Perylene_2H12
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 36 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 3.4641 -0.4999 0.0 0
M  V30 4 C 2.598 0.9999 0.0 0
M  V30 5 C 1.732 -1.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 1.732 1.4999 0.0 0
M  V30 10 C 3.4641 1.4999 0.0 0
M  V30 11 C 2.598 -1.9999 0.0 0
M  V30 12 C 0.866 -2.0 0.0 0
M  V30 13 C 0.866 0.9999 0.0 0
M  V30 14 H 0.0 -0.5 0.0 0 MASS=2
M  V30 15 C 4.3301 -1.9999 0.0 0
M  V30 16 C 4.3301 0.9999 0.0 0
M  V30 17 H 5.1961 -0.5 0.0 0 MASS=2
M  V30 18 H 1.732 2.5 0.0 0 MASS=2
M  V30 19 H 3.4641 2.4999 0.0 0 MASS=2
M  V30 20 C 2.598 -3.0 0.0 0
M  V30 21 C 0.866 -3.0 0.0 0
M  V30 22 H 0.0 -1.5 0.0 0 MASS=2
M  V30 23 H 0.0 1.4999 0.0 0 MASS=2
M  V30 24 C 4.3301 -3.0 0.0 0
M  V30 25 H 5.1961 -1.4999 0.0 0 MASS=2
M  V30 26 H 5.1961 1.4999 0.0 0 MASS=2
M  V30 27 C 1.732 -3.5 0.0 0
M  V30 28 C 3.4641 -3.4999 0.0 0
M  V30 29 H 0.0 -3.5 0.0 0 MASS=2
M  V30 30 H 5.1961 -3.5 0.0 0 MASS=2
M  V30 31 H 1.732 -4.5 0.0 0 MASS=2
M  V30 32 H 3.4641 -4.5 0.0 0 MASS=2
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 2 4 10
M  V30 10 1 5 11
M  V30 11 2 5 12
M  V30 12 1 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 2 8 16
M  V30 16 1 8 17
M  V30 17 1 9 18
M  V30 18 1 10 19
M  V30 19 1 11 20
M  V30 20 1 12 21
M  V30 21 1 12 22
M  V30 22 1 13 23
M  V30 23 2 15 24
M  V30 24 1 15 25
M  V30 25 1 16 26
M  V30 26 1 20 27
M  V30 27 2 20 28
M  V30 28 1 21 29
M  V30 29 1 24 30
M  V30 30 1 27 31
M  V30 31 1 28 32
M  V30 32 2 7 11
M  V30 33 2 9 13
M  V30 34 1 10 16
M  V30 35 2 21 27
M  V30 36 1 24 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
1

>  <NAME>
Perylene_2H12

>  <Molecular Formula>
C20D12

>  <Monoisotopic Mass>
264.168

>  <SMILES>
[2H]C1=C([2H])C2=C3C(=C1[2H])C1=C([2H])C([2H])=C([2H])C4=C1C(=C([2H])C([2H])=C4[2H])C3=C([2H])C([2H])=C2[2H]

>  <InChI>
InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D

>  <InChIKey>
CSHWQDPOILHKBI-AQZSQYOVSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenanthrenes and derivatives

>  <Subclass>


>  <Parent Level 1>
Phenanthrenes and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.7072

>  <cLogS>
-7.914

>  <Druglikeness>
-2.1841

>  <NP-class probability>
0.35

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2

>  <MS_READY_InChI>
InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H

>  <QSAR_READY_SMILES>
C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2

>  <QSAR_READY_InChI>
InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H

>  <DTXSID>
DTXSID60934397

>  <DTXCID>
DTXCID601363045

>  <CASRN>
1520-96-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.45E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
910.302

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
895.527

>  <BOILING_POINT_DEGC_OPERA_PRED>
486.93

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.06E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
0.871916

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.3435

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
549080

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.04911

>  <MELTING_POINT_DEGC_OPERA_PRED>
225.812

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
5.24E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.34E-09

$$$$
Perylene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.0 0.0 0.0 0
M  V30 2 C 0.0 -1.0 0.0 0
M  V30 3 C 0.866 0.4999 0.0 0
M  V30 4 C -0.866 0.4999 0.0 0
M  V30 5 C 0.866 -1.5 0.0 0
M  V30 6 C -0.866 -1.4999 0.0 0
M  V30 7 C 1.732 0.0 0.0 0
M  V30 8 C 0.866 1.4999 0.0 0
M  V30 9 C -1.732 0.0 0.0 0
M  V30 10 C -0.866 1.5 0.0 0
M  V30 11 C 1.732 -0.9999 0.0 0
M  V30 12 C 0.866 -2.5 0.0 0
M  V30 13 C -1.732 -0.9999 0.0 0
M  V30 14 C 2.598 0.4999 0.0 0
M  V30 15 C 0.0 2.0 0.0 0
M  V30 16 C 2.598 -1.4999 0.0 0
M  V30 17 C 1.732 -3.0 0.0 0
M  V30 18 C 3.4641 0.0 0.0 0
M  V30 19 C 2.598 -2.5 0.0 0
M  V30 20 C 3.4641 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 2 4 10
M  V30 10 1 5 11
M  V30 11 2 5 12
M  V30 12 1 6 13
M  V30 13 1 7 14
M  V30 14 2 8 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 2 7 11
M  V30 21 2 9 13
M  V30 22 1 10 15
M  V30 23 2 17 19
M  V30 24 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
2

>  <NAME>
Perylene

>  <Molecular Formula>
C20H12

>  <Monoisotopic Mass>
252.0939

>  <SMILES>
C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2

>  <InChI>
InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H

>  <InChIKey>
CSHWQDPOILHKBI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenanthrenes and derivatives

>  <Subclass>


>  <Parent Level 1>
Phenanthrenes and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.7072

>  <cLogS>
-7.914

>  <Druglikeness>
-2.1841

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2

>  <MS_READY_InChI>
InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H

>  <QSAR_READY_SMILES>
C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2

>  <QSAR_READY_InChI>
InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H

>  <DTXSID>
DTXSID4047753

>  <DTXCID>
DTXCID9027736

>  <CASRN>
198-55-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.82E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
724.436

>  <BOILING_POINT_DEGC_TEST_PRED>
480.019

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.14E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.275

>  <DEVTOX_TEST_PRED>
0.355

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.14E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
230.615

>  <MELTING_POINT_DEGC_TEST_PRED>
207.823

>  <AMES_MUTAGENICITY_TEST_PRED>
1.037

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
44.403

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.44E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.49E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.74E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.45E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
910.302

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
895.527

>  <BOILING_POINT_DEGC_OPERA_PRED>
486.93

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.06E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
0.871916

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.3435

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
549080

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.04911

>  <MELTING_POINT_DEGC_OPERA_PRED>
225.812

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
5.24E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.34E-09

$$$$
Phenanthrene_2H10
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.732 -0.5 0.0 0
M  V30 2 C 1.732 -1.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 0.866 0.0 0.0 0
M  V30 5 C 2.598 -2.0 0.0 0
M  V30 6 C 0.866 -1.9999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.9999 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 H 0.0 -0.5 0.0 0 MASS=2
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 C 2.598 -3.0 0.0 0
M  V30 13 C 0.866 -2.9999 0.0 0
M  V30 14 H 0.0 -1.4999 0.0 0 MASS=2
M  V30 15 H 4.3301 0.0 0.0 0 MASS=2
M  V30 16 C 1.732 1.5 0.0 0
M  V30 17 H 3.4641 1.4999 0.0 0 MASS=2
M  V30 18 H 0.0 1.4999 0.0 0 MASS=2
M  V30 19 H 4.3301 -2.0 0.0 0 MASS=2
M  V30 20 C 1.732 -3.5 0.0 0
M  V30 21 H 3.4641 -3.5 0.0 0 MASS=2
M  V30 22 H 0.0 -3.4999 0.0 0 MASS=2
M  V30 23 H 1.732 2.5 0.0 0 MASS=2
M  V30 24 H 1.732 -4.5 0.0 0 MASS=2
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 2 4 9
M  V30 9 1 4 10
M  V30 10 2 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 2 8 16
M  V30 16 1 8 17
M  V30 17 1 9 18
M  V30 18 1 11 19
M  V30 19 2 12 20
M  V30 20 1 12 21
M  V30 21 1 13 22
M  V30 22 1 16 23
M  V30 23 1 20 24
M  V30 24 1 7 11
M  V30 25 1 9 16
M  V30 26 1 13 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
3

>  <NAME>
Phenanthrene_2H10

>  <Molecular Formula>
C14D10

>  <Monoisotopic Mass>
188.14

>  <SMILES>
[2H]C1=C([2H])C2=C([2H])C([2H])=C3C([2H])=C([2H])C([2H])=C([2H])C3=C2C([2H])=C1[2H]

>  <InChI>
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D

>  <InChIKey>
YNPNZTXNASCQKK-LHNTUAQVSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenanthrenes and derivatives

>  <Subclass>


>  <Parent Level 1>
Phenanthrenes and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.0484

>  <cLogS>
-4.828

>  <Druglikeness>
-2.3575

>  <NP-class probability>
0.35

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2

>  <MS_READY_InChI>
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

>  <QSAR_READY_SMILES>
C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2

>  <QSAR_READY_InChI>
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

>  <DTXSID>
DTXSID60893475

>  <DTXCID>
DTXCID601323491

>  <CASRN>
1517-22-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.33E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
2486.86

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
42.3429

>  <BOILING_POINT_DEGC_OPERA_PRED>
339.957

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.26E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
5.0103

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.55002

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
22309.4

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.46529

>  <MELTING_POINT_DEGC_OPERA_PRED>
156.882

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000111975

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.43E-06

$$$$
Phenanthrene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.0 0.0 0.0 0
M  V30 2 C 0.0 -1.5 0.0 0
M  V30 3 C 1.299 0.7499 0.0 0
M  V30 4 C -1.299 0.7499 0.0 0
M  V30 5 C 1.299 -2.25 0.0 0
M  V30 6 C -1.299 -2.25 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.299 2.25 0.0 0
M  V30 9 C -1.299 2.2499 0.0 0
M  V30 10 C 2.598 -1.4999 0.0 0
M  V30 11 C 1.299 -3.75 0.0 0
M  V30 12 C -1.299 -3.75 0.0 0
M  V30 13 C 0.0 3.0 0.0 0
M  V30 14 C 0.0 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 2 4 9
M  V30 9 2 5 10
M  V30 10 1 5 11
M  V30 11 2 6 12
M  V30 12 2 8 13
M  V30 13 2 11 14
M  V30 14 1 7 10
M  V30 15 1 9 13
M  V30 16 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
4

>  <NAME>
Phenanthrene

>  <Molecular Formula>
C14H10

>  <Monoisotopic Mass>
178.07825

>  <SMILES>
C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2

>  <InChI>
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

>  <InChIKey>
YNPNZTXNASCQKK-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenanthrenes and derivatives

>  <Subclass>


>  <Parent Level 1>
Phenanthrenes and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.0484

>  <cLogS>
-4.828

>  <Druglikeness>
-2.3575

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2

>  <MS_READY_InChI>
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

>  <QSAR_READY_SMILES>
C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2

>  <QSAR_READY_InChI>
InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

>  <DTXSID>
DTXSID6024254

>  <DTXCID>
DTXCID904254

>  <CASRN>
85-01-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
8.35E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
633.87

>  <BOILING_POINT_DEGC_TEST_PRED>
340.522

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.62E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.117

>  <DEVTOX_TEST_PRED>
0.651

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.02E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
150.039

>  <MELTING_POINT_DEGC_TEST_PRED>
96.962

>  <AMES_MUTAGENICITY_TEST_PRED>
0.629

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00893306

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
39.414

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
126.54

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
5.40E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
7.44732

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.90E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.55E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.33E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
2486.86

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
42.3429

>  <BOILING_POINT_DEGC_OPERA_PRED>
339.957

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.26E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
5.0103

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.55002

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
22309.4

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.46529

>  <MELTING_POINT_DEGC_OPERA_PRED>
156.882

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000111975

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.43E-06

$$$$
Anthracene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.0 0.0 0.0 0
M  V30 2 C 0.0 -1.5 0.0 0
M  V30 3 C 1.299 0.7499 0.0 0
M  V30 4 C -1.299 0.7499 0.0 0
M  V30 5 C 1.299 -2.25 0.0 0
M  V30 6 C -1.299 -2.25 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C -2.598 0.0 0.0 0
M  V30 9 C 2.598 -1.4999 0.0 0
M  V30 10 C -2.598 -1.4999 0.0 0
M  V30 11 C 3.8971 0.7499 0.0 0
M  V30 12 C 3.8971 -2.2499 0.0 0
M  V30 13 C 5.1961 0.0 0.0 0
M  V30 14 C 5.1961 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 2 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 7 9
M  V30 15 2 8 10
M  V30 16 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
5

>  <NAME>
Anthracene

>  <Molecular Formula>
C14H10

>  <Monoisotopic Mass>
178.07825

>  <SMILES>
C1=CC2=CC3=C(C=CC=C3)C=C2C=C1

>  <InChI>
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

>  <InChIKey>
MWPLVEDNUUSJAV-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Anthracenes

>  <Subclass>


>  <Parent Level 1>
Anthracenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.0484

>  <cLogS>
-4.828

>  <Druglikeness>
-2.3575

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=CC3=C(C=CC=C3)C=C2C=C1

>  <MS_READY_InChI>
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

>  <QSAR_READY_SMILES>
C1=CC2=CC3=C(C=CC=C3)C=C2C=C1

>  <QSAR_READY_InChI>
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

>  <DTXSID>
DTXSID0023878

>  <DTXCID>
DTXCID203878

>  <CASRN>
120-12-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.34E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
613.762

>  <BOILING_POINT_DEGC_TEST_PRED>
340.391

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.01E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.126

>  <DEVTOX_TEST_PRED>
0.644

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.31E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
155.569

>  <MELTING_POINT_DEGC_TEST_PRED>
119.759

>  <AMES_MUTAGENICITY_TEST_PRED>
0.603

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0086896

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
39.414

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
126.581

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000055847

>  <VISCOSITY_CP_CP_TEST_PRED>
7.6913

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.30E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.35E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.07E-10

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1839.89

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
122.522

>  <BOILING_POINT_DEGC_OPERA_PRED>
339.957

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.54E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
4.46837

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.55002

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
20375.7

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.45094

>  <MELTING_POINT_DEGC_OPERA_PRED>
156.882

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.09E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.43E-06

$$$$
Acenaphthylene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.866 0.5 0.0 0
M  V30 2 C 0.0 0.0 0.0 0
M  V30 3 C -1.732 0.0 0.0 0
M  V30 4 C -0.7109 1.5204 0.0 0
M  V30 5 C 0.0 -1.0 0.0 0
M  V30 6 C 0.951 0.309 0.0 0
M  V30 7 C -1.732 -0.9999 0.0 0
M  V30 8 C 0.2025 1.9272 0.0 0
M  V30 9 C -0.866 -1.5 0.0 0
M  V30 10 C 0.951 -1.309 0.0 0
M  V30 11 C 1.0115 1.3394 0.0 0
M  V30 12 C 1.5388 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 2 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 9
M  V30 13 2 8 11
M  V30 14 2 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
6

>  <NAME>
Acenaphthylene

>  <Molecular Formula>
C12H8

>  <Monoisotopic Mass>
152.0626

>  <SMILES>
C1=CC2=C3C1=CC=CC3=CC=C2

>  <InChI>
InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H

>  <InChIKey>
HXGDTGSAIMULJN-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Acenaphthylenes

>  <Subclass>


>  <Parent Level 1>
Acenaphthylenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.2746

>  <cLogS>
-4.272

>  <Druglikeness>
-1.7224

>  <NP-class probability>
0.41

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=C3C1=CC=CC3=CC=C2

>  <MS_READY_InChI>
InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H

>  <QSAR_READY_SMILES>
C1=CC2=C3C1=CC=CC3=CC=C2

>  <QSAR_READY_InChI>
InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H

>  <DTXSID>
DTXSID3023845

>  <DTXCID>
DTXCID103845

>  <CASRN>
208-96-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.05E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
380.189

>  <BOILING_POINT_DEGC_TEST_PRED>
292.903

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.42E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.158

>  <DEVTOX_TEST_PRED>
0.71

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.49E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
141.457

>  <MELTING_POINT_DEGC_TEST_PRED>
93.493

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00774462

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
6.10E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
4.00867

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00180717

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.77E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.10E-10

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
269.569

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
37.951

>  <BOILING_POINT_DEGC_OPERA_PRED>
280.041

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000114058

>  <OPERA_KM_DAYS_OPERA_PRED>
3.31174

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
6.56164

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
5616.4

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.94091

>  <MELTING_POINT_DEGC_OPERA_PRED>
92.4506

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00660999

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000107342

$$$$
Acenaphthene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.866 0.5 0.0 0
M  V30 2 C 0.0 0.0 0.0 0
M  V30 3 C -1.732 0.0 0.0 0
M  V30 4 C -0.7109 1.5204 0.0 0
M  V30 5 C 0.0 -1.0 0.0 0
M  V30 6 C 0.951 0.309 0.0 0
M  V30 7 C -1.732 -0.9999 0.0 0
M  V30 8 C 0.2025 1.9272 0.0 0
M  V30 9 C -0.866 -1.5 0.0 0
M  V30 10 C 0.951 -1.309 0.0 0
M  V30 11 C 1.0115 1.3394 0.0 0
M  V30 12 C 1.5388 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 2 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 9
M  V30 13 2 8 11
M  V30 14 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
7

>  <NAME>
Acenaphthene

>  <Molecular Formula>
C12H10

>  <Monoisotopic Mass>
154.07825

>  <SMILES>
C1CC2=C3C1=CC=CC3=CC=C2

>  <InChI>
InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2

>  <InChIKey>
CWRYPZZKDGJXCA-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>


>  <Parent Level 1>
Naphthalenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.3268

>  <cLogS>
-3.774

>  <Druglikeness>
-3.4202

>  <NP-class probability>
0.9

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1CC2=C3C1=CC=CC3=CC=C2

>  <MS_READY_InChI>
InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2

>  <QSAR_READY_SMILES>
C1CC2=C3C1=CC=CC3=CC=C2

>  <QSAR_READY_InChI>
InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2

>  <DTXSID>
DTXSID3021774

>  <DTXCID>
DTXCID201774

>  <CASRN>
83-32-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.46E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
366.438

>  <BOILING_POINT_DEGC_TEST_PRED>
290.519

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.52E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.11

>  <DEVTOX_TEST_PRED>
0.578

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.11E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
129.066

>  <MELTING_POINT_DEGC_TEST_PRED>
79.597

>  <AMES_MUTAGENICITY_TEST_PRED>
0.399

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.009977

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
39.758

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
125.792

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000120781

>  <VISCOSITY_CP_CP_TEST_PRED>
5.40754

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00145881

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.37E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
5.78E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
755.891

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
38.9348

>  <BOILING_POINT_DEGC_OPERA_PRED>
278.932

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000184171

>  <OPERA_KM_DAYS_OPERA_PRED>
3.19043

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
6.32789

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
3896.37

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.9209

>  <MELTING_POINT_DEGC_OPERA_PRED>
93.2455

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00214836

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.66E-05

$$$$
Fluoranthene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.866 0.5 0.0 0
M  V30 2 C 0.0 0.0 0.0 0
M  V30 3 C -1.732 0.0 0.0 0
M  V30 4 C -0.7109 1.5204 0.0 0
M  V30 5 C 0.0 -1.0 0.0 0
M  V30 6 C 0.951 0.309 0.0 0
M  V30 7 C -1.732 -0.9999 0.0 0
M  V30 8 C 0.2025 1.9272 0.0 0
M  V30 9 C 0.951 -1.309 0.0 0
M  V30 10 C -0.866 -1.5 0.0 0
M  V30 11 C 1.5388 -0.5 0.0 0
M  V30 12 C 1.0115 1.3394 0.0 0
M  V30 13 C 1.3577 -2.2225 0.0 0
M  V30 14 C 2.5333 -0.6045 0.0 0
M  V30 15 C 2.3523 -2.327 0.0 0
M  V30 16 C 2.9401 -1.518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 2 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 7 10
M  V30 17 2 8 12
M  V30 18 2 9 11
M  V30 19 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
8

>  <NAME>
Fluoranthene

>  <Molecular Formula>
C16H10

>  <Monoisotopic Mass>
202.07825

>  <SMILES>
C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1

>  <InChI>
InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H

>  <InChIKey>
GVEPBJHOBDJJJI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>


>  <Parent Level 1>
Naphthalenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.5128

>  <cLogS>
-6.308

>  <Druglikeness>
-2.1841

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1

>  <MS_READY_InChI>
InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H

>  <QSAR_READY_SMILES>
C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C16H10/c1-2-8-13-12(7-1)14-9-3-5-11-6-4-10-15(13)16(11)14/h1-10H

>  <DTXSID>
DTXSID3024104

>  <DTXCID>
DTXCID204104

>  <CASRN>
206-44-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.45E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
480.839

>  <BOILING_POINT_DEGC_TEST_PRED>
378.496

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.51E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.243

>  <DEVTOX_TEST_PRED>
0.74

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.19E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
189.415

>  <MELTING_POINT_DEGC_TEST_PRED>
142.885

>  <AMES_MUTAGENICITY_TEST_PRED>
0.836

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00490908

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
125.925

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.30E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.71E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.18E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.98E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3528.4

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
147.199

>  <BOILING_POINT_DEGC_OPERA_PRED>
393.972

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000008917

>  <OPERA_KM_DAYS_OPERA_PRED>
0.957691

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.855

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
63177.5

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.16033

>  <MELTING_POINT_DEGC_OPERA_PRED>
108.056

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
9.08E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.13E-06

$$$$
Pyrene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.0 0.0 0.0 0
M  V30 2 C 0.0 -1.0 0.0 0
M  V30 3 C 0.866 0.4999 0.0 0
M  V30 4 C -0.866 0.4999 0.0 0
M  V30 5 C 0.866 -1.5 0.0 0
M  V30 6 C -0.866 -1.4999 0.0 0
M  V30 7 C 1.732 0.0 0.0 0
M  V30 8 C 0.866 1.4999 0.0 0
M  V30 9 C -1.732 0.0 0.0 0
M  V30 10 C -0.866 1.5 0.0 0
M  V30 11 C 1.732 -0.9999 0.0 0
M  V30 12 C 0.866 -2.5 0.0 0
M  V30 13 C -1.732 -0.9999 0.0 0
M  V30 14 C -0.866 -2.4999 0.0 0
M  V30 15 C 0.0 2.0 0.0 0
M  V30 16 C 0.0 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 2 3 8
M  V30 8 2 4 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 2 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 1 8 15
M  V30 15 1 12 16
M  V30 16 2 7 11
M  V30 17 1 9 13
M  V30 18 2 10 15
M  V30 19 2 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
9

>  <NAME>
Pyrene

>  <Molecular Formula>
C16H10

>  <Monoisotopic Mass>
202.07825

>  <SMILES>
C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1

>  <InChI>
InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

>  <InChIKey>
BBEAQIROQSPTKN-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Pyrenes

>  <Subclass>


>  <Parent Level 1>
Pyrenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.6896

>  <cLogS>
-6.072

>  <Druglikeness>
-2.3575

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1

>  <MS_READY_InChI>
InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

>  <QSAR_READY_SMILES>
C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1

>  <QSAR_READY_InChI>
InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

>  <DTXSID>
DTXSID3024289

>  <DTXCID>
DTXCID804289

>  <CASRN>
129-00-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.14E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
529.663

>  <BOILING_POINT_DEGC_TEST_PRED>
415.21

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.52E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.234

>  <DEVTOX_TEST_PRED>
0.342

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.10E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
189.229

>  <MELTING_POINT_DEGC_TEST_PRED>
173.707

>  <AMES_MUTAGENICITY_TEST_PRED>
0.842

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00704693

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
41.97

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
122.478

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.91E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
8.69E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.21E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.98E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1557.35

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
237.283

>  <BOILING_POINT_DEGC_OPERA_PRED>
393.972

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.19E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
2.08881

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.855

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
79473.2

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.88312

>  <MELTING_POINT_DEGC_OPERA_PRED>
152.013

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.48E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
7.22E-07

$$$$
para-Terphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 0.866 0.9999 0.0 0
M  V30 5 C -0.866 0.0 0.0 0
M  V30 6 C 0.0 -1.4999 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 1.4999 0.0 0
M  V30 9 C -1.732 -0.4999 0.0 0
M  V30 10 C -0.866 -1.9999 0.0 0
M  V30 11 C 2.598 0.9999 0.0 0
M  V30 12 C -1.732 -1.4999 0.0 0
M  V30 13 C 3.4641 1.4999 0.0 0
M  V30 14 C 4.3301 0.9999 0.0 0
M  V30 15 C 3.4641 2.4999 0.0 0
M  V30 16 C 5.1961 1.4999 0.0 0
M  V30 17 C 4.3301 2.9999 0.0 0
M  V30 18 C 5.1961 2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 7 11
M  V30 11 2 9 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 8 11
M  V30 19 1 10 12
M  V30 20 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
10

>  <NAME>
para-Terphenyl

>  <Molecular Formula>
C18H14

>  <Monoisotopic Mass>
230.10955

>  <SMILES>
C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1

>  <InChI>
InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H

>  <InChIKey>
XJKSTNDFUHDPQJ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Terphenyls

>  <Parent Level 1>
P-terphenyls

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.978

>  <cLogS>
-5.788

>  <Druglikeness>
-2.1841

>  <NP-class probability>
0.87

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H

>  <QSAR_READY_SMILES>
C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H

>  <DTXSID>
DTXSID6029121

>  <DTXCID>
DTXCID907888

>  <CASRN>
92-94-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.12E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
1009.25

>  <BOILING_POINT_DEGC_TEST_PRED>
375.374

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.75E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.078

>  <DEVTOX_TEST_PRED>
0.731

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.74E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
174.56

>  <MELTING_POINT_DEGC_TEST_PRED>
103.476

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.108

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0104713

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
41.177

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
134.545

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
5.74E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000039355

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.30E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.00E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
2374.84

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
45.6307

>  <BOILING_POINT_DEGC_OPERA_PRED>
357.011

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.69E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
5.27913

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.64489

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
13693

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.02865

>  <MELTING_POINT_DEGC_OPERA_PRED>
117.64

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.04E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
9.57E-07

$$$$
Retene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.3301 -1.9999 0.0 0
M  V30 2 C 3.4641 -1.4999 0.0 0
M  V30 3 C 4.3301 -2.9999 0.0 0
M  V30 4 C 5.1961 -1.4999 0.0 0
M  V30 5 C 2.598 -1.9999 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 5.1961 -3.4999 0.0 0
M  V30 8 C 3.4641 -3.4999 0.0 0
M  V30 9 C 6.0621 -1.9999 0.0 0
M  V30 10 C 1.732 -1.4999 0.0 0
M  V30 11 C 2.598 -2.9999 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 C 6.0621 -2.9999 0.0 0
M  V30 14 C 5.1961 -4.4999 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 2 3 8
M  V30 8 2 4 9
M  V30 9 1 5 10
M  V30 10 2 5 11
M  V30 11 2 6 12
M  V30 12 2 7 13
M  V30 13 1 7 14
M  V30 14 2 10 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 8 11
M  V30 19 1 9 13
M  V30 20 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
11

>  <NAME>
Retene

>  <Molecular Formula>
C18H18

>  <Monoisotopic Mass>
234.14085

>  <SMILES>
CC(C)C1=CC2=C(C=C1)C1=C(C=C2)C(C)=CC=C1

>  <InChI>
InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3

>  <InChIKey>
NXLOLUFNDSBYTP-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Diterpenoids

>  <Parent Level 1>
Diterpenoids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.5793

>  <cLogS>
-6.043

>  <Druglikeness>
-2.5088

>  <NP-class probability>
0.98

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)C1=CC2=C(C=C1)C1=C(C=C2)C(C)=CC=C1

>  <MS_READY_InChI>
InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3

>  <QSAR_READY_SMILES>
CC(C)C1=CC2=C(C=C1)C1=C(C=C2)C(C)=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3

>  <DTXSID>
DTXSID7058701

>  <DTXCID>
DTXCID8032388

>  <CASRN>
483-65-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.46E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
657.658

>  <BOILING_POINT_DEGC_TEST_PRED>
391.625

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.80E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.072

>  <DEVTOX_TEST_PRED>
0.817

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.05E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
168.502

>  <MELTING_POINT_DEGC_TEST_PRED>
109.637

>  <AMES_MUTAGENICITY_TEST_PRED>
0.73

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00608135

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
36.085

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
119.954

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
8.61E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.60E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.15E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.00E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1014.32

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
27.4953

>  <BOILING_POINT_DEGC_OPERA_PRED>
389.89

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
8.55E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
2.23003

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.53031

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
110914

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.54246

>  <MELTING_POINT_DEGC_OPERA_PRED>
101.257

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
9.30E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.50E-07

$$$$
Benzo[b]naphtho[2,1-d]thiophene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.0 0.0 0.0 0
M  V30 2 C 0.0 -1.0 0.0 0
M  V30 3 C 0.951 0.309 0.0 0
M  V30 4 C -0.7431 -1.6691 0.0 0
M  V30 5 C 0.951 -1.309 0.0 0
M  V30 6 C 1.5388 -0.5 0.0 0
M  V30 7 C 1.3577 1.2225 0.0 0
M  V30 8 C -0.5352 -2.6472 0.0 0
M  V30 9 C -1.6942 -1.3601 0.0 0
M  V30 10 C 1.1589 -2.2871 0.0 0
M  V30 11 C 2.5333 -0.3954 0.0 0
M  V30 12 C 2.3523 1.327 0.0 0
M  V30 13 C 0.4158 -2.9562 0.0 0
M  V30 14 C -1.2783 -3.3164 0.0 0
M  V30 15 C -2.4373 -2.0292 0.0 0
M  V30 16 C 2.9401 0.518 0.0 0
M  V30 17 C -2.2294 -3.0073 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 2 11 16
M  V30 16 1 14 17
M  V30 17 1 5 6
M  V30 18 2 10 13
M  V30 19 1 12 16
M  V30 20 2 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
12

>  <NAME>
Benzo[b]naphtho[2,1-d]thiophene

>  <Molecular Formula>
C16H10S

>  <Monoisotopic Mass>
234.05032

>  <SMILES>
S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2

>  <InChI>
InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10H

>  <InChIKey>
YEUHHUCOSQOCIX-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>
Naphthothiophenes

>  <Parent Level 1>
Naphthothiophenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.7476

>  <cLogS>
-5.8

>  <Druglikeness>
-1.2484

>  <NP-class probability>
0.99

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2

>  <MS_READY_InChI>
InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10H

>  <QSAR_READY_SMILES>
S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2

>  <QSAR_READY_InChI>
InChI=1S/C16H10S/c1-2-6-12-11(5-1)9-10-14-13-7-3-4-8-15(13)17-16(12)14/h1-10H

>  <DTXSID>
DTXSID8075205

>  <DTXCID>
DTXCID1036961

>  <CASRN>
239-35-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.89E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
174.181

>  <BOILING_POINT_DEGC_TEST_PRED>
414.529

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.28E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.27

>  <DEVTOX_TEST_PRED>
0.362

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
173.013

>  <MELTING_POINT_DEGC_TEST_PRED>
156.449

>  <AMES_MUTAGENICITY_TEST_PRED>
0.834

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00647143

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
8.38E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.95E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.49E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.10E-10

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
683.621

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
161.134

>  <BOILING_POINT_DEGC_OPERA_PRED>
393.724

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.42E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
2.08745

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.8607

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
116611

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.51313

>  <MELTING_POINT_DEGC_OPERA_PRED>
188.829

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.14E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.15E-07

$$$$
2,3-Benzofluorene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.732 0.0 0.0 0
M  V30 2 C -1.732 -0.9999 0.0 0
M  V30 3 C -0.866 0.4999 0.0 0
M  V30 4 C -2.598 0.4999 0.0 0
M  V30 5 C -0.866 -1.5 0.0 0
M  V30 6 C -2.598 -1.4999 0.0 0
M  V30 7 C 0.0 0.0 0.0 0
M  V30 8 C -3.4641 0.0 0.0 0
M  V30 9 C 0.0 -1.0 0.0 0
M  V30 10 C -3.4641 -0.9999 0.0 0
M  V30 11 C 0.951 0.309 0.0 0
M  V30 12 C 0.951 -1.309 0.0 0
M  V30 13 C 1.5388 -0.5 0.0 0
M  V30 14 C 1.3577 1.2225 0.0 0
M  V30 15 C 2.5333 -0.3954 0.0 0
M  V30 16 C 2.3523 1.327 0.0 0
M  V30 17 C 2.9401 0.518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 2 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 7 9
M  V30 18 2 8 10
M  V30 19 1 12 13
M  V30 20 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
13

>  <NAME>
2,3-Benzofluorene

>  <Molecular Formula>
C17H12

>  <Monoisotopic Mass>
216.0939

>  <SMILES>
C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2

>  <InChI>
InChI=1S/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2

>  <InChIKey>
HAPOJKSPCGLOOD-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Fluorenes

>  <Subclass>


>  <Parent Level 1>
Fluorenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.8723

>  <cLogS>
-5.933

>  <Druglikeness>
-2.3702

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2

>  <MS_READY_InChI>
InChI=1S/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2

>  <QSAR_READY_SMILES>
C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2

>  <QSAR_READY_InChI>
InChI=1S/C17H12/c1-2-6-13-11-17-15(9-12(13)5-1)10-14-7-3-4-8-16(14)17/h1-9,11H,10H2

>  <DTXSID>
DTXSID1022477

>  <DTXCID>
DTXCID902477

>  <CASRN>
243-17-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.30E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
688.652

>  <BOILING_POINT_DEGC_TEST_PRED>
383.639

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.45E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.163

>  <DEVTOX_TEST_PRED>
0.925

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
7.03E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
179.889

>  <MELTING_POINT_DEGC_TEST_PRED>
150.943

>  <AMES_MUTAGENICITY_TEST_PRED>
0.81

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.011722

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
127.962

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000013213

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.31E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.10E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.03E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
754.711

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
58.0793

>  <BOILING_POINT_DEGC_OPERA_PRED>
372.46

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.09E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
0.408669

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.51962

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
118811

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.76704

>  <MELTING_POINT_DEGC_OPERA_PRED>
210.9

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
5.54E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.21E-08

$$$$
Benzo[ghi]fluoranthene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -0.866 0.5 0.0 0
M  V30 2 C 0.0 0.0 0.0 0
M  V30 3 C -1.732 0.0 0.0 0
M  V30 4 C -0.7109 1.5204 0.0 0
M  V30 5 C 0.0 -1.0 0.0 0
M  V30 6 C 0.951 0.309 0.0 0
M  V30 7 C -1.732 -0.9999 0.0 0
M  V30 8 C 0.2025 1.9272 0.0 0
M  V30 9 C -0.866 -1.5 0.0 0
M  V30 10 C 0.951 -1.309 0.0 0
M  V30 11 C 1.0115 1.3394 0.0 0
M  V30 12 C 1.5388 -0.5 0.0 0
M  V30 13 C -0.7109 -2.5204 0.0 0
M  V30 14 C 1.0115 -2.3394 0.0 0
M  V30 15 C 2.0463 1.5396 0.0 0
M  V30 16 C 2.5289 -0.1238 0.0 0
M  V30 17 C 0.2025 -2.9272 0.0 0
M  V30 18 C 2.7678 0.8472 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 2 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 2 15 18
M  V30 18 1 7 9
M  V30 19 2 8 11
M  V30 20 1 10 12
M  V30 21 2 14 17
M  V30 22 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
14

>  <NAME>
Benzo[ghi]fluoranthene

>  <Molecular Formula>
C18H10

>  <Monoisotopic Mass>
226.07825

>  <SMILES>
C1=CC2=CC=C3C=CC4=CC=CC5=C4C3=C2C5=C1

>  <InChI>
InChI=1S/C18H10/c1-3-11-7-9-13-10-8-12-4-2-6-15-14(5-1)16(11)18(13)17(12)15/h1-10H

>  <InChIKey>
YEIHPPOCKIHUQJ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenanthrenes and derivatives

>  <Subclass>


>  <Parent Level 1>
Phenanthrenes and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.2424

>  <cLogS>
-7.434

>  <Druglikeness>
-2.1841

>  <NP-class probability>
0.97

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=CC=C3C=CC4=CC=CC5=C4C3=C2C5=C1

>  <MS_READY_InChI>
InChI=1S/C18H10/c1-3-11-7-9-13-10-8-12-4-2-6-15-14(5-1)16(11)18(13)17(12)15/h1-10H

>  <QSAR_READY_SMILES>
C1=CC2=CC=C3C=CC4=CC=CC5=C4C3=C2C5=C1

>  <QSAR_READY_InChI>
InChI=1S/C18H10/c1-3-11-7-9-13-10-8-12-4-2-6-15-14(5-1)16(11)18(13)17(12)15/h1-10H

>  <DTXSID>
DTXSID4075455

>  <DTXCID>
DTXCID1036254

>  <CASRN>
203-12-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.06E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
690.24

>  <BOILING_POINT_DEGC_TEST_PRED>
424.668

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.11E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.298

>  <DEVTOX_TEST_PRED>
0.517

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.63E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
182.784

>  <MELTING_POINT_DEGC_TEST_PRED>
185.3

>  <AMES_MUTAGENICITY_TEST_PRED>
1.003

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
6.15E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.00E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.09E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.78E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1418.29

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
350.184

>  <BOILING_POINT_DEGC_OPERA_PRED>
435.92

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.33E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
2.17305

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.92031

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
281574

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.70337

>  <MELTING_POINT_DEGC_OPERA_PRED>
185.396

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.15E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.48E-08

$$$$
Triphenylene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.0 0.0 0.0 0
M  V30 2 C 0.0 -1.5 0.0 0
M  V30 3 C 1.299 0.7499 0.0 0
M  V30 4 C -1.299 0.7499 0.0 0
M  V30 5 C 1.299 -2.25 0.0 0
M  V30 6 C -1.299 -2.25 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.299 2.2499 0.0 0
M  V30 9 C -2.598 0.0 0.0 0
M  V30 10 C 2.598 -1.5 0.0 0
M  V30 11 C 1.299 -3.75 0.0 0
M  V30 12 C -2.598 -1.4999 0.0 0
M  V30 13 C 3.8971 0.75 0.0 0
M  V30 14 C 2.598 3.0 0.0 0
M  V30 15 C 3.8971 -2.25 0.0 0
M  V30 16 C 2.598 -4.5 0.0 0
M  V30 17 C 3.8971 2.25 0.0 0
M  V30 18 C 3.8971 -3.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 2 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 2 13 17
M  V30 17 2 15 18
M  V30 18 2 7 10
M  V30 19 1 9 12
M  V30 20 1 14 17
M  V30 21 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
15

>  <NAME>
Triphenylene

>  <Molecular Formula>
C18H12

>  <Monoisotopic Mass>
228.0939

>  <SMILES>
C1=CC=C2C(=C1)C1=CC=CC=C1C1=CC=CC=C21

>  <InChI>
InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H

>  <InChIKey>
SLGBZMMZGDRARJ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenanthrenes and derivatives

>  <Subclass>
Triphenylenes

>  <Parent Level 1>
Triphenylenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.2428

>  <cLogS>
-6.434

>  <Druglikeness>
-2.3575

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC=C2C(=C1)C1=CC=CC=C1C1=CC=CC=C21

>  <MS_READY_InChI>
InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H

>  <QSAR_READY_SMILES>
C1=CC=C2C(=C1)C1=CC=CC=C1C1=CC=CC=C21

>  <QSAR_READY_InChI>
InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H

>  <DTXSID>
DTXSID9059757

>  <DTXCID>
DTXCID7036537

>  <CASRN>
217-59-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.75E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
613.762

>  <BOILING_POINT_DEGC_TEST_PRED>
456.479

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.21E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.178

>  <DEVTOX_TEST_PRED>
0.561

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.53E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
193.751

>  <MELTING_POINT_DEGC_TEST_PRED>
212.935

>  <AMES_MUTAGENICITY_TEST_PRED>
0.907

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00781628

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
41.554

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
125.047

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.32E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.50E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.10E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.78E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
457.261

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
377.334

>  <BOILING_POINT_DEGC_OPERA_PRED>
436.862

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
6.52E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
0.833494

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.37103

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
114135

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.49211

>  <MELTING_POINT_DEGC_OPERA_PRED>
220.498

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.10E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.47E-07

$$$$
Benzanthracene/Benzophenanthrene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.0 0.0 0.0 0
M  V30 2 C 0.0 -1.5 0.0 0
M  V30 3 C 1.299 0.7499 0.0 0
M  V30 4 C -1.299 0.7499 0.0 0
M  V30 5 C -1.299 -2.25 0.0 0
M  V30 6 C 1.299 -2.25 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.299 2.2499 0.0 0
M  V30 9 C -2.598 0.0 0.0 0
M  V30 10 C -2.598 -1.4999 0.0 0
M  V30 11 C -1.299 -3.7499 0.0 0
M  V30 12 C 2.598 -1.5 0.0 0
M  V30 13 C 3.8971 0.75 0.0 0
M  V30 14 C 2.598 3.0 0.0 0
M  V30 15 C -3.8971 -2.2499 0.0 0
M  V30 16 C -2.598 -4.5 0.0 0
M  V30 17 C 3.8971 2.25 0.0 0
M  V30 18 C -3.8971 -3.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 2 4 9
M  V30 9 1 5 10
M  V30 10 2 5 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 2 7 12
M  V30 19 1 9 10
M  V30 20 1 14 17
M  V30 21 2 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
16

>  <NAME>
Benzanthracene/Benzophenanthrene

>  <Molecular Formula>
C18H12

>  <Monoisotopic Mass>
228.0939

>  <SMILES>
C1=CC2=C(C=C1)C1=C(C=C2)C2=C(C=CC=C2)C=C1

>  <InChI>
InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H

>  <InChIKey>
WDECIBYCCFPHNR-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenanthrenes and derivatives

>  <Subclass>
Chrysenes

>  <Parent Level 1>
Chrysenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.2428

>  <cLogS>
-6.434

>  <Druglikeness>
-2.3575

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=C(C=C1)C1=C(C=C2)C2=C(C=CC=C2)C=C1

>  <MS_READY_InChI>
InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H

>  <QSAR_READY_SMILES>
C1=CC2=C(C=C1)C1=C(C=C2)C2=C(C=CC=C2)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H

>  <DTXSID>
DTXSID0022432

>  <DTXCID>
DTXCID702432

>  <CASRN>
218-01-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.18E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
557.186

>  <BOILING_POINT_DEGC_TEST_PRED>
451.445

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.06E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.188

>  <DEVTOX_TEST_PRED>
0.635

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.22E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
209.067

>  <MELTING_POINT_DEGC_TEST_PRED>
171.294

>  <AMES_MUTAGENICITY_TEST_PRED>
1.044

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00874984

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
41.365

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
127.126

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.08E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.12E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.18E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.81E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
420.28

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
377.401

>  <BOILING_POINT_DEGC_OPERA_PRED>
436.862

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.29E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
3.85787

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.37103

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
204192

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.80864

>  <MELTING_POINT_DEGC_OPERA_PRED>
220.498

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.67E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.38E-08

$$$$
Benzofluoranthene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.732 0.0 0.0 0
M  V30 2 C -0.866 0.5 0.0 0
M  V30 3 C -1.732 -1.0 0.0 0
M  V30 4 C -2.598 0.5 0.0 0
M  V30 5 C 0.0 0.0 0.0 0
M  V30 6 C -0.7109 1.5204 0.0 0
M  V30 7 C -0.866 -1.5 0.0 0
M  V30 8 C -2.598 -1.4999 0.0 0
M  V30 9 C -3.4641 0.0 0.0 0
M  V30 10 C 0.0 -1.0 0.0 0
M  V30 11 C 0.951 0.309 0.0 0
M  V30 12 C 0.2025 1.9272 0.0 0
M  V30 13 C -3.4641 -0.9999 0.0 0
M  V30 14 C 0.951 -1.309 0.0 0
M  V30 15 C 1.5388 -0.5 0.0 0
M  V30 16 C 1.0115 1.3394 0.0 0
M  V30 17 C 1.3577 -2.2225 0.0 0
M  V30 18 C 2.5333 -0.6045 0.0 0
M  V30 19 C 2.3523 -2.327 0.0 0
M  V30 20 C 2.9401 -1.518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 2 4 9
M  V30 9 2 5 10
M  V30 10 1 5 11
M  V30 11 2 6 12
M  V30 12 2 8 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 11 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 7 10
M  V30 21 1 9 13
M  V30 22 1 12 16
M  V30 23 2 14 15
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
17

>  <NAME>
Benzofluoranthene

>  <Molecular Formula>
C20H12

>  <Monoisotopic Mass>
252.0939

>  <SMILES>
C1=CC=C2C(=C1)C1=CC=CC3=C4C=CC=CC4=CC2=C13

>  <InChI>
InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H

>  <InChIKey>
FTOVXSOBNPWTSH-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenanthrenes and derivatives

>  <Subclass>


>  <Parent Level 1>
Phenanthrenes and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.7072

>  <cLogS>
-7.914

>  <Druglikeness>
-2.1841

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC=C2C(=C1)C1=CC=CC3=C4C=CC=CC4=CC2=C13

>  <MS_READY_InChI>
InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H

>  <QSAR_READY_SMILES>
C1=CC=C2C(=C1)C1=CC=CC3=C4C=CC=CC4=CC2=C13

>  <QSAR_READY_InChI>
InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H

>  <DTXSID>
DTXSID0023907

>  <DTXCID>
DTXCID903907

>  <CASRN>
205-99-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.43E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
605.341

>  <BOILING_POINT_DEGC_TEST_PRED>
482.015

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.03E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.277

>  <DEVTOX_TEST_PRED>
0.501

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.93E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
205.439

>  <MELTING_POINT_DEGC_TEST_PRED>
196.409

>  <AMES_MUTAGENICITY_TEST_PRED>
1.038

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
43.361

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.44E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.08E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.95E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.07E-10

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
748.588

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
172.545

>  <BOILING_POINT_DEGC_OPERA_PRED>
344.844

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.61E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
1.03196

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.63832

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
418669

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.77942

>  <MELTING_POINT_DEGC_OPERA_PRED>
168.208

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.93E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
8.42E-09

$$$$
Benzo(k)fluoranthene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.732 0.0 0.0 0
M  V30 2 C -1.732 -0.9999 0.0 0
M  V30 3 C -0.866 0.4999 0.0 0
M  V30 4 C -2.598 0.4999 0.0 0
M  V30 5 C -0.866 -1.5 0.0 0
M  V30 6 C -2.598 -1.4999 0.0 0
M  V30 7 C 0.0 0.0 0.0 0
M  V30 8 C -3.4641 0.0 0.0 0
M  V30 9 C 0.0 -1.0 0.0 0
M  V30 10 C -3.4641 -0.9999 0.0 0
M  V30 11 C 0.951 0.309 0.0 0
M  V30 12 C 0.951 -1.309 0.0 0
M  V30 13 C 1.5388 -0.5 0.0 0
M  V30 14 C 1.5077 1.1782 0.0 0
M  V30 15 C 1.3577 -2.2225 0.0 0
M  V30 16 C 2.5333 -0.6045 0.0 0
M  V30 17 C 2.5077 1.1782 0.0 0
M  V30 18 C 2.3523 -2.327 0.0 0
M  V30 19 C 3.0077 0.3121 0.0 0
M  V30 20 C 2.9401 -1.518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 2 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 7 9
M  V30 21 2 8 10
M  V30 22 2 12 13
M  V30 23 2 17 19
M  V30 24 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
18

>  <NAME>
Benzo(k)fluoranthene

>  <Molecular Formula>
C20H12

>  <Monoisotopic Mass>
252.0939

>  <SMILES>
C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1

>  <InChI>
InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H

>  <InChIKey>
HAXBIWFMXWRORI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>


>  <Parent Level 1>
Naphthalenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.7072

>  <cLogS>
-7.914

>  <Druglikeness>
-2.1841

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1

>  <MS_READY_InChI>
InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H

>  <QSAR_READY_SMILES>
C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C20H12/c1-2-6-15-12-19-17-10-4-8-13-7-3-9-16(20(13)17)18(19)11-14(15)5-1/h1-12H

>  <DTXSID>
DTXSID0023909

>  <DTXCID>
DTXCID703909

>  <CASRN>
207-08-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.37E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
484.172

>  <BOILING_POINT_DEGC_TEST_PRED>
488.24

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.85E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.278

>  <DEVTOX_TEST_PRED>
0.498

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.18E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
207.473

>  <MELTING_POINT_DEGC_TEST_PRED>
203.279

>  <AMES_MUTAGENICITY_TEST_PRED>
1.028

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
43.361

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.44E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.84E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.57E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.01E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1272.08

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
350.547

>  <BOILING_POINT_DEGC_OPERA_PRED>
479.711

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.87E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.871903

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.384

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
22054.3

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.10891

>  <MELTING_POINT_DEGC_OPERA_PRED>
216.788

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
9.77E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.23E-09

$$$$
Benzo[e]pyrene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.0 0.0 0.0 0
M  V30 2 C 0.0 -1.0 0.0 0
M  V30 3 C 0.866 0.4999 0.0 0
M  V30 4 C -0.866 0.4999 0.0 0
M  V30 5 C 0.866 -1.5 0.0 0
M  V30 6 C -0.866 -1.4999 0.0 0
M  V30 7 C 1.732 0.0 0.0 0
M  V30 8 C 0.866 1.4999 0.0 0
M  V30 9 C -1.732 0.0 0.0 0
M  V30 10 C -0.866 1.5 0.0 0
M  V30 11 C 1.732 -0.9999 0.0 0
M  V30 12 C 0.866 -2.5 0.0 0
M  V30 13 C -1.732 -0.9999 0.0 0
M  V30 14 C -0.866 -2.4999 0.0 0
M  V30 15 C 2.598 0.4999 0.0 0
M  V30 16 C 0.0 2.0 0.0 0
M  V30 17 C 2.598 -1.4999 0.0 0
M  V30 18 C 0.0 -3.0 0.0 0
M  V30 19 C 3.4641 0.0 0.0 0
M  V30 20 C 3.4641 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 2 4 10
M  V30 10 2 5 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 2 6 14
M  V30 14 1 7 15
M  V30 15 2 8 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 2 15 19
M  V30 19 2 17 20
M  V30 20 1 7 11
M  V30 21 2 9 13
M  V30 22 1 10 16
M  V30 23 1 14 18
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
19

>  <NAME>
Benzo[e]pyrene

>  <Molecular Formula>
C20H12

>  <Monoisotopic Mass>
252.0939

>  <SMILES>
C1=CC2=C3C=CC=C4C=CC5=CC=CC(=C2C=C1)C5=C34

>  <InChI>
InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H

>  <InChIKey>
TXVHTIQJNYSSKO-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Pyrenes

>  <Subclass>
Benzopyrenes

>  <Parent Level 1>
Benzopyrenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.884

>  <cLogS>
-7.678

>  <Druglikeness>
-2.3575

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=C3C=CC=C4C=CC5=CC=CC(=C2C=C1)C5=C34

>  <MS_READY_InChI>
InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H

>  <QSAR_READY_SMILES>
C1=CC2=C3C=CC=C4C=CC5=CC=CC(=C2C=C1)C5=C34

>  <QSAR_READY_InChI>
InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H

>  <DTXSID>
DTXSID3023764

>  <DTXCID>
DTXCID103764

>  <CASRN>
192-97-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
8.86E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
654.636

>  <BOILING_POINT_DEGC_TEST_PRED>
477.23

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.48E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.273

>  <DEVTOX_TEST_PRED>
0.355

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.12E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
232.257

>  <MELTING_POINT_DEGC_TEST_PRED>
223.85

>  <AMES_MUTAGENICITY_TEST_PRED>
0.984

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
44.403

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.44E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.13E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.17E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.45E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
910.302

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
365.345

>  <BOILING_POINT_DEGC_OPERA_PRED>
486.93

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.07E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
1.17396

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.3435

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
544271

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.42775

>  <MELTING_POINT_DEGC_OPERA_PRED>
225.812

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
5.68E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.36E-08

$$$$
Benzo(a)pyrene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.0 0.0 0.0 0
M  V30 2 C 0.0 -1.0 0.0 0
M  V30 3 C 0.866 0.4999 0.0 0
M  V30 4 C -0.866 0.4999 0.0 0
M  V30 5 C 0.866 -1.5 0.0 0
M  V30 6 C -0.866 -1.5 0.0 0
M  V30 7 C 0.866 1.5 0.0 0
M  V30 8 C 1.732 0.0 0.0 0
M  V30 9 C -0.866 1.4999 0.0 0
M  V30 10 C -1.732 0.0 0.0 0
M  V30 11 C 1.732 -0.9999 0.0 0
M  V30 12 C 0.866 -2.5 0.0 0
M  V30 13 C -1.732 -1.0 0.0 0
M  V30 14 C -0.866 -2.5 0.0 0
M  V30 15 C 0.0 1.9999 0.0 0
M  V30 16 C 1.732 2.0 0.0 0
M  V30 17 C 0.0 -3.0 0.0 0
M  V30 18 C 0.0 3.0 0.0 0
M  V30 19 C 1.732 3.0 0.0 0
M  V30 20 C 0.866 3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 2 4 10
M  V30 10 1 5 11
M  V30 11 2 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 1 7 15
M  V30 15 1 7 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 2 8 11
M  V30 21 2 9 15
M  V30 22 1 10 13
M  V30 23 2 14 17
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
20

>  <NAME>
Benzo(a)pyrene

>  <Molecular Formula>
C20H12

>  <Monoisotopic Mass>
252.0939

>  <SMILES>
C1=CC2=CC3=CC=C4C=CC=C5C=CC(=C2C=C1)C3=C45

>  <InChI>
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

>  <InChIKey>
FMMWHPNWAFZXNH-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Pyrenes

>  <Subclass>
Benzopyrenes

>  <Parent Level 1>
Benzopyrenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.884

>  <cLogS>
-7.678

>  <Druglikeness>
-2.3575

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=CC3=CC=C4C=CC=C5C=CC(=C2C=C1)C3=C45

>  <MS_READY_InChI>
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

>  <QSAR_READY_SMILES>
C1=CC2=CC3=CC=C4C=CC=C5C=CC(=C2C=C1)C3=C45

>  <QSAR_READY_InChI>
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H

>  <DTXSID>
DTXSID2020139

>  <DTXCID>
DTXCID40139

>  <CASRN>
50-32-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.16E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
568.853

>  <BOILING_POINT_DEGC_TEST_PRED>
489.188

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.94E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.272

>  <DEVTOX_TEST_PRED>
0.365

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.26E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
239.125

>  <MELTING_POINT_DEGC_TEST_PRED>
221.088

>  <AMES_MUTAGENICITY_TEST_PRED>
1.018

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
44.361

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.44E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.46E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.67E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.78E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1099.35

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
223.868

>  <BOILING_POINT_DEGC_OPERA_PRED>
494.844

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.59E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
1.12219

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.61292

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
889341

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.12888

>  <MELTING_POINT_DEGC_OPERA_PRED>
176.77

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
5.51E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
7.76E-09

$$$$
Indeno[1,2,3-cd]pyrene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C -1.732 0.0 0.0 0
M  V30 2 C -0.866 0.5 0.0 0
M  V30 3 C -1.732 -1.0 0.0 0
M  V30 4 C -2.5545 0.6099 0.0 0
M  V30 5 C -0.7109 1.5204 0.0 0
M  V30 6 C 0.0 0.0 0.0 0
M  V30 7 C -0.866 -1.5 0.0 0
M  V30 8 C -2.6545 -1.4303 0.0 0
M  V30 9 C -2.4834 1.6074 0.0 0
M  V30 10 C -3.4385 0.1141 0.0 0
M  V30 11 C -1.584 2.0445 0.0 0
M  V30 12 C 0.2025 1.9272 0.0 0
M  V30 13 C 0.0 -1.0 0.0 0
M  V30 14 C 0.951 0.309 0.0 0
M  V30 15 C -3.4923 -0.8844 0.0 0
M  V30 16 C 1.0115 1.3394 0.0 0
M  V30 17 C 0.951 -1.309 0.0 0
M  V30 18 C 1.5388 -0.5 0.0 0
M  V30 19 C 1.3577 -2.2225 0.0 0
M  V30 20 C 2.5333 -0.6045 0.0 0
M  V30 21 C 2.3523 -2.327 0.0 0
M  V30 22 C 2.9401 -1.518 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 2 3 8
M  V30 8 2 4 9
M  V30 9 1 4 10
M  V30 10 2 5 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 2 6 14
M  V30 14 1 8 15
M  V30 15 2 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 2 7 13
M  V30 23 1 9 11
M  V30 24 2 10 15
M  V30 25 1 14 16
M  V30 26 2 17 18
M  V30 27 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
21

>  <NAME>
Indeno[1,2,3-cd]pyrene

>  <Molecular Formula>
C22H12

>  <Monoisotopic Mass>
276.0939

>  <SMILES>
C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2

>  <InChI>
InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H

>  <InChIKey>
SXQBHARYMNFBPS-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Pyrenes

>  <Subclass>


>  <Parent Level 1>
Pyrenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
6.3484

>  <cLogS>
-9.158

>  <Druglikeness>
-2.1841

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2

>  <MS_READY_InChI>
InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H

>  <QSAR_READY_SMILES>
C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2

>  <QSAR_READY_InChI>
InChI=1S/C22H12/c1-2-7-17-16(6-1)18-11-10-14-9-8-13-4-3-5-15-12-19(17)22(18)21(14)20(13)15/h1-12H

>  <DTXSID>
DTXSID8024153

>  <DTXCID>
DTXCID304153

>  <CASRN>
193-39-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.73E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
665.273

>  <BOILING_POINT_DEGC_TEST_PRED>
534.877

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.74E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.346

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
268.036

>  <MELTING_POINT_DEGC_TEST_PRED>
273.776

>  <AMES_MUTAGENICITY_TEST_PRED>
1.042

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.91E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.23E-10

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.03E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.22E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1201.9

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
330.219

>  <BOILING_POINT_DEGC_OPERA_PRED>
535.958

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.49E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
1.54444

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7243

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1573270

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.75816

>  <MELTING_POINT_DEGC_OPERA_PRED>
164.544

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.31E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
7.74E-10

$$$$
Benzo(g,h,i)perylene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.0 0.0 0.0 0
M  V30 2 C 0.0 -1.0 0.0 0
M  V30 3 C 0.866 0.4999 0.0 0
M  V30 4 C -0.866 0.4999 0.0 0
M  V30 5 C 0.866 -1.5 0.0 0
M  V30 6 C -0.866 -1.4999 0.0 0
M  V30 7 C 1.732 0.0 0.0 0
M  V30 8 C 0.866 1.4999 0.0 0
M  V30 9 C -1.732 0.0 0.0 0
M  V30 10 C -0.866 1.5 0.0 0
M  V30 11 C 1.732 -0.9999 0.0 0
M  V30 12 C 0.866 -2.5 0.0 0
M  V30 13 C -1.732 -0.9999 0.0 0
M  V30 14 C -0.866 -2.4999 0.0 0
M  V30 15 C 2.598 0.4999 0.0 0
M  V30 16 C 0.0 2.0 0.0 0
M  V30 17 C 1.732 1.9999 0.0 0
M  V30 18 C 2.598 -1.5 0.0 0
M  V30 19 C 0.0 -3.0 0.0 0
M  V30 20 C 1.732 -3.0 0.0 0
M  V30 21 C 2.598 1.4999 0.0 0
M  V30 22 C 2.598 -2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 2 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 2 6 14
M  V30 14 2 7 15
M  V30 15 2 8 16
M  V30 16 1 8 17
M  V30 17 2 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 1 15 21
M  V30 21 1 18 22
M  V30 22 1 7 11
M  V30 23 2 9 13
M  V30 24 1 10 16
M  V30 25 1 14 19
M  V30 26 2 17 21
M  V30 27 2 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
22

>  <NAME>
Benzo(g,h,i)perylene

>  <Molecular Formula>
C22H12

>  <Monoisotopic Mass>
276.0939

>  <SMILES>
C1=CC2=C3C(=C1)C1=C4C(C=CC5=C4C3=C(C=C2)C=C5)=CC=C1

>  <InChI>
InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H

>  <InChIKey>
GYFAGKUZYNFMBN-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Pyrenes

>  <Subclass>
Benzopyrenes

>  <Parent Level 1>
Benzopyrenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
6.5252

>  <cLogS>
-8.922

>  <Druglikeness>
-2.3575

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=C3C(=C1)C1=C4C(C=CC5=C4C3=C(C=C2)C=C5)=CC=C1

>  <MS_READY_InChI>
InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H

>  <QSAR_READY_SMILES>
C1=CC2=C3C(=C1)C1=C4C(C=CC5=C4C3=C(C=C2)C=C5)=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H

>  <DTXSID>
DTXSID5023908

>  <DTXCID>
DTXCID303908

>  <CASRN>
191-24-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.13E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
765.597

>  <BOILING_POINT_DEGC_TEST_PRED>
511.575

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.20E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.346

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
262.98

>  <MELTING_POINT_DEGC_TEST_PRED>
299.222

>  <AMES_MUTAGENICITY_TEST_PRED>
0.972

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.91E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.62E-10

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.82E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.79E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1201.9

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
561.595

>  <BOILING_POINT_DEGC_OPERA_PRED>
535.958

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.32E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
1.66131

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7243

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
40953.6

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.63204

>  <MELTING_POINT_DEGC_OPERA_PRED>
277.763

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.00E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
8.43E-10

$$$$
Anthanthrene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.0 0.0 0.0 0
M  V30 2 C 0.0 -1.0 0.0 0
M  V30 3 C 0.866 0.4999 0.0 0
M  V30 4 C -0.866 0.4999 0.0 0
M  V30 5 C -0.866 -1.4999 0.0 0
M  V30 6 C 0.866 -1.5 0.0 0
M  V30 7 C 1.732 0.0 0.0 0
M  V30 8 C 0.866 1.4999 0.0 0
M  V30 9 C -1.732 0.0 0.0 0
M  V30 10 C -0.866 1.5 0.0 0
M  V30 11 C -1.732 -0.9999 0.0 0
M  V30 12 C -0.866 -2.5 0.0 0
M  V30 13 C 1.732 -0.9999 0.0 0
M  V30 14 C 0.866 -2.5 0.0 0
M  V30 15 C 2.598 0.4999 0.0 0
M  V30 16 C 0.0 2.0 0.0 0
M  V30 17 C 1.732 1.9999 0.0 0
M  V30 18 C -2.598 -1.4999 0.0 0
M  V30 19 C 0.0 -3.0 0.0 0
M  V30 20 C -1.732 -2.9999 0.0 0
M  V30 21 C 2.598 1.4999 0.0 0
M  V30 22 C -2.598 -2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 2 4 10
M  V30 10 1 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 1 6 14
M  V30 14 2 7 15
M  V30 15 2 8 16
M  V30 16 1 8 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 2 12 20
M  V30 20 1 15 21
M  V30 21 2 18 22
M  V30 22 1 7 13
M  V30 23 2 9 11
M  V30 24 1 10 16
M  V30 25 2 14 19
M  V30 26 2 17 21
M  V30 27 1 20 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
23

>  <NAME>
Anthanthrene

>  <Molecular Formula>
C22H12

>  <Monoisotopic Mass>
276.0939

>  <SMILES>
C1=CC2=CC3=CC=C4C=CC=C5C=C6C=CC(=C1)C2=C6C3=C45

>  <InChI>
InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H

>  <InChIKey>
YFIJJNAKSZUOLT-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Pyrenes

>  <Subclass>
Benzopyrenes

>  <Parent Level 1>
Benzopyrenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
6.5252

>  <cLogS>
-8.922

>  <Druglikeness>
-2.3575

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=CC3=CC=C4C=CC=C5C=C6C=CC(=C1)C2=C6C3=C45

>  <MS_READY_InChI>
InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H

>  <QSAR_READY_SMILES>
C1=CC2=CC3=CC=C4C=CC=C5C=C6C=CC(=C1)C2=C6C3=C45

>  <QSAR_READY_InChI>
InChI=1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H

>  <DTXSID>
DTXSID9075452

>  <DTXCID>
DTXCID9036010

>  <CASRN>
191-26-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.67E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
699.842

>  <BOILING_POINT_DEGC_TEST_PRED>
522.329

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.38E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.336

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
261.512

>  <MELTING_POINT_DEGC_TEST_PRED>
296.949

>  <AMES_MUTAGENICITY_TEST_PRED>
1.058

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.91E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.13E-10

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.41E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.80E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1202.09

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
454.556

>  <BOILING_POINT_DEGC_OPERA_PRED>
535.958

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.56E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
1.63471

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7243

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
276365

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.03762

>  <MELTING_POINT_DEGC_OPERA_PRED>
277.763

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.11E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
9.55E-10

$$$$
Dibenzanthracene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.0 0.0 0.0 0
M  V30 2 C 0.0 -1.5 0.0 0
M  V30 3 C 1.299 0.7499 0.0 0
M  V30 4 C -1.299 0.7499 0.0 0
M  V30 5 C 1.299 -2.25 0.0 0
M  V30 6 C -1.299 -2.25 0.0 0
M  V30 7 C 1.299 2.25 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C -1.299 2.2499 0.0 0
M  V30 10 C 2.598 -1.4999 0.0 0
M  V30 11 C 1.299 -3.75 0.0 0
M  V30 12 C -1.299 -3.75 0.0 0
M  V30 13 C 0.0 3.0 0.0 0
M  V30 14 C -2.598 2.9999 0.0 0
M  V30 15 C 0.0 -4.5 0.0 0
M  V30 16 C 0.0 4.5 0.0 0
M  V30 17 C -2.598 4.4999 0.0 0
M  V30 18 C -1.299 5.2499 0.0 0
M  V30 19 C 1.299 5.25 0.0 0
M  V30 20 C -1.299 6.75 0.0 0
M  V30 21 C 1.299 6.75 0.0 0
M  V30 22 C 0.0 7.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 2 3 8
M  V30 8 2 4 9
M  V30 9 2 5 10
M  V30 10 1 5 11
M  V30 11 2 6 12
M  V30 12 2 7 13
M  V30 13 1 9 14
M  V30 14 2 11 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 8 10
M  V30 23 1 9 13
M  V30 24 1 12 15
M  V30 25 1 17 18
M  V30 26 2 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
24

>  <NAME>
Dibenzanthracene

>  <Molecular Formula>
C22H14

>  <Monoisotopic Mass>
278.10955

>  <SMILES>
C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1

>  <InChI>
InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H

>  <InChIKey>
LHRCREOYAASXPZ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenanthrenes and derivatives

>  <Subclass>


>  <Parent Level 1>
Phenanthrenes and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
6.4372

>  <cLogS>
-8.04

>  <Druglikeness>
-2.3575

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1

>  <MS_READY_InChI>
InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H

>  <QSAR_READY_SMILES>
C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1

>  <QSAR_READY_InChI>
InChI=1S/C22H14/c1-3-7-19-15(5-1)9-11-17-14-22-18(13-21(17)19)12-10-16-6-2-4-8-20(16)22/h1-14H

>  <DTXSID>
DTXSID9020409

>  <DTXCID>
DTXCID10409

>  <CASRN>
53-70-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.41E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
587.489

>  <BOILING_POINT_DEGC_TEST_PRED>
516.208

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.06E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.242

>  <DEVTOX_TEST_PRED>
0.374

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.53E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
255.163

>  <MELTING_POINT_DEGC_TEST_PRED>
242.642

>  <AMES_MUTAGENICITY_TEST_PRED>
0.939

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00156315

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
45

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
131.495

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.93E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.58E-10

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.09E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.79E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1330.31

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
419.839

>  <BOILING_POINT_DEGC_OPERA_PRED>
522.306

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.24E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
1.6449

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6925

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1657520

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.72079

>  <MELTING_POINT_DEGC_OPERA_PRED>
271.5

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
9.50E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
5.56E-09

$$$$
Coronene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 0.0 0.0 0.0 0
M  V30 2 C 0.0 -1.0 0.0 0
M  V30 3 C 0.866 0.4999 0.0 0
M  V30 4 C -0.866 0.4999 0.0 0
M  V30 5 C 0.866 -1.5 0.0 0
M  V30 6 C -0.866 -1.5 0.0 0
M  V30 7 C 1.732 0.0 0.0 0
M  V30 8 C 0.866 1.4999 0.0 0
M  V30 9 C -1.732 0.0 0.0 0
M  V30 10 C -0.866 1.4999 0.0 0
M  V30 11 C 1.732 -0.9999 0.0 0
M  V30 12 C 0.866 -2.5 0.0 0
M  V30 13 C -1.732 -1.0 0.0 0
M  V30 14 C -0.866 -2.5 0.0 0
M  V30 15 C 2.598 0.4999 0.0 0
M  V30 16 C 0.0 1.9999 0.0 0
M  V30 17 C 1.732 2.0 0.0 0
M  V30 18 C 2.598 -1.4999 0.0 0
M  V30 19 C 0.0 -3.0 0.0 0
M  V30 20 C 1.732 -2.9999 0.0 0
M  V30 21 C 2.598 1.5 0.0 0
M  V30 22 C 3.4641 0.0 0.0 0
M  V30 23 C 2.598 -2.5 0.0 0
M  V30 24 C 3.4641 -0.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 2 4 10
M  V30 10 2 5 11
M  V30 11 1 5 12
M  V30 12 1 6 13
M  V30 13 2 6 14
M  V30 14 1 7 15
M  V30 15 2 8 16
M  V30 16 1 8 17
M  V30 17 1 11 18
M  V30 18 2 12 19
M  V30 19 1 12 20
M  V30 20 1 15 21
M  V30 21 2 15 22
M  V30 22 1 18 23
M  V30 23 2 18 24
M  V30 24 1 7 11
M  V30 25 2 9 13
M  V30 26 1 10 16
M  V30 27 1 14 19
M  V30 28 2 17 21
M  V30 29 2 20 23
M  V30 30 1 22 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
25

>  <NAME>
Coronene

>  <Molecular Formula>
C24H12

>  <Monoisotopic Mass>
300.0939

>  <SMILES>
C1=CC2=C3C4=C1C=CC1=C4C4=C(C=C1)C=CC1=C4C3=C(C=C2)C=C1

>  <InChI>
InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H

>  <InChIKey>
VPUGDVKSAQVFFS-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Pyrenes

>  <Subclass>
Benzopyrenes

>  <Parent Level 1>
Benzopyrenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
7.1664

>  <cLogS>
-10.166

>  <Druglikeness>
-2.3575

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C1=CC2=C3C4=C1C=CC1=C4C4=C(C=C1)C=CC1=C4C3=C(C=C2)C=C1

>  <MS_READY_InChI>
InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H

>  <QSAR_READY_SMILES>
C1=CC2=C3C4=C1C=CC1=C4C4=C(C=C1)C=CC1=C4C3=C(C=C2)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C24H12/c1-2-14-5-6-16-9-11-18-12-10-17-8-7-15-4-3-13(1)19-20(14)22(16)24(18)23(17)21(15)19/h1-12H

>  <DTXSID>
DTXSID5047740

>  <DTXCID>
DTXCID5027724

>  <CASRN>
191-07-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.37E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
909.913

>  <BOILING_POINT_DEGC_TEST_PRED>
549.623

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.51E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.369

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
305.959

>  <MELTING_POINT_DEGC_TEST_PRED>
363.449

>  <AMES_MUTAGENICITY_TEST_PRED>
1.088

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.19E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.28E-13

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.81E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.18E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1338.41

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
732.681

>  <BOILING_POINT_DEGC_OPERA_PRED>
525.002

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.04E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
1.53314

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6866

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
100373

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.63866

>  <MELTING_POINT_DEGC_OPERA_PRED>
436.928

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.18E-12

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.51E-10

$$$$
Dicofol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.5315 -3.0167 0.0 0
M  V30 2 C 5.2252 -2.2625 0.0 0
M  V30 3 C 5.2252 -0.7541 0.0 0
M  V30 4 C 3.9189 -3.0167 0.0 0
M  V30 5 C 3.9189 0.0 0.0 0
M  V30 6 C 2.9784 -2.1711 0.0 0
M  V30 7 C 2.6126 -0.7541 0.0 0
M  V30 8 C 1.3063 0.0 0.0 0
M  V30 9 O 1.3063 1.5083 0.0 0
M  V30 10 C 1.3063 -1.5083 0.0 0
M  V30 11 C 0.0 -0.7541 0.0 0
M  V30 12 C 0.0 -2.2625 0.0 0
M  V30 13 C 2.4296 -2.3083 0.0 0
M  V30 14 Cl 0.8922 -2.2995 0.0 0
M  V30 15 Cl -1.3063 -1.5083 0.0 0
M  V30 16 Cl -0.7541 0.5521 0.0 0
M  V30 17 C 0.0 -3.7709 0.0 0
M  V30 18 C 2.6126 -3.7709 0.0 0
M  V30 19 C 1.3063 -4.5251 0.0 0
M  V30 20 Cl 1.3063 -6.0335 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 6 7
M  V30 21 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
26

>  <NAME>
Dicofol

>  <Molecular Formula>
C14H9OCl5

>  <Monoisotopic Mass>
367.9096

>  <SMILES>
OC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl

>  <InChI>
InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H

>  <InChIKey>
UOAMTSKGCBMZTC-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylmethanes

>  <Parent Level 1>
Diphenylmethanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.3578

>  <cLogS>
-5.533

>  <Druglikeness>
-0.30907

>  <NP-class probability>
0.06

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
OC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl

>  <MS_READY_InChI>
InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H

>  <QSAR_READY_SMILES>
OC(C1=CC=C(Cl)C=C1)(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl

>  <QSAR_READY_InChI>
InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H

>  <DTXSID>
DTXSID4020450

>  <DTXCID>
DTXCID40450

>  <CASRN>
115-32-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.13E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
1106.62

>  <BOILING_POINT_DEGC_TEST_PRED>
394.857

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.84E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.534

>  <DEVTOX_TEST_PRED>
0.844

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.35E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
219.53

>  <MELTING_POINT_DEGC_TEST_PRED>
111.53

>  <AMES_MUTAGENICITY_TEST_PRED>
0.196

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00115345

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
126.19

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.06E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.82E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
6.19E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
5.86E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
6168.88

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
20.526

>  <BOILING_POINT_DEGC_OPERA_PRED>
370.337

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.47E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
97.2612

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.4057

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
5022.68

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.02414

>  <MELTING_POINT_DEGC_OPERA_PRED>
77.4786

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.97E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.34E-06

$$$$
Benzophenone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 C 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C 2.598 2.25 0.0 0
M  V30 6 C 0.0 2.2499 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C 2.598 3.75 0.0 0
M  V30 10 C 0.0 3.75 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C 1.299 4.5 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 2 11 14
M  V30 14 1 10 13
M  V30 15 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
27

>  <NAME>
Benzophenone

>  <Molecular Formula>
C13H10O

>  <Monoisotopic Mass>
182.073165

>  <SMILES>
O=C(C1=CC=CC=C1)C1=CC=CC=C1

>  <InChI>
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

>  <InChIKey>
RWCCWEUUXYIKHB-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzophenones

>  <Parent Level 1>
Benzophenones

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.7896

>  <cLogS>
-3.716

>  <Druglikeness>
-1.1025

>  <NP-class probability>
0.86

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
O=C(C1=CC=CC=C1)C1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

>  <QSAR_READY_SMILES>
O=C(C1=CC=CC=C1)C1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H

>  <DTXSID>
DTXSID0021961

>  <DTXCID>
DTXCID101961

>  <CASRN>
119-61-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.09E-04

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
87.9023

>  <BOILING_POINT_DEGC_TEST_PRED>
303.142

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.00E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.118

>  <DEVTOX_TEST_PRED>
0.553

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.51E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
134.7

>  <MELTING_POINT_DEGC_TEST_PRED>
51.847

>  <AMES_MUTAGENICITY_TEST_PRED>
0.378

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0262422

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.00010666

>  <VISCOSITY_CP_CP_TEST_PRED>
8.60994

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000349945

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00027227

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.25E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
12.1482

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.25122

>  <BOILING_POINT_DEGC_OPERA_PRED>
305.417

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
7.13E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.067719

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.25371

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
426.789

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.18141

>  <MELTING_POINT_DEGC_OPERA_PRED>
48.2661

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00191301

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000751735

$$$$
2-tert-Butyl-4-methoxyphenol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.0 -0.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 C 2.598 -3.0 0.0 0
M  V30 10 O 4.3301 -2.0 0.0 0
M  V30 11 C 3.598 -3.0 0.0 0
M  V30 12 C 2.598 -4.0 0.0 0
M  V30 13 C 1.598 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
28

>  <NAME>
2-tert-Butyl-4-methoxyphenol

>  <Molecular Formula>
C11H16O2

>  <Monoisotopic Mass>
180.11503

>  <SMILES>
COC1=CC=C(O)C(=C1)C(C)(C)C

>  <InChI>
InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3

>  <InChIKey>
MRBKEAMVRSLQPH-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenols

>  <Subclass>
Methoxyphenols

>  <Parent Level 1>
Methoxyphenols

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.8258

>  <cLogS>
-2.498

>  <Druglikeness>
-4.9548

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC1=CC=C(O)C(=C1)C(C)(C)C

>  <MS_READY_InChI>
InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3

>  <QSAR_READY_SMILES>
COC1=CC=C(O)C(=C1)C(C)(C)C

>  <QSAR_READY_InChI>
InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3

>  <DTXSID>
DTXSID7040788

>  <DTXCID>
DTXCID90215

>  <CASRN>
121-00-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.81E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
116.95

>  <BOILING_POINT_DEGC_TEST_PRED>
256.672

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.59E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1

>  <DEVTOX_TEST_PRED>
0.884

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.14E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
104.339

>  <MELTING_POINT_DEGC_TEST_PRED>
56.534

>  <AMES_MUTAGENICITY_TEST_PRED>
0.026

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00879022

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
33.049

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
130.559

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.00009977

>  <VISCOSITY_CP_CP_TEST_PRED>
5.02343

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00897429

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000528445

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.65E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
19.9259

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.7272

>  <BOILING_POINT_DEGC_OPERA_PRED>
250.31

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.74E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.17512

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.77805

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
3702.77

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.20234

>  <MELTING_POINT_DEGC_OPERA_PRED>
55.545

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00179273

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00546193

$$$$
Butylated hydroxytoluene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 C -2.598 -0.7499 0.0 0
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C 1.299 -3.0 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 10 C -2.799 1.5 0.0 0
M  V30 11 C -1.299 3.0 0.0 0
M  V30 12 C 0.2009 1.5 0.0 0
M  V30 13 C 2.049 -1.7009 0.0 0
M  V30 14 C 2.598 -3.75 0.0 0
M  V30 15 C 0.549 -4.299 0.0 0
M  V30 16 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 8 15
M  V30 15 1 9 16
M  V30 16 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
29

>  <NAME>
Butylated hydroxytoluene

>  <Molecular Formula>
C15H24O

>  <Monoisotopic Mass>
220.182715

>  <SMILES>
CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

>  <InChI>
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

>  <InChIKey>
NLZUEZXRPGMBCV-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenylpropanes

>  <Parent Level 1>
Phenylpropanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.8216

>  <cLogS>
-3.984

>  <Druglikeness>
-5.276

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

>  <MS_READY_InChI>
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

>  <QSAR_READY_SMILES>
CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

>  <QSAR_READY_InChI>
InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3

>  <DTXSID>
DTXSID2020216

>  <DTXCID>
DTXCID20216

>  <CASRN>
128-37-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.75E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
1276.44

>  <BOILING_POINT_DEGC_TEST_PRED>
271.857

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.96E-06

>  <DENSITY_G/CM^3_TEST_PRED>
0.905

>  <DEVTOX_TEST_PRED>
0.687

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.13E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
113.691

>  <MELTING_POINT_DEGC_TEST_PRED>
52.675

>  <AMES_MUTAGENICITY_TEST_PRED>
0.017

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00647143

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
111.008

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.90E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00261818

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.26E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.46E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1071.69

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
14.7955

>  <BOILING_POINT_DEGC_OPERA_PRED>
265.092

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
8.00E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
2.09051

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.28587

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
4489.84

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.09929

>  <MELTING_POINT_DEGC_OPERA_PRED>
70.5504

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00514942

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.76E-06

$$$$
Bumetrizole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.9487 2.9344 0.0 0
M  V30 2 C 3.4487 2.0684 0.0 0
M  V30 3 C 2.4487 2.0684 0.0 0
M  V30 4 C 3.9487 1.2024 0.0 0
M  V30 5 C 1.9487 1.2024 0.0 0
M  V30 6 C 3.4487 0.3364 0.0 0
M  V30 7 N 0.9705 0.9945 0.0 0
M  V30 8 C 2.4487 0.3364 0.0 0
M  V30 9 N 0.866 0.0 0.0 0
M  V30 10 N 1.7795 -0.4067 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -0.866 -2.9999 0.0 0
M  V30 20 C -3.098 -0.866 0.0 0
M  V30 21 C -3.4641 0.5 0.0 0
M  V30 22 C -2.098 0.866 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 6 8
M  V30 23 1 9 10
M  V30 24 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
30

>  <NAME>
Bumetrizole

>  <Molecular Formula>
C17H18N3OCl

>  <Monoisotopic Mass>
315.113839

>  <SMILES>
CC1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C

>  <InChI>
InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3

>  <InChIKey>
OCWYEMOEOGEQAN-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Azoles

>  <Subclass>
Triazoles

>  <Parent Level 1>
Phenyltriazoles

>  <Parent Level 2>
Phenyl-1,2,3-triazoles

>  <Parent Level 3>


>  <cLogP>
4.522

>  <cLogS>
-4.481

>  <Druglikeness>
-0.7407

>  <NP-class probability>
0.04

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C

>  <MS_READY_InChI>
InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3

>  <QSAR_READY_SMILES>
CC1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C

>  <QSAR_READY_InChI>
InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3

>  <DTXSID>
DTXSID9036438

>  <DTXCID>
DTXCID7016438

>  <CASRN>
05/11/3896

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.89E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
230.144

>  <BOILING_POINT_DEGC_TEST_PRED>
378.363

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.61E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.304

>  <DEVTOX_TEST_PRED>
0.499

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.16E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
241.006

>  <MELTING_POINT_DEGC_TEST_PRED>
147.436

>  <AMES_MUTAGENICITY_TEST_PRED>
0.698

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00580764

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.45E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.25E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.65E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
723.62

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.76211

>  <BOILING_POINT_DEGC_OPERA_PRED>
340.826

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.67E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
3.99271

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.9949

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1443.01

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.75039

>  <MELTING_POINT_DEGC_OPERA_PRED>
153.971

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.24E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
7.20E-06

$$$$
4-Methylbenzophenone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 C 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C 2.598 2.25 0.0 0
M  V30 6 C 0.0 2.2499 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.25 0.0 0
M  V30 9 C 2.598 3.75 0.0 0
M  V30 10 C 0.0 3.75 0.0 0
M  V30 11 C -2.598 -0.7499 0.0 0
M  V30 12 C -1.299 -2.9999 0.0 0
M  V30 13 C 1.299 4.5 0.0 0
M  V30 14 C -2.598 -2.2499 0.0 0
M  V30 15 C 1.299 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 10 13
M  V30 16 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
31

>  <NAME>
4-Methylbenzophenone

>  <Molecular Formula>
C14H12O

>  <Monoisotopic Mass>
196.088815

>  <SMILES>
CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1

>  <InChI>
InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3

>  <InChIKey>
WXPWZZHELZEVPO-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzophenones

>  <Parent Level 1>
Benzophenones

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.1335

>  <cLogS>
-4.06

>  <Druglikeness>
-1.1727

>  <NP-class probability>
0.39

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3

>  <QSAR_READY_SMILES>
CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C14H12O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h2-10H,1H3

>  <DTXSID>
DTXSID9037741

>  <DTXCID>
DTXCID7017741

>  <CASRN>
134-84-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.81E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
64.5654

>  <BOILING_POINT_DEGC_TEST_PRED>
314.026

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.17E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.07

>  <DEVTOX_TEST_PRED>
0.496

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.55E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
135.795

>  <MELTING_POINT_DEGC_TEST_PRED>
64.415

>  <AMES_MUTAGENICITY_TEST_PRED>
0.294

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0140281

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
7.66E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
8.64968

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00013122

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.59E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.46E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
100.846

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
9.98249

>  <BOILING_POINT_DEGC_OPERA_PRED>
312.531

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.89E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0919369

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.45628

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
649.71

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.30577

>  <MELTING_POINT_DEGC_OPERA_PRED>
60.0205

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00054783

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.61E-05

$$$$
2,4,6-Tribromophenol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 O -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 Br -3.8971 0.0 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 10 Br -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
32

>  <NAME>
2,4,6-Tribromophenol

>  <Molecular Formula>
C6H3OBr3

>  <Monoisotopic Mass>
327.773398

>  <SMILES>
OC1=C(Br)C=C(Br)C=C1Br

>  <InChI>
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <InChIKey>
BSWWXRFVMJHFBN-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenols

>  <Subclass>
Halophenols

>  <Parent Level 1>
Bromophenols

>  <Parent Level 2>
P-bromophenols

>  <Parent Level 3>


>  <cLogP>
3.4895

>  <cLogS>
-3.822

>  <Druglikeness>
-4.0621

>  <NP-class probability>
0.96

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
OC1=C(Br)C=C(Br)C=C1Br

>  <MS_READY_InChI>
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <QSAR_READY_SMILES>
OC1=C(Br)C=C(Br)C=C1Br

>  <QSAR_READY_InChI>
InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

>  <DTXSID>
DTXSID6021959

>  <DTXCID>
DTXCID001959

>  <CASRN>
118-79-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.03E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
101.625

>  <BOILING_POINT_DEGC_TEST_PRED>
296.803

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.88E-06

>  <DENSITY_G/CM^3_TEST_PRED>
2.391

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.92E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
118.77

>  <MELTING_POINT_DEGC_TEST_PRED>
108.21

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.049

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00100925

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
42.292

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
118.889

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.15E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
7.94328

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000891251

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000134277

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.69E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
513.486

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
13.7536

>  <BOILING_POINT_DEGC_OPERA_PRED>
285.974

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.05E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.165673

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.4764

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
5714.43

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.13057

>  <MELTING_POINT_DEGC_OPERA_PRED>
95.4392

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0220368

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00564117

$$$$
2,6-Dichloro-4-nitroaniline
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 -3.0 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 C 3.4641 -1.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 N 4.3301 -2.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 Cl 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 N 0.866 0.0 0.0 0 CHG=1
M  V30 11 O 0.866 1.0 0.0 0
M  V30 12 O 0.0 -0.5 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 6 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
33

>  <NAME>
2,6-Dichloro-4-nitroaniline

>  <Molecular Formula>
C6H4N2O2Cl2

>  <Monoisotopic Mass>
205.964982

>  <SMILES>
NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O

>  <InChI>
InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

>  <InChIKey>
BIXZHMJUSMUDOQ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Nitrobenzenes

>  <Parent Level 1>
Nitrobenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.2727

>  <cLogS>
-3.624

>  <Druglikeness>
-7.0299

>  <NP-class probability>
0.68

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O

>  <MS_READY_InChI>
InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

>  <QSAR_READY_SMILES>
NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O

>  <QSAR_READY_InChI>
InChI=1S/C6H4Cl2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2

>  <DTXSID>
DTXSID2020426

>  <DTXCID>
DTXCID60426

>  <CASRN>
99-30-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.93E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
15.4882

>  <BOILING_POINT_DEGC_TEST_PRED>
321.659

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.38E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.574

>  <DEVTOX_TEST_PRED>
0.212

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.15E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
156.247

>  <MELTING_POINT_DEGC_TEST_PRED>
130.321

>  <AMES_MUTAGENICITY_TEST_PRED>
0.783

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0111429

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
151.226

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
5.31E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
5.67545

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.56E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000311172

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.53E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
15.5603

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.95998

>  <BOILING_POINT_DEGC_OPERA_PRED>
319.571

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.08E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.272927

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.46152

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
995.914

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.7987

>  <MELTING_POINT_DEGC_OPERA_PRED>
190.812

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.21E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000033186

$$$$
1-Methylphenanthrene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.732 1.4999 0.0 0
M  V30 2 C 1.732 2.4999 0.0 0
M  V30 3 C 0.866 1.0 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 0.866 3.0 0.0 0
M  V30 6 C 2.598 2.9999 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 0.0 1.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 0.0 2.5 0.0 0
M  V30 11 C 0.866 4.0 0.0 0
M  V30 12 C 2.598 3.9999 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 1.732 4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 2 3 8
M  V30 8 2 4 9
M  V30 9 2 5 10
M  V30 10 1 5 11
M  V30 11 2 6 12
M  V30 12 2 7 13
M  V30 13 1 7 14
M  V30 14 2 11 15
M  V30 15 1 8 10
M  V30 16 1 9 13
M  V30 17 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
34

>  <NAME>
1-Methylphenanthrene

>  <Molecular Formula>
C15H12

>  <Monoisotopic Mass>
192.0939

>  <SMILES>
CC1=C2C=CC3=CC=CC=C3C2=CC=C1

>  <InChI>
InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3

>  <InChIKey>
DOWJXOHBNXRUOD-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenanthrenes and derivatives

>  <Subclass>


>  <Parent Level 1>
Phenanthrenes and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.3923

>  <cLogS>
-5.172

>  <Druglikeness>
-2.4599

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=C2C=CC3=CC=CC=C3C2=CC=C1

>  <MS_READY_InChI>
InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3

>  <QSAR_READY_SMILES>
CC1=C2C=CC3=CC=CC=C3C2=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C15H12/c1-11-5-4-8-15-13(11)10-9-12-6-2-3-7-14(12)15/h2-10H,1H3

>  <DTXSID>
DTXSID6025648

>  <DTXCID>
DTXCID105648

>  <CASRN>
832-69-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.08E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
414.954

>  <BOILING_POINT_DEGC_TEST_PRED>
342.976

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.40E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.094

>  <DEVTOX_TEST_PRED>
0.72

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.01E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
156.508

>  <MELTING_POINT_DEGC_TEST_PRED>
93.052

>  <AMES_MUTAGENICITY_TEST_PRED>
0.677

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0074817

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
38.238

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
124.188

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.17E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.79E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.65E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.10E-10

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
692.299

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
23.0857

>  <BOILING_POINT_DEGC_OPERA_PRED>
275.107

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.93E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
4.25898

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.55285

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
27284

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.08005

>  <MELTING_POINT_DEGC_OPERA_PRED>
85.9996

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.52E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.41E-06

$$$$
Triclosan
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -1.9999 0.0 0
M  V30 10 Cl 4.3301 -1.9999 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 O -0.866 1.0 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 Cl -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 7 9
M  V30 18 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
35

>  <NAME>
Triclosan

>  <Molecular Formula>
C12H7O2Cl3

>  <Monoisotopic Mass>
287.951161

>  <SMILES>
OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1

>  <InChI>
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

>  <InChIKey>
XEFQLINVKFYRCS-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylethers

>  <Parent Level 1>
Diphenylethers

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.5275

>  <cLogS>
-5.825

>  <Druglikeness>
-2.0066

>  <NP-class probability>
0.99

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1

>  <MS_READY_InChI>
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

>  <QSAR_READY_SMILES>
OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H

>  <DTXSID>
DTXSID5032498

>  <DTXCID>
DTXCID3012498

>  <CASRN>
3380-34-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.93E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
1698.24

>  <BOILING_POINT_DEGC_TEST_PRED>
369.746

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.32E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.523

>  <DEVTOX_TEST_PRED>
0.627

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.06E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
168.637

>  <MELTING_POINT_DEGC_TEST_PRED>
140.93

>  <AMES_MUTAGENICITY_TEST_PRED>
0.402

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
4.68E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
131.73

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.69E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.53E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.54E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.74E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
52.8927

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.50619

>  <BOILING_POINT_DEGC_OPERA_PRED>
342.341

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
6.52E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.444158

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.5464

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
36570.1

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.7624

>  <MELTING_POINT_DEGC_OPERA_PRED>
55.8132

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.46E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.45E-05

$$$$
Drometrizole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.0 2.25 0.0 0
M  V30 2 C 1.299 1.5 0.0 0
M  V30 3 C 1.299 0.0 0.0 0
M  V30 4 C 2.598 2.2499 0.0 0
M  V30 5 N 0.0 -0.75 0.0 0
M  V30 6 C 2.598 -0.75 0.0 0
M  V30 7 C 3.8971 1.4999 0.0 0
M  V30 8 N -1.3703 -0.1398 0.0 0
M  V30 9 N -0.1567 -2.2417 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 C -2.374 -1.2546 0.0 0
M  V30 12 C -1.624 -2.5536 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 C -3.874 -1.2546 0.0 0
M  V30 15 C -2.374 -3.8526 0.0 0
M  V30 16 C -4.624 -2.5536 0.0 0
M  V30 17 C -3.874 -3.8526 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 7 10
M  V30 18 1 11 12
M  V30 19 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
36

>  <NAME>
Drometrizole

>  <Molecular Formula>
C13H11N3O

>  <Monoisotopic Mass>
225.090212

>  <SMILES>
CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1

>  <InChI>
InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3

>  <InChIKey>
MCPKSFINULVDNX-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Azoles

>  <Subclass>
Triazoles

>  <Parent Level 1>
Phenyltriazoles

>  <Parent Level 2>
Phenyl-1,2,3-triazoles

>  <Parent Level 3>


>  <cLogP>
2.3341

>  <cLogS>
-2.585

>  <Druglikeness>
2.1868

>  <NP-class probability>
0.02

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1

>  <MS_READY_InChI>
InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3

>  <QSAR_READY_SMILES>
CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3

>  <DTXSID>
DTXSID1027479

>  <DTXCID>
DTXCID207479

>  <CASRN>
2440-22-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.66E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
42.462

>  <BOILING_POINT_DEGC_TEST_PRED>
360.439

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.95E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.29

>  <DEVTOX_TEST_PRED>
0.387

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.18E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
178.904

>  <MELTING_POINT_DEGC_TEST_PRED>
119.433

>  <AMES_MUTAGENICITY_TEST_PRED>
0.735

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00311889

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.55E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00012331

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.59E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
22.1489

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.06544

>  <BOILING_POINT_DEGC_OPERA_PRED>
322.083

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.81E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.370114

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.80151

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1341.75

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.30517

>  <MELTING_POINT_DEGC_OPERA_PRED>
132.043

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
8.51E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
7.45E-05

$$$$
Enzacamene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.8535 0.8848 0.0 0
M  V30 2 C 2.6455 -0.0932 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.3147 -0.8364 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 1.8365 -1.4945 0.0 0
M  V30 7 C 2.8147 -1.7024 0.0 0
M  V30 8 C 3.6993 -2.0488 0.0 0
M  V30 9 C 4.2095 -0.3898 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C 2.4802 -2.5916 0.0 0
M  V30 12 C 2.7893 -2.8746 0.0 0
M  V30 13 C 3.7028 -2.4679 0.0 0
M  V30 14 C -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 C -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 6 7
M  V30 20 1 8 11
M  V30 21 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
37

>  <NAME>
Enzacamene

>  <Molecular Formula>
C18H22O

>  <Monoisotopic Mass>
254.167065

>  <SMILES>
CC1=CC=C(C=C1)/C=C/2\C3CCC(C2=O)(C3(C)C)C

>  <InChI>
InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3

>  <InChIKey>
HEOCBCNFKCOKBX-SDNWHVSQSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Monoterpenoids

>  <Parent Level 1>
Bicyclic monoterpenoids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.2704

>  <cLogS>
-4.19

>  <Druglikeness>
-5.4461

>  <NP-class probability>
0.94

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.9487 2.9344 0.0 0
M  V30 2 C 3.4487 2.0684 0.0 0
M  V30 3 C 2.4487 2.0684 0.0 0
M  V30 4 C 3.9487 1.2024 0.0 0
M  V30 5 C 1.9487 1.2024 0.0 0
M  V30 6 C 3.4487 0.3364 0.0 0
M  V30 7 N 0.9705 0.9945 0.0 0
M  V30 8 C 2.4487 0.3364 0.0 0
M  V30 9 N 0.866 0.0 0.0 0
M  V30 10 N 1.7795 -0.4067 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 O -0.866 1.0 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 C -2.598 0.0 0.0 0
M  V30 19 C -0.866 -2.9999 0.0 0
M  V30 20 C -3.098 -0.866 0.0 0
M  V30 21 C -3.4641 0.5 0.0 0
M  V30 22 C -2.098 0.866 0.0 0
M  V30 23 C 0.1339 -2.9999 0.0 0
M  V30 24 C -0.866 -3.9999 0.0 0
M  V30 25 C -1.866 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 19 24
M  V30 24 1 19 25
M  V30 25 1 6 8
M  V30 26 1 9 10
M  V30 27 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
38

>  <NAME>
2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol

>  <Molecular Formula>
C20H24N3OCl

>  <Monoisotopic Mass>
357.160789

>  <SMILES>
CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C

>  <InChI>
InChI=1S/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3

>  <InChIKey>
UWSMKYBKUPAEJQ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Azoles

>  <Subclass>
Triazoles

>  <Parent Level 1>
Phenyltriazoles

>  <Parent Level 2>
Phenyl-1,2,3-triazoles

>  <Parent Level 3>


>  <cLogP>
5.76

>  <cLogS>
-5.297

>  <Druglikeness>
-0.7407

>  <NP-class probability>
0.04

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C

>  <MS_READY_InChI>
InChI=1S/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3

>  <QSAR_READY_SMILES>
CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C

>  <QSAR_READY_InChI>
InChI=1S/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3

>  <DTXSID>
DTXSID4038893

>  <DTXCID>
DTXCID2018893

>  <CASRN>
3864-99-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.35E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
451.856

>  <BOILING_POINT_DEGC_TEST_PRED>
392.85

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.81E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.239

>  <DEVTOX_TEST_PRED>
0.482

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.69E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
248.446

>  <MELTING_POINT_DEGC_TEST_PRED>
154.236

>  <AMES_MUTAGENICITY_TEST_PRED>
0.03

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00618016

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.13E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.25E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.67E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3701.46

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
14.2841

>  <BOILING_POINT_DEGC_OPERA_PRED>
341.01

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.83E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
5.24941

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.5578

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
12099.6

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.85411

>  <MELTING_POINT_DEGC_OPERA_PRED>
130.892

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
5.26E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.22E-05

$$$$
Octrizole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.25 0.0 0
M  V30 2 C 6.4952 1.5 0.0 0
M  V30 3 C 5.1961 2.25 0.0 0
M  V30 4 C 6.4952 0.0 0.0 0
M  V30 5 N 5.1961 3.75 0.0 0
M  V30 6 C 3.8971 1.5 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0
M  V30 8 N 6.4096 4.6316 0.0 0
M  V30 9 N 3.9826 4.6316 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 C 5.9461 6.0582 0.0 0
M  V30 12 C 4.4461 6.0582 0.0 0
M  V30 13 C 2.598 -0.75 0.0 0
M  V30 14 C 6.6961 7.3573 0.0 0
M  V30 15 C 3.6961 7.3573 0.0 0
M  V30 16 C 2.598 -2.25 0.0 0
M  V30 17 C 1.0981 -0.75 0.0 0
M  V30 18 C 1.8481 0.549 0.0 0
M  V30 19 C 5.9461 8.6563 0.0 0
M  V30 20 C 4.4461 8.6563 0.0 0
M  V30 21 C 1.299 -3.0 0.0 0
M  V30 22 C 0.549 -1.7009 0.0 0
M  V30 23 C 0.0 -3.75 0.0 0
M  V30 24 C 2.049 -4.299 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 15 20
M  V30 20 1 16 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 7 10
M  V30 25 1 11 12
M  V30 26 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
39

>  <NAME>
Octrizole

>  <Molecular Formula>
C20H25N3O

>  <Monoisotopic Mass>
323.199762

>  <SMILES>
CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1

>  <InChI>
InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3

>  <InChIKey>
IYAZLDLPUNDVAG-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Azoles

>  <Subclass>
Triazoles

>  <Parent Level 1>
Phenyltriazoles

>  <Parent Level 2>
Phenyl-1,2,3-triazoles

>  <Parent Level 3>


>  <cLogP>
5.265

>  <cLogS>
-4.278

>  <Druglikeness>
-2.3104

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1

>  <MS_READY_InChI>
InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3

>  <QSAR_READY_SMILES>
CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3

>  <DTXSID>
DTXSID9027522

>  <DTXCID>
DTXCID107522

>  <CASRN>
3147-75-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.10E-09

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
188.365

>  <BOILING_POINT_DEGC_TEST_PRED>
367.1

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.71E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.195

>  <DEVTOX_TEST_PRED>
0.498

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.86E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
240.499

>  <MELTING_POINT_DEGC_TEST_PRED>
131.196

>  <AMES_MUTAGENICITY_TEST_PRED>
0.18

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00924698

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.19E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.87E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.67E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
246.757

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.34341

>  <BOILING_POINT_DEGC_OPERA_PRED>
340.115

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.25E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
3.71409

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.8165

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
787.224

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.01789

>  <MELTING_POINT_DEGC_OPERA_PRED>
118.916

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.48E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
5.34E-05

$$$$
1,2,7,9-Tetrachlorodibenzofuran
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C 0.0 -2.25 0.0 0
M  V30 4 C -1.299 0.0 0.0 0
M  V30 5 Cl 1.299 -3.0 0.0 0
M  V30 6 C -1.299 -3.0 0.0 0
M  V30 7 C -1.6109 1.4672 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 10 C -0.7292 2.6807 0.0 0
M  V30 11 C -3.1026 1.624 0.0 0
M  V30 12 O -3.7127 0.2536 0.0 0
M  V30 13 Cl 0.7625 2.5239 0.0 0
M  V30 14 C -1.3393 4.051 0.0 0
M  V30 15 C -3.7127 2.9943 0.0 0
M  V30 16 C -2.8311 4.2078 0.0 0
M  V30 17 Cl -3.4412 5.5781 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 8 9
M  V30 18 1 11 12
M  V30 19 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
40

>  <NAME>
1,2,7,9-Tetrachlorodibenzofuran

>  <Molecular Formula>
C12H4OCl4

>  <Monoisotopic Mass>
303.901623

>  <SMILES>
ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1

>  <InChI>
InChI=1S/C12H4Cl4O/c13-5-3-7(15)10-9(4-5)17-8-2-1-6(14)12(16)11(8)10/h1-4H

>  <InChIKey>
PDMFRPIFZAKMLH-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzofurans

>  <Subclass>
Dibenzofurans

>  <Parent Level 1>
Chlorinated dibenzofurans

>  <Parent Level 2>
Polychlorinated dibenzofurans

>  <Parent Level 3>


>  <cLogP>
5.8521

>  <cLogS>
-7.22

>  <Druglikeness>
-1.9658

>  <NP-class probability>
0.05

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1

>  <MS_READY_InChI>
InChI=1S/C12H4Cl4O/c13-5-3-7(15)10-9(4-5)17-8-2-1-6(14)12(16)11(8)10/h1-4H

>  <QSAR_READY_SMILES>
ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H4Cl4O/c13-5-3-7(15)10-9(4-5)17-8-2-1-6(14)12(16)11(8)10/h1-4H

>  <DTXSID>
DTXSID40232540

>  <DTXCID>
DTXCID70155031

>  <CASRN>
83704-26-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.14E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
3564.51

>  <BOILING_POINT_DEGC_TEST_PRED>
395.106

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.78E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.548

>  <DEVTOX_TEST_PRED>
0.54

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.21E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
187.763

>  <MELTING_POINT_DEGC_TEST_PRED>
187.969

>  <AMES_MUTAGENICITY_TEST_PRED>
0.448

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000108393

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
6.14E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.15E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.77E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
9.51E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1866.79

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
6.78411

>  <BOILING_POINT_DEGC_OPERA_PRED>
395.203

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
8.18E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
6.90329

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.57426

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
425388

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.42029

>  <MELTING_POINT_DEGC_OPERA_PRED>
182.122

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.39E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.76E-09

$$$$
2,2',3,4,5,5',6-Heptachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 Cl -0.866 -2.9999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 C -3.4641 -1.4999 0.0 0
M  V30 14 C -2.598 -2.9999 0.0 0
M  V30 15 Cl -3.4641 -0.4999 0.0 0
M  V30 16 C -4.3301 -1.9999 0.0 0
M  V30 17 C -3.4641 -3.4999 0.0 0
M  V30 18 C -4.3301 -2.9999 0.0 0
M  V30 19 Cl -3.4641 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 8 10
M  V30 20 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
41

>  <NAME>
2,2',3,4,5,5',6-Heptachlorobiphenyl

>  <Molecular Formula>
C12H3Cl7

>  <Monoisotopic Mass>
391.805439

>  <SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <InChIKey>
PYZHTHZEHQHHEN-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
7.5608

>  <cLogS>
-8.854

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <QSAR_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H3Cl7/c13-4-1-2-6(14)5(3-4)7-8(15)10(17)12(19)11(18)9(7)16/h1-3H

>  <DTXSID>
DTXSID1074175

>  <DTXCID>
DTXCID0041272

>  <CASRN>
52712-05-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.60E-12

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
152405

>  <BOILING_POINT_DEGC_TEST_PRED>
416.984

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.41E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.74

>  <DEVTOX_TEST_PRED>
0.446

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.33E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
195.289

>  <MELTING_POINT_DEGC_TEST_PRED>
126.875

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.012

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
9.12E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
116.859

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.96E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.19E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.75E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.80E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
449465

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
16.2959

>  <BOILING_POINT_DEGC_OPERA_PRED>
404.08

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.58E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
301.813

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.242

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
891149

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.46469

>  <MELTING_POINT_DEGC_OPERA_PRED>
97.2547

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.91E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
5.28E-09

$$$$
2,4,6-Trichlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 C -2.598 -0.7499 0.0 0
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 Cl -3.8971 0.0 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 10 C 0.0 2.2499 0.0 0
M  V30 11 C -2.598 2.25 0.0 0
M  V30 12 C 0.0 3.7499 0.0 0
M  V30 13 C -2.598 3.75 0.0 0
M  V30 14 C -1.299 4.5 0.0 0
M  V30 15 Cl -1.299 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 1 7 9
M  V30 16 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
42

>  <NAME>
2,4,6-Trichlorobiphenyl

>  <Molecular Formula>
C12H7Cl3

>  <Monoisotopic Mass>
255.961331

>  <SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C=CC=C1Cl

>  <InChI>
InChI=1S/C12H7Cl3/c13-9-6-4-8(5-7-9)12-10(14)2-1-3-11(12)15/h1-7H

>  <InChIKey>
IHIDFKLAWYPTKB-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
5.1368

>  <cLogS>
-5.91

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C=CC=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H7Cl3/c13-9-6-4-8(5-7-9)12-10(14)2-1-3-11(12)15/h1-7H

>  <QSAR_READY_SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C=CC=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H7Cl3/c13-9-6-4-8(5-7-9)12-10(14)2-1-3-11(12)15/h1-7H

>  <DTXSID>
DTXSID8073500

>  <DTXCID>
DTXCID6039504

>  <CASRN>
38444-77-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.65E-12

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
12416.5

>  <BOILING_POINT_DEGC_TEST_PRED>
327.515

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.26E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.337

>  <DEVTOX_TEST_PRED>
0.277

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
7.05E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
147.406

>  <MELTING_POINT_DEGC_TEST_PRED>
85.299

>  <AMES_MUTAGENICITY_TEST_PRED>
0.062

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00110408

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
124.686

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.13E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000297852

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
9.31E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.12E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
16704

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
19.212

>  <BOILING_POINT_DEGC_OPERA_PRED>
343.69

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000200279

>  <OPERA_KM_DAYS_OPERA_PRED>
274.151

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.78147

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
55269.9

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.74664

>  <MELTING_POINT_DEGC_OPERA_PRED>
83.0507

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000239262

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.95E-07

$$$$
2,2',3,3',4,5',6,6'-Octachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 Cl -0.866 -2.9999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 C -3.4641 -1.4999 0.0 0
M  V30 14 C -2.598 -2.9999 0.0 0
M  V30 15 Cl -3.4641 -0.4999 0.0 0
M  V30 16 C -4.3301 -1.9999 0.0 0
M  V30 17 Cl -1.732 -3.4999 0.0 0
M  V30 18 C -3.4641 -3.4999 0.0 0
M  V30 19 Cl -5.1961 -1.4999 0.0 0
M  V30 20 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 8 10
M  V30 21 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
43

>  <NAME>
2,2',3,3',4,5',6,6'-Octachlorobiphenyl

>  <Molecular Formula>
C12H2Cl8

>  <Monoisotopic Mass>
425.766466

>  <SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <InChI>
InChI=1S/C12H2Cl8/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

>  <InChIKey>
HHXNVASVVVNNDG-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
8.1668

>  <cLogS>
-9.59

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H2Cl8/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

>  <QSAR_READY_SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H2Cl8/c13-3-1-2-4(14)7(15)5(3)6-8(16)10(18)12(20)11(19)9(6)17/h1-2H

>  <DTXSID>
DTXSID2074166

>  <DTXCID>
DTXCID3041245

>  <CASRN>
52663-73-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.60E-12

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
285759

>  <BOILING_POINT_DEGC_TEST_PRED>
438.326

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.11E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.896

>  <DEVTOX_TEST_PRED>
0.429

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.28E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
206.917

>  <MELTING_POINT_DEGC_TEST_PRED>
137.351

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.009

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
5.00E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
110.086

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.53E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.18E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.78E-10

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.89E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
494222

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
38.0436

>  <BOILING_POINT_DEGC_OPERA_PRED>
464.695

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.10E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
417.44

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.5472

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1557040

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.99378

>  <MELTING_POINT_DEGC_OPERA_PRED>
143.647

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.80E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.81E-10

$$$$
Mirex
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.3521 -1.4275 0.0 0
M  V30 2 C 1.233 -1.1751 0.0 0
M  V30 3 Cl 1.172 -1.9321 0.0 0
M  V30 4 C 0.823 0.0499 0.0 0
M  V30 5 C 2.223 -0.8812 0.0 0
M  V30 6 Cl -0.0978 -0.5051 0.0 0
M  V30 7 C 1.5902 0.6907 0.0 0
M  V30 8 C 0.2367 0.7771 0.0 0
M  V30 9 Cl 2.8523 -1.6583 0.0 0
M  V30 10 C 2.4818 0.0846 0.0 0
M  V30 11 C 0.3277 -0.9386 0.0 0
M  V30 12 Cl 2.2648 1.333 0.0 0
M  V30 13 C 1.0138 1.4064 0.0 0
M  V30 14 Cl -0.6769 1.1835 0.0 0
M  V30 15 Cl 3.4406 -0.1992 0.0 0
M  V30 16 C 2.852 1.2246 0.0 0
M  V30 17 Cl -0.3467 -1.6869 0.0 0
M  V30 18 Cl 0.4914 2.2591 0.0 0
M  V30 19 C 2.1088 1.8937 0.0 0
M  V30 20 Cl 3.8179 1.4835 0.0 0
M  V30 21 Cl 2.7382 2.6708 0.0 0
M  V30 22 Cl 1.7505 2.8273 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 16 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 7 10
M  V30 23 1 8 11
M  V30 24 1 8 13
M  V30 25 1 11 16
M  V30 26 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
44

>  <NAME>
Mirex

>  <Molecular Formula>
C10Cl12

>  <Monoisotopic Mass>
539.626224

>  <SMILES>
ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl

>  <InChI>
InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18

>  <InChIKey>
GVYLCNUFSHDAAW-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Monoterpenoids

>  <Parent Level 1>
Monoterpenoids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
7.9518

>  <cLogS>
-7.246

>  <Druglikeness>
-1.0489

>  <NP-class probability>
0.22

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl

>  <MS_READY_InChI>
InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18

>  <QSAR_READY_SMILES>
ClC12C3(Cl)C4(Cl)C5(Cl)C(Cl)(C1(Cl)C4(Cl)Cl)C2(Cl)C(Cl)(Cl)C35Cl

>  <QSAR_READY_InChI>
InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20)6(1,16)10(21,22)8(2,4)18

>  <DTXSID>
DTXSID7020895

>  <DTXCID>
DTXCID10895

>  <CASRN>
2385-85-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.17E-15

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
358.388

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.71E-08

>  <DENSITY_G/CM^3_TEST_PRED>
2.261

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.16E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
222.576

>  <MELTING_POINT_DEGC_TEST_PRED>
215.404

>  <AMES_MUTAGENICITY_TEST_PRED>
0.53

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000362243

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.82E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.95E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.56E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
20380

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
830.283

>  <BOILING_POINT_DEGC_OPERA_PRED>
377.265

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000811514

>  <OPERA_KM_DAYS_OPERA_PRED>
63.1029

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7145

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
998351

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.88879

>  <MELTING_POINT_DEGC_OPERA_PRED>
313.227

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.92E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.55E-07

$$$$
beta-Hexachlorocyclohexane
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0 CFG=1
M  V30 3 C -1.299 0.0 0.0 0 CFG=2
M  V30 4 C 0.0 -2.2499 0.0 0 CFG=1
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0 CFG=1
M  V30 7 Cl 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0 CFG=1
M  V30 9 Cl -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0 CFG=1
M  V30 11 Cl -1.299 -4.4999 0.0 0
M  V30 12 Cl -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 3 5 CFG=1
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 8 4
M  V30 8 1 6 9 CFG=3
M  V30 9 1 10 6
M  V30 10 1 8 11 CFG=3
M  V30 11 1 10 12 CFG=1
M  V30 12 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 2 3 4 6 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
45

>  <NAME>
beta-Hexachlorocyclohexane

>  <Molecular Formula>
C6H6Cl6

>  <Monoisotopic Mass>
287.860062

>  <SMILES>
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl

>  <InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

>  <InChIKey>
JLYXXMFPNIAWKQ-CDRYSYESSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organohalogen compounds

>  <Class>
Alkyl halides

>  <Subclass>
Cyclohexyl halides

>  <Parent Level 1>
Cyclohexyl halides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.762

>  <cLogS>
-4.112

>  <Druglikeness>
-0.92105

>  <NP-class probability>
0.79

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

>  <MS_READY_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

>  <QSAR_READY_SMILES>
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

>  <DTXSID>
DTXSID7020685

>  <DTXCID>
DTXCID20196535

>  <CASRN>
319-85-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.92E-10

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
157.761

>  <BOILING_POINT_DEGC_TEST_PRED>
272.3

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.38E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.579

>  <DEVTOX_TEST_PRED>
0.229

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.12E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
132.318

>  <MELTING_POINT_DEGC_TEST_PRED>
69.556

>  <AMES_MUTAGENICITY_TEST_PRED>
0.233

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00127938

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
41.103

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
90.551

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
10.3039

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.016293

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.84E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.66E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1100.89

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
18.6094

>  <BOILING_POINT_DEGC_OPERA_PRED>
236.383

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.21E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
31.0392

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.09186

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1479.84

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.71918

>  <MELTING_POINT_DEGC_OPERA_PRED>
76.7268

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.24E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.53E-05

$$$$
alpha-1,2,3,4,5,6-Hexachlorocyclohexane
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0 CFG=1
M  V30 3 C -1.299 0.0 0.0 0 CFG=2
M  V30 4 C 0.0 -2.2499 0.0 0 CFG=2
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0 CFG=1
M  V30 7 Cl 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0 CFG=2
M  V30 9 Cl -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0 CFG=1
M  V30 11 Cl -1.299 -4.4999 0.0 0
M  V30 12 Cl -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 3 5 CFG=1
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 8 4
M  V30 8 1 6 9 CFG=3
M  V30 9 1 10 6
M  V30 10 1 8 11 CFG=1
M  V30 11 1 10 12 CFG=1
M  V30 12 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 2 3 4 6 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
46

>  <NAME>
alpha-1,2,3,4,5,6-Hexachlorocyclohexane

>  <Molecular Formula>
C6H6Cl6

>  <Monoisotopic Mass>
287.860062

>  <SMILES>
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl

>  <InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

>  <InChIKey>
JLYXXMFPNIAWKQ-SHFUYGGZSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organohalogen compounds

>  <Class>
Alkyl halides

>  <Subclass>
Cyclohexyl halides

>  <Parent Level 1>
Cyclohexyl halides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.762

>  <cLogS>
-4.112

>  <Druglikeness>
-0.92105

>  <NP-class probability>
0.79

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

>  <MS_READY_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

>  <QSAR_READY_SMILES>
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

>  <DTXSID>
DTXSID2020684

>  <DTXCID>
DTXCID00196533

>  <CASRN>
319-84-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.40E-10

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
157.761

>  <BOILING_POINT_DEGC_TEST_PRED>
276.233

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.38E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.579

>  <DEVTOX_TEST_PRED>
0.229

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.12E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
132.318

>  <MELTING_POINT_DEGC_TEST_PRED>
69.556

>  <AMES_MUTAGENICITY_TEST_PRED>
0.233

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00127938

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
41.103

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
90.551

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
10.3039

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.0106905

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.84E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.66E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1100.89

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
18.6094

>  <BOILING_POINT_DEGC_OPERA_PRED>
236.383

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.21E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
31.0392

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.09186

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1479.84

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.71918

>  <MELTING_POINT_DEGC_OPERA_PRED>
76.7268

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.24E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.53E-05

$$$$
Lindane
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0 CFG=1
M  V30 3 C -1.299 0.0 0.0 0 CFG=2
M  V30 4 C 0.0 -2.2499 0.0 0 CFG=2
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0 CFG=1
M  V30 7 Cl 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0 CFG=2
M  V30 9 Cl -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0 CFG=2
M  V30 11 Cl -1.299 -4.4999 0.0 0
M  V30 12 Cl -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 3 5 CFG=1
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 8 4
M  V30 8 1 6 9 CFG=3
M  V30 9 1 10 6
M  V30 10 1 8 11 CFG=1
M  V30 11 1 10 12 CFG=3
M  V30 12 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 2 3 4 6 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
47

>  <NAME>
Lindane

>  <Molecular Formula>
C6H6Cl6

>  <Monoisotopic Mass>
287.860062

>  <SMILES>
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl

>  <InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

>  <InChIKey>
JLYXXMFPNIAWKQ-GNIYUCBRSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organohalogen compounds

>  <Class>
Alkyl halides

>  <Subclass>
Cyclohexyl halides

>  <Parent Level 1>
Cyclohexyl halides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.762

>  <cLogS>
-4.112

>  <Druglikeness>
-0.92105

>  <NP-class probability>
0.79

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

>  <MS_READY_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

>  <QSAR_READY_SMILES>
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

>  <DTXSID>
DTXSID2020686

>  <DTXCID>
DTXCID40196532

>  <CASRN>
58-89-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.20E-10

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
157.761

>  <BOILING_POINT_DEGC_TEST_PRED>
272.3

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.38E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.579

>  <DEVTOX_TEST_PRED>
0.177

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.55E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
132.318

>  <MELTING_POINT_DEGC_TEST_PRED>
69.556

>  <AMES_MUTAGENICITY_TEST_PRED>
0.233

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00127938

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
41.103

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
90.551

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
10.3039

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.016293

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.84E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.66E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1100.89

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
18.6094

>  <BOILING_POINT_DEGC_OPERA_PRED>
236.383

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.21E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
31.0392

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.09186

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1479.84

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.71918

>  <MELTING_POINT_DEGC_OPERA_PRED>
76.7268

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.24E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.53E-05

$$$$
delta-Hexachlorocyclohexane
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0 CFG=1
M  V30 3 C -1.299 0.0 0.0 0 CFG=2
M  V30 4 C 0.0 -2.2499 0.0 0 CFG=1
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0 CFG=1
M  V30 7 Cl 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0 CFG=2
M  V30 9 Cl -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0 CFG=1
M  V30 11 Cl -1.299 -4.4999 0.0 0
M  V30 12 Cl -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 3 5 CFG=1
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 8 4
M  V30 8 1 6 9 CFG=3
M  V30 9 1 10 6
M  V30 10 1 8 11 CFG=1
M  V30 11 1 10 12 CFG=1
M  V30 12 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 2 3 4 6 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
48

>  <NAME>
delta-Hexachlorocyclohexane

>  <Molecular Formula>
C6H6Cl6

>  <Monoisotopic Mass>
287.860062

>  <SMILES>
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl

>  <InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

>  <InChIKey>
JLYXXMFPNIAWKQ-GPIVLXJGSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organohalogen compounds

>  <Class>
Alkyl halides

>  <Subclass>
Cyclohexyl halides

>  <Parent Level 1>
Cyclohexyl halides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.762

>  <cLogS>
-4.112

>  <Druglikeness>
-0.92105

>  <NP-class probability>
0.79

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

>  <MS_READY_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

>  <QSAR_READY_SMILES>
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

>  <DTXSID>
DTXSID5024134

>  <DTXCID>
DTXCID60196534

>  <CASRN>
319-86-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.31E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
157.761

>  <BOILING_POINT_DEGC_TEST_PRED>
272.3

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.38E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.579

>  <DEVTOX_TEST_PRED>
0.229

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.12E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
132.318

>  <MELTING_POINT_DEGC_TEST_PRED>
69.556

>  <AMES_MUTAGENICITY_TEST_PRED>
0.233

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00127938

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
41.103

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
90.551

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
10.3039

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.016293

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.82E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.66E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1100.89

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
18.6094

>  <BOILING_POINT_DEGC_OPERA_PRED>
236.383

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.21E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
31.0392

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.09186

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1479.84

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.71918

>  <MELTING_POINT_DEGC_OPERA_PRED>
76.7268

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.24E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.53E-05

$$$$
epsilon-Hexachlorocyclohexane
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0 CFG=1
M  V30 3 C -1.299 0.0 0.0 0 CFG=1
M  V30 4 C 0.0 -2.2499 0.0 0 CFG=1
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0 CFG=1
M  V30 7 Cl 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0 CFG=2
M  V30 9 Cl -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0 CFG=1
M  V30 11 Cl -1.299 -4.4999 0.0 0
M  V30 12 Cl -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=3
M  V30 2 1 3 2
M  V30 3 1 4 2
M  V30 4 1 3 5 CFG=3
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 8 4
M  V30 8 1 6 9 CFG=3
M  V30 9 1 10 6
M  V30 10 1 8 11 CFG=1
M  V30 11 1 10 12 CFG=1
M  V30 12 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 2 3 4 6 8 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
49

>  <NAME>
epsilon-Hexachlorocyclohexane

>  <Molecular Formula>
C6H6Cl6

>  <Monoisotopic Mass>
287.860062

>  <SMILES>
Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl

>  <InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

>  <InChIKey>
JLYXXMFPNIAWKQ-DCLYFUHFSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organohalogen compounds

>  <Class>
Alkyl halides

>  <Subclass>
Cyclohexyl halides

>  <Parent Level 1>
Cyclohexyl halides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.762

>  <cLogS>
-4.112

>  <Druglikeness>
-0.92105

>  <NP-class probability>
0.79

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

>  <MS_READY_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

>  <QSAR_READY_SMILES>
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H

>  <DTXSID>
DTXSID0024135

>  <DTXCID>
DTXCID504135

>  <CASRN>
07/10/6108

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.31E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
157.761

>  <BOILING_POINT_DEGC_TEST_PRED>
272.3

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.38E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.579

>  <DEVTOX_TEST_PRED>
0.229

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.12E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
132.318

>  <MELTING_POINT_DEGC_TEST_PRED>
69.556

>  <AMES_MUTAGENICITY_TEST_PRED>
0.233

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00127938

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
41.103

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
90.551

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
10.3039

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.016293

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.84E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.66E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1100.89

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
18.6094

>  <BOILING_POINT_DEGC_OPERA_PRED>
236.383

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.21E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
31.0392

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.09186

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1479.84

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.71918

>  <MELTING_POINT_DEGC_OPERA_PRED>
76.7268

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.24E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.53E-05

$$$$
Pentachlorobenzene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 Cl 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 Cl -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 Cl -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
50

>  <NAME>
Pentachlorobenzene

>  <Molecular Formula>
C6HCl5

>  <Monoisotopic Mass>
247.852085

>  <SMILES>
ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl

>  <InChI>
InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H

>  <InChIKey>
CEOCDNVZRAIOQZ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Chlorobenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.6896

>  <cLogS>
-5.296

>  <Druglikeness>
-2.0851

>  <NP-class probability>
0.79

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H

>  <QSAR_READY_SMILES>
ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H

>  <DTXSID>
DTXSID7024247

>  <DTXCID>
DTXCID804247

>  <CASRN>
608-93-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.68E-11

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
5741.16

>  <BOILING_POINT_DEGC_TEST_PRED>
269.476

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.14E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.658

>  <DEVTOX_TEST_PRED>
0.396

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.91E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
125.045

>  <MELTING_POINT_DEGC_TEST_PRED>
104.594

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.033

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00532108

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
108.581

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
6.97E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
3.22107

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00555904

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.07E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.25E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
5620.75

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
6.16855

>  <BOILING_POINT_DEGC_OPERA_PRED>
277.032

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.00070365

>  <OPERA_KM_DAYS_OPERA_PRED>
73.9857

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
6.48809

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
3177.29

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.17409

>  <MELTING_POINT_DEGC_OPERA_PRED>
86.0923

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00101434

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.00E-06

$$$$
Hexachlorobenzene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 Cl 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 Cl -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 Cl -1.299 -4.4999 0.0 0
M  V30 12 Cl -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
51

>  <NAME>
Hexachlorobenzene

>  <Molecular Formula>
C6Cl6

>  <Monoisotopic Mass>
281.813112

>  <SMILES>
ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <InChI>
InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9

>  <InChIKey>
CKAPSXZOOQJIBF-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Chlorobenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.2956

>  <cLogS>
-6.032

>  <Druglikeness>
-2.0851

>  <NP-class probability>
0.79

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9

>  <QSAR_READY_SMILES>
ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9

>  <DTXSID>
DTXSID2020682

>  <DTXCID>
DTXCID80682

>  <CASRN>
118-74-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.17E-09

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
8375.29

>  <BOILING_POINT_DEGC_TEST_PRED>
293.365

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.58E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.752

>  <DEVTOX_TEST_PRED>
0.154

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.93E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
133.485

>  <MELTING_POINT_DEGC_TEST_PRED>
156.061

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.071

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00610942

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
105.984

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.81E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
2.47172

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000948418

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.30E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.71E-14

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
21310.6

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
17.7255

>  <BOILING_POINT_DEGC_OPERA_PRED>
324.882

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.00169294

>  <OPERA_KM_DAYS_OPERA_PRED>
274.991

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.37397

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
5505.73

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.72859

>  <MELTING_POINT_DEGC_OPERA_PRED>
231.564

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.82E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.11E-08

$$$$
2,4'-Dichlorodiphenyldichloroethylene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 1.732 -1.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 0.866 -1.9999 0.0 0
M  V30 12 C 2.598 -2.0 0.0 0
M  V30 13 Cl 0.866 1.0 0.0 0
M  V30 14 Cl 0.0 -0.5 0.0 0
M  V30 15 C 0.866 -2.9999 0.0 0
M  V30 16 C 2.598 -3.0 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 Cl 1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 7 10
M  V30 19 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
52

>  <NAME>
2,4'-Dichlorodiphenyldichloroethylene

>  <Molecular Formula>
C14H8Cl4

>  <Monoisotopic Mass>
315.938008

>  <SMILES>
ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1

>  <InChI>
InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H

>  <InChIKey>
ZDYJWDIWLRZXDB-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylmethanes

>  <Parent Level 1>
Diphenylmethanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.5325

>  <cLogS>
-6.138

>  <Druglikeness>
-0.81083

>  <NP-class probability>
0.15

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1

>  <MS_READY_InChI>
InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H

>  <QSAR_READY_SMILES>
ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C14H8Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8H

>  <DTXSID>
DTXSID4022313

>  <DTXCID>
DTXCID302313

>  <CASRN>
3424-82-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.02E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
16557.7

>  <BOILING_POINT_DEGC_TEST_PRED>
364.067

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.52E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.448

>  <DEVTOX_TEST_PRED>
0.477

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.82E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
188.514

>  <MELTING_POINT_DEGC_TEST_PRED>
94.49

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.311

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00102802

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.13E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
15.8125

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.32E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.37E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.05E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
11763.8

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
16.3993

>  <BOILING_POINT_DEGC_OPERA_PRED>
336.122

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.37E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
89.2863

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.44218

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
307057

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.22675

>  <MELTING_POINT_DEGC_OPERA_PRED>
89.9398

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.16E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.33E-07

$$$$
2,4'-Dichlorodiphenyldichloroethane
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0 CFG=2
M  V30 7 C 4.3301 1.0 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.866 -1.9999 0.0 0
M  V30 12 C 2.598 -2.0 0.0 0
M  V30 13 Cl 0.866 1.0 0.0 0
M  V30 14 Cl 0.0 -0.5 0.0 0
M  V30 15 C 0.866 -2.9999 0.0 0
M  V30 16 C 2.598 -3.0 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 Cl 1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3 CFG=3
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 7 8
M  V30 19 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
53

>  <NAME>
2,4'-Dichlorodiphenyldichloroethane

>  <Molecular Formula>
C14H10Cl4

>  <Monoisotopic Mass>
317.953658

>  <SMILES>
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1

>  <InChI>
InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H/t13-/m0/s1

>  <InChIKey>
JWBOIMRXGHLCPP-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylmethanes

>  <Parent Level 1>
Diphenylmethanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.7902

>  <cLogS>
-5.438

>  <Druglikeness>
-1.3066

>  <NP-class probability>
0.17

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1

>  <MS_READY_InChI>
InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H/t13-/m0/s1

>  <QSAR_READY_SMILES>
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C14H10Cl4/c15-10-7-5-9(6-8-10)13(14(17)18)11-3-1-2-4-12(11)16/h1-8,13-14H/t13-/m0/s1

>  <DTXSID>
DTXSID9020372

>  <DTXCID>
DTXCID30372

>  <CASRN>
53-19-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.82E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
5345.64

>  <BOILING_POINT_DEGC_TEST_PRED>
355.619

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.19E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.365

>  <DEVTOX_TEST_PRED>
0.432

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.99E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
179.236

>  <MELTING_POINT_DEGC_TEST_PRED>
74.692

>  <AMES_MUTAGENICITY_TEST_PRED>
0.383

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00153109

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
44.538

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
124.493

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.18E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
20.1837

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.08E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.85E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.05E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8049.91

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
11.367

>  <BOILING_POINT_DEGC_OPERA_PRED>
350.046

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.58E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
44.7653

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.0191

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
74264

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.76953

>  <MELTING_POINT_DEGC_OPERA_PRED>
81.1552

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.93E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.09E-07

$$$$
2,4'-Dichlorodiphenyltrichloroethane
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 C 1.732 -1.5 0.0 0
M  V30 6 C 0.866 0.0 0.0 0 CFG=2
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 C 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C 1.732 1.4999 0.0 0
M  V30 12 C 0.0 1.4999 0.0 0
M  V30 13 Cl 0.4999 -1.366 0.0 0
M  V30 14 Cl -0.866 -0.9999 0.0 0
M  V30 15 Cl -0.4999 0.366 0.0 0
M  V30 16 C 1.732 2.5 0.0 0
M  V30 17 C 0.0 2.5 0.0 0
M  V30 18 C 0.866 3.0 0.0 0
M  V30 19 Cl 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3 CFG=1
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 7 8
M  V30 20 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
54

>  <NAME>
2,4'-Dichlorodiphenyltrichloroethane

>  <Molecular Formula>
C14H9Cl5

>  <Monoisotopic Mass>
351.914685

>  <SMILES>
ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl

>  <InChI>
InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H/t13-/m0/s1

>  <InChIKey>
CVUGPAFCQJIYDT-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylmethanes

>  <Parent Level 1>
Diphenylmethanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
6.6032

>  <cLogS>
-5.941

>  <Druglikeness>
-1.9081

>  <NP-class probability>
0.14

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl

>  <MS_READY_InChI>
InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H/t13-/m0/s1

>  <QSAR_READY_SMILES>
ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl

>  <QSAR_READY_InChI>
InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H/t13-/m0/s1

>  <DTXSID>
DTXSID6022345

>  <DTXCID>
DTXCID002345

>  <CASRN>
789-02-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.10E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
9397.23

>  <BOILING_POINT_DEGC_TEST_PRED>
365.742

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.73E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.517

>  <DEVTOX_TEST_PRED>
0.463

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.55E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
188.308

>  <MELTING_POINT_DEGC_TEST_PRED>
86.486

>  <AMES_MUTAGENICITY_TEST_PRED>
0.022

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
42.978

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
124.974

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.14E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
10.1158

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.15E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.24E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.04E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
14932.3

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
11.6876

>  <BOILING_POINT_DEGC_OPERA_PRED>
371.487

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.43E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
51.3442

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.56752

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
126385

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.92326

>  <MELTING_POINT_DEGC_OPERA_PRED>
104.428

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.34E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.14E-07

$$$$
1,2,7,9-Tetrachlorodibenzo-p-dioxin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 O -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 Cl 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 C -2.598 2.25 0.0 0
M  V30 10 O -3.8971 0.0 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -2.598 3.75 0.0 0
M  V30 13 C -3.8971 1.5 0.0 0
M  V30 14 Cl -1.299 4.5 0.0 0
M  V30 15 C -3.8971 4.5 0.0 0
M  V30 16 C -5.1961 2.25 0.0 0
M  V30 17 C -5.1961 3.75 0.0 0
M  V30 18 Cl -6.4951 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 8 11
M  V30 19 1 10 13
M  V30 20 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
55

>  <NAME>
1,2,7,9-Tetrachlorodibenzo-p-dioxin

>  <Molecular Formula>
C12H4O2Cl4

>  <Monoisotopic Mass>
319.896538

>  <SMILES>
ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1

>  <InChI>
InChI=1S/C12H4Cl4O2/c13-5-3-7(15)11-9(4-5)17-8-2-1-6(14)10(16)12(8)18-11/h1-4H

>  <InChIKey>
QIKHBBZEUNSCAF-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzodioxins

>  <Subclass>
Benzo-p-dioxins

>  <Parent Level 1>
Dibenzo-p-dioxins

>  <Parent Level 2>
Chlorinated dibenzo-p-dioxins

>  <Parent Level 3>


>  <cLogP>
6.1238

>  <cLogS>
-8.068

>  <Druglikeness>
-2.0981

>  <NP-class probability>
0.14

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1

>  <MS_READY_InChI>
InChI=1S/C12H4Cl4O2/c13-5-3-7(15)11-9(4-5)17-8-2-1-6(14)10(16)12(8)18-11/h1-4H

>  <QSAR_READY_SMILES>
ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H4Cl4O2/c13-5-3-7(15)11-9(4-5)17-8-2-1-6(14)10(16)12(8)18-11/h1-4H

>  <DTXSID>
DTXSID2074087

>  <DTXCID>
DTXCID0047082

>  <CASRN>
71669-23-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.40E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
3040.89

>  <BOILING_POINT_DEGC_TEST_PRED>
397.376

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.69E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.643

>  <DEVTOX_TEST_PRED>
0.532

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.70E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
163.417

>  <MELTING_POINT_DEGC_TEST_PRED>
174.427

>  <AMES_MUTAGENICITY_TEST_PRED>
0.386

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
2.86E-06

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
117.09

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
9.91E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.11E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.77E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.29E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
2890.32

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
41

>  <BOILING_POINT_DEGC_OPERA_PRED>
357.568

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.53E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
7.24447

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.83123

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
155561

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.32434

>  <MELTING_POINT_DEGC_OPERA_PRED>
181.495

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.41E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.56E-07

$$$$
2,4,4'-Trichlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 C -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C 0.0 2.2499 0.0 0
M  V30 9 C -2.598 2.25 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 Cl -1.299 -4.4999 0.0 0
M  V30 12 C 0.0 3.7499 0.0 0
M  V30 13 C -2.598 3.75 0.0 0
M  V30 14 C -1.299 4.5 0.0 0
M  V30 15 Cl -1.299 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 2 12 14
M  V30 14 1 14 15
M  V30 15 1 7 10
M  V30 16 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
56

>  <NAME>
2,4,4'-Trichlorobiphenyl

>  <Molecular Formula>
C12H7Cl3

>  <Monoisotopic Mass>
255.961331

>  <SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C=C(Cl)C=C1

>  <InChI>
InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H

>  <InChIKey>
BZTYNSQSZHARAZ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
5.1368

>  <cLogS>
-5.91

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H

>  <QSAR_READY_SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H

>  <DTXSID>
DTXSID2038310

>  <DTXCID>
DTXCID0018310

>  <CASRN>
7012-37-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.91E-14

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
9817.48

>  <BOILING_POINT_DEGC_TEST_PRED>
324.481

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.24E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.337

>  <DEVTOX_TEST_PRED>
0.331

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
8.04E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
149.264

>  <MELTING_POINT_DEGC_TEST_PRED>
83.88

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.027

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00130017

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
125.121

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.99E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000299916

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.48E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.10E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
15408

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
18.8578

>  <BOILING_POINT_DEGC_OPERA_PRED>
343.69

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000199754

>  <OPERA_KM_DAYS_OPERA_PRED>
75.8688

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.78147

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
42659.4

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.62206

>  <MELTING_POINT_DEGC_OPERA_PRED>
83.0232

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000130065

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.95E-07

$$$$
2,2',4,5,5'-Pentachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C -2.598 -2.2499 0.0 0
M  V30 9 Cl -1.299 -4.4999 0.0 0
M  V30 10 C -3.8971 -2.9999 0.0 0
M  V30 11 C -5.1961 -2.2499 0.0 0
M  V30 12 C -3.8971 -4.4999 0.0 0
M  V30 13 Cl -5.1961 -0.7499 0.0 0
M  V30 14 C -6.4951 -2.9999 0.0 0
M  V30 15 C -5.1961 -5.2499 0.0 0
M  V30 16 C -6.4951 -4.4999 0.0 0
M  V30 17 Cl -5.1961 -6.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 7 8
M  V30 18 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
57

>  <NAME>
2,2',4,5,5'-Pentachlorobiphenyl

>  <Molecular Formula>
C12H5Cl5

>  <Monoisotopic Mass>
323.883385

>  <SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1

>  <InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

>  <InChIKey>
LAHWLEDBADHJGA-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.3488

>  <cLogS>
-7.382

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1

>  <MS_READY_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

>  <QSAR_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C(Cl)=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-9(14)7(3-6)8-4-11(16)12(17)5-10(8)15/h1-5H

>  <DTXSID>
DTXSID8038304

>  <DTXCID>
DTXCID6018304

>  <CASRN>
37680-73-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.66E-14

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
35156

>  <BOILING_POINT_DEGC_TEST_PRED>
374.62

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.76E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.517

>  <DEVTOX_TEST_PRED>
0.404

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.01E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
183.525

>  <MELTING_POINT_DEGC_TEST_PRED>
103.24

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.027

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000281838

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
120.414

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.90E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.16E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.36E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
5.81E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
291842

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.531

>  <BOILING_POINT_DEGC_OPERA_PRED>
365.465

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.00008979

>  <OPERA_KM_DAYS_OPERA_PRED>
288.84

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.96003

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
165676

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.10305

>  <MELTING_POINT_DEGC_OPERA_PRED>
94.4364

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.21E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.51E-08

$$$$
2,3',4,4',5-Pentachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C -0.866 -2.9999 0.0 0
M  V30 12 C -1.732 -3.4999 0.0 0
M  V30 13 C 0.0 -3.4999 0.0 0
M  V30 14 C -1.732 -4.4999 0.0 0
M  V30 15 C 0.0 -4.4999 0.0 0
M  V30 16 C -0.866 -4.9999 0.0 0
M  V30 17 Cl -0.866 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 8 10
M  V30 18 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
58

>  <NAME>
2,3',4,4',5-Pentachlorobiphenyl

>  <Molecular Formula>
C12H5Cl5

>  <Monoisotopic Mass>
323.883385

>  <SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

>  <InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

>  <InChIKey>
SXZSFWHOSHAKMN-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.3488

>  <cLogS>
-7.382

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

>  <MS_READY_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

>  <QSAR_READY_SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

>  <DTXSID>
DTXSID9074226

>  <DTXCID>
DTXCID4047676

>  <CASRN>
74472-37-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.58E-15

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
33496.5

>  <BOILING_POINT_DEGC_TEST_PRED>
378.545

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.00E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.518

>  <DEVTOX_TEST_PRED>
0.447

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.70E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
177.555

>  <MELTING_POINT_DEGC_TEST_PRED>
107.467

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.004

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000127057

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
123.337

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.98E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.33E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.86E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.54E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
176160

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
16.5155

>  <BOILING_POINT_DEGC_OPERA_PRED>
367.619

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.95E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
227.198

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.63664

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
226261

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.49397

>  <MELTING_POINT_DEGC_OPERA_PRED>
98.0423

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.46E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
5.73E-08

$$$$
2,2',3,4,4',5'-Hexachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 C -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C -2.598 1.0 0.0 0
M  V30 12 C -3.4641 -0.4999 0.0 0
M  V30 13 Cl -1.732 1.5 0.0 0
M  V30 14 C -3.4641 1.5 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -4.3301 1.0 0.0 0
M  V30 17 Cl -5.1961 -0.4999 0.0 0
M  V30 18 Cl -5.1961 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 8 10
M  V30 19 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
59

>  <NAME>
2,2',3,4,4',5'-Hexachlorobiphenyl

>  <Molecular Formula>
C12H4Cl6

>  <Monoisotopic Mass>
357.844412

>  <SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1

>  <InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <InChIKey>
RPUMZMSNLZHIGZ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.9548

>  <cLogS>
-8.118

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <QSAR_READY_SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H

>  <DTXSID>
DTXSID8038300

>  <DTXCID>
DTXCID6018300

>  <CASRN>
35065-28-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.59E-15

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
66527.3

>  <BOILING_POINT_DEGC_TEST_PRED>
398.892

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.05E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.597

>  <DEVTOX_TEST_PRED>
0.461

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.52E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
187.908

>  <MELTING_POINT_DEGC_TEST_PRED>
114.375

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.012

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
7.18E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
113.969

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.39E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.99E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.01E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.59E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
375372

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
19.9407

>  <BOILING_POINT_DEGC_OPERA_PRED>
359.141

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.11E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
385.516

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.7986

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
843478

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.34477

>  <MELTING_POINT_DEGC_OPERA_PRED>
96.6451

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.12E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.39E-08

$$$$
2,2',4,4',5,5'-Hexachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C -2.598 -2.2499 0.0 0
M  V30 9 Cl -1.299 -4.4999 0.0 0
M  V30 10 C -3.8971 -2.9999 0.0 0
M  V30 11 C -5.1961 -2.2499 0.0 0
M  V30 12 C -3.8971 -4.4999 0.0 0
M  V30 13 Cl -5.1961 -0.7499 0.0 0
M  V30 14 C -6.4951 -2.9999 0.0 0
M  V30 15 C -5.1961 -5.2499 0.0 0
M  V30 16 C -6.4951 -4.4999 0.0 0
M  V30 17 Cl -5.1961 -6.7499 0.0 0
M  V30 18 Cl -7.7942 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 7 8
M  V30 19 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
60

>  <NAME>
2,2',4,4',5,5'-Hexachlorobiphenyl

>  <Molecular Formula>
C12H4Cl6

>  <Monoisotopic Mass>
357.844412

>  <SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl

>  <InChI>
InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

>  <InChIKey>
MVWHGTYKUMDIHL-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.9548

>  <cLogS>
-8.118

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

>  <QSAR_READY_SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H

>  <DTXSID>
DTXSID2032180

>  <DTXCID>
DTXCID0012180

>  <CASRN>
35065-27-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.43E-14

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
92896.6

>  <BOILING_POINT_DEGC_TEST_PRED>
394.157

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.87E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.604

>  <DEVTOX_TEST_PRED>
0.393

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.64E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
188.399

>  <MELTING_POINT_DEGC_TEST_PRED>
126.598

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.014

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
8.07E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
119.832

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.43E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.35E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.00E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.59E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
273122

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
19.9489

>  <BOILING_POINT_DEGC_OPERA_PRED>
359.026

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.32E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
354.595

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.73319

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
386286

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.56189

>  <MELTING_POINT_DEGC_OPERA_PRED>
89.4262

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.37E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.39E-08

$$$$
2,2',3,4,4',5,5'-Heptachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C -0.866 -2.9999 0.0 0
M  V30 12 C -1.732 -3.4999 0.0 0
M  V30 13 C 0.0 -3.4999 0.0 0
M  V30 14 Cl -2.598 -2.9999 0.0 0
M  V30 15 C -1.732 -4.4999 0.0 0
M  V30 16 C 0.0 -4.4999 0.0 0
M  V30 17 C -0.866 -4.9999 0.0 0
M  V30 18 Cl 0.866 -5.0 0.0 0
M  V30 19 Cl -0.866 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 8 10
M  V30 20 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
61

>  <NAME>
2,2',3,4,4',5,5'-Heptachlorobiphenyl

>  <Molecular Formula>
C12H3Cl7

>  <Monoisotopic Mass>
391.805439

>  <SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

>  <InChI>
InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

>  <InChIKey>
WBHQEUPUMONIKF-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
7.5608

>  <cLogS>
-8.854

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

>  <MS_READY_InChI>
InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

>  <QSAR_READY_SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H

>  <DTXSID>
DTXSID6038299

>  <DTXCID>
DTXCID4018299

>  <CASRN>
35065-29-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.40E-14

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
137088

>  <BOILING_POINT_DEGC_TEST_PRED>
430.354

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.83E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.738

>  <DEVTOX_TEST_PRED>
0.452

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.24E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
196.687

>  <MELTING_POINT_DEGC_TEST_PRED>
123.927

>  <AMES_MUTAGENICITY_TEST_PRED>
0

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000035156

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
112.593

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.96E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.87E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.29E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.79E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
449781

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
20.2397

>  <BOILING_POINT_DEGC_OPERA_PRED>
403.963

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.79E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
304.983

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.93723

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
812465

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.71674

>  <MELTING_POINT_DEGC_OPERA_PRED>
118.813

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.22E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.32E-09

$$$$
2,2',5,5'-Tetrachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 C -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C 0.0 2.25 0.0 0
M  V30 9 C -2.598 2.25 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 Cl 1.299 1.4999 0.0 0
M  V30 12 C 0.0 3.7499 0.0 0
M  V30 13 C -2.598 3.75 0.0 0
M  V30 14 Cl -3.8971 -2.9999 0.0 0
M  V30 15 C -1.299 4.5 0.0 0
M  V30 16 Cl -3.8971 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 7 10
M  V30 17 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
62

>  <NAME>
2,2',5,5'-Tetrachlorobiphenyl

>  <Molecular Formula>
C12H6Cl4

>  <Monoisotopic Mass>
289.922358

>  <SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C=CC(Cl)=C1

>  <InChI>
InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H

>  <InChIKey>
HCWZEPKLWVAEOV-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
5.7428

>  <cLogS>
-6.646

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C=CC(Cl)=C1

>  <MS_READY_InChI>
InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H

>  <QSAR_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C=CC(Cl)=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H6Cl4/c13-7-1-3-11(15)9(5-7)10-6-8(14)2-4-12(10)16/h1-6H

>  <DTXSID>
DTXSID3038305

>  <DTXCID>
DTXCID1018305

>  <CASRN>
35693-99-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.33E-13

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
23280.9

>  <BOILING_POINT_DEGC_TEST_PRED>
326.437

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
9.53E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.405

>  <DEVTOX_TEST_PRED>
0.318

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.92E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
162.67

>  <MELTING_POINT_DEGC_TEST_PRED>
107.007

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.052

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000597035

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
121.028

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
8.93E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.45E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
9.53E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.92E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
19844.7

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.7577

>  <BOILING_POINT_DEGC_OPERA_PRED>
368.813

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000199392

>  <OPERA_KM_DAYS_OPERA_PRED>
262.373

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.49

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
131422

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.1754

>  <MELTING_POINT_DEGC_OPERA_PRED>
109.503

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.54E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.71E-07

$$$$
2,3',4,6-Tetrachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 C -2.598 -0.7499 0.0 0
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 Cl -3.8971 0.0 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 10 C 0.0 2.25 0.0 0
M  V30 11 C -2.598 2.25 0.0 0
M  V30 12 Cl -1.299 -4.4999 0.0 0
M  V30 13 C 0.0 3.7499 0.0 0
M  V30 14 C -2.598 3.75 0.0 0
M  V30 15 Cl 1.299 4.4999 0.0 0
M  V30 16 C -1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 7 9
M  V30 17 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
63

>  <NAME>
2,3',4,6-Tetrachlorobiphenyl

>  <Molecular Formula>
C12H6Cl4

>  <Monoisotopic Mass>
289.922358

>  <SMILES>
ClC1=CC(=CC=C1)C1=C(Cl)C=C(Cl)C=C1Cl

>  <InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-2-7(4-8)12-10(15)5-9(14)6-11(12)16/h1-6H

>  <InChIKey>
CKUBKYSLNCKBOI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
5.7428

>  <cLogS>
-6.646

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(=CC=C1)C1=C(Cl)C=C(Cl)C=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-2-7(4-8)12-10(15)5-9(14)6-11(12)16/h1-6H

>  <QSAR_READY_SMILES>
ClC1=CC(=CC=C1)C1=C(Cl)C=C(Cl)C=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H6Cl4/c13-8-3-1-2-7(4-8)12-10(15)5-9(14)6-11(12)16/h1-6H

>  <DTXSID>
DTXSID4074192

>  <DTXCID>
DTXCID7042776

>  <CASRN>
60233-24-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.23E-12

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
21978.6

>  <BOILING_POINT_DEGC_TEST_PRED>
350.882

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.35E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.433

>  <DEVTOX_TEST_PRED>
0.39

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.12E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
160.115

>  <MELTING_POINT_DEGC_TEST_PRED>
95.253

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.073

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00131826

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
123.299

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
8.17E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000033037

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.07E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.98E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
28459.1

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.5755

>  <BOILING_POINT_DEGC_OPERA_PRED>
370.152

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000208773

>  <OPERA_KM_DAYS_OPERA_PRED>
281.039

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.52543

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
87627.8

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.07325

>  <MELTING_POINT_DEGC_OPERA_PRED>
105.524

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.92E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
9.33E-08

$$$$
2,3',5',6-Tetrachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 C -2.598 -0.7499 0.0 0
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 Cl -3.8971 0.0 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 10 C 0.0 2.25 0.0 0
M  V30 11 C -2.598 2.25 0.0 0
M  V30 12 C 0.0 3.7499 0.0 0
M  V30 13 C -2.598 3.75 0.0 0
M  V30 14 Cl 1.299 4.4999 0.0 0
M  V30 15 C -1.299 4.5 0.0 0
M  V30 16 Cl -3.8971 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 12 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 7 9
M  V30 17 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
64

>  <NAME>
2,3',5',6-Tetrachlorobiphenyl

>  <Molecular Formula>
C12H6Cl4

>  <Monoisotopic Mass>
289.922358

>  <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=C(Cl)C=CC=C1Cl

>  <InChI>
InChI=1S/C12H6Cl4/c13-8-4-7(5-9(14)6-8)12-10(15)2-1-3-11(12)16/h1-6H

>  <InChIKey>
HDULUCZRGGWTMZ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
5.7428

>  <cLogS>
-6.646

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(=CC(Cl)=C1)C1=C(Cl)C=CC=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H6Cl4/c13-8-4-7(5-9(14)6-8)12-10(15)2-1-3-11(12)16/h1-6H

>  <QSAR_READY_SMILES>
ClC1=CC(=CC(Cl)=C1)C1=C(Cl)C=CC=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H6Cl4/c13-8-4-7(5-9(14)6-8)12-10(15)2-1-3-11(12)16/h1-6H

>  <DTXSID>
DTXSID9074220

>  <DTXCID>
DTXCID8047632

>  <CASRN>
74338-23-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.86E-12

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
22908.7

>  <BOILING_POINT_DEGC_TEST_PRED>
325.987

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.81E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.406

>  <DEVTOX_TEST_PRED>
0.32

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.08E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
162.316

>  <MELTING_POINT_DEGC_TEST_PRED>
99.477

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.046

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00104713

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
121.807

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
8.53E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.77E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.59E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
8.30E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
30300.9

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.9802

>  <BOILING_POINT_DEGC_OPERA_PRED>
369.695

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.00016607

>  <OPERA_KM_DAYS_OPERA_PRED>
264.975

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.52732

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
99995.9

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.99917

>  <MELTING_POINT_DEGC_OPERA_PRED>
105.893

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.06E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.15E-07

$$$$
2,2',3,4',5-Pentachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 C 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 C -1.732 -1.4999 0.0 0
M  V30 10 C 0.866 -3.0 0.0 0
M  V30 11 C 1.732 -1.5 0.0 0
M  V30 12 Cl -2.598 -1.9999 0.0 0
M  V30 13 Cl 0.0 -3.4999 0.0 0
M  V30 14 C 1.732 -3.5 0.0 0
M  V30 15 C 2.598 -2.0 0.0 0
M  V30 16 C 2.598 -3.0 0.0 0
M  V30 17 Cl 3.4641 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 8 9
M  V30 18 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
65

>  <NAME>
2,2',3,4',5-Pentachlorobiphenyl

>  <Molecular Formula>
C12H5Cl5

>  <Monoisotopic Mass>
323.883385

>  <SMILES>
ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1

>  <InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-8(10(15)4-6)9-3-7(14)5-11(16)12(9)17/h1-5H

>  <InChIKey>
SUOAMBOBSWRMNQ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.3488

>  <cLogS>
-7.382

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1

>  <MS_READY_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-8(10(15)4-6)9-3-7(14)5-11(16)12(9)17/h1-5H

>  <QSAR_READY_SMILES>
ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H5Cl5/c13-6-1-2-8(10(15)4-6)9-3-7(14)5-11(16)12(9)17/h1-5H

>  <DTXSID>
DTXSID4074196

>  <DTXCID>
DTXCID5045671

>  <CASRN>
68194-07-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.60E-12

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
35727.3

>  <BOILING_POINT_DEGC_TEST_PRED>
375.56

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.87E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.517

>  <DEVTOX_TEST_PRED>
0.44

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.19E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
182.092

>  <MELTING_POINT_DEGC_TEST_PRED>
102.227

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.012

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000555904

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
121.388

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.88E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.02E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.10E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
5.72E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
181741

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.682

>  <BOILING_POINT_DEGC_OPERA_PRED>
365.971

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
7.95E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
260.29

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.87888

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
157881

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.68797

>  <MELTING_POINT_DEGC_OPERA_PRED>
95.2362

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
9.16E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.98E-08

$$$$
2,3,3',4,5-Pentachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 Cl 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 Cl -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 C -1.299 -4.4999 0.0 0
M  V30 12 C -2.598 -5.2499 0.0 0
M  V30 13 C 0.0 -5.25 0.0 0
M  V30 14 C -2.598 -6.7499 0.0 0
M  V30 15 C 0.0 -6.75 0.0 0
M  V30 16 Cl -3.8971 -7.4999 0.0 0
M  V30 17 C -1.299 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 8 10
M  V30 18 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
66

>  <NAME>
2,3,3',4,5-Pentachlorobiphenyl

>  <Molecular Formula>
C12H5Cl5

>  <Monoisotopic Mass>
323.883385

>  <SMILES>
ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

>  <InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

>  <InChIKey>
BQENMISTWGTJIJ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.3488

>  <cLogS>
-7.382

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

>  <MS_READY_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

>  <QSAR_READY_SMILES>
ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H5Cl5/c13-7-3-1-2-6(4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H

>  <DTXSID>
DTXSID5074212

>  <DTXCID>
DTXCID6046684

>  <CASRN>
70424-69-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.07E-12

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
32062.7

>  <BOILING_POINT_DEGC_TEST_PRED>
375.127

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.20E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.518

>  <DEVTOX_TEST_PRED>
0.452

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.49E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
179.869

>  <MELTING_POINT_DEGC_TEST_PRED>
105.179

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.014

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000252348

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
122.937

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.88E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
9.35E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.80E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.39E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
206013

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
13.2508

>  <BOILING_POINT_DEGC_OPERA_PRED>
367.619

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.80E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
299.747

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.63664

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
165972

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.48876

>  <MELTING_POINT_DEGC_OPERA_PRED>
99.7405

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.91E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.31E-08

$$$$
3,3',4,5,5'-Pentachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 Cl 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 10 C -3.8971 -2.9999 0.0 0
M  V30 11 C -5.1961 -2.2499 0.0 0
M  V30 12 C -3.8971 -4.4999 0.0 0
M  V30 13 C -6.4951 -2.9999 0.0 0
M  V30 14 C -5.1961 -5.2499 0.0 0
M  V30 15 Cl -7.7942 -2.2499 0.0 0
M  V30 16 C -6.4951 -4.4999 0.0 0
M  V30 17 Cl -5.1961 -6.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 8 9
M  V30 18 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
67

>  <NAME>
3,3',4,5,5'-Pentachlorobiphenyl

>  <Molecular Formula>
C12H5Cl5

>  <Monoisotopic Mass>
323.883385

>  <SMILES>
ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1

>  <InChI>
InChI=1S/C12H5Cl5/c13-8-1-6(2-9(14)5-8)7-3-10(15)12(17)11(16)4-7/h1-5H

>  <InChIKey>
MXVAYAXIPRGORY-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.3488

>  <cLogS>
-7.382

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1

>  <MS_READY_InChI>
InChI=1S/C12H5Cl5/c13-8-1-6(2-9(14)5-8)7-3-10(15)12(17)11(16)4-7/h1-5H

>  <QSAR_READY_SMILES>
ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H5Cl5/c13-8-1-6(2-9(14)5-8)7-3-10(15)12(17)11(16)4-7/h1-5H

>  <DTXSID>
DTXSID9074145

>  <DTXCID>
DTXCID3039662

>  <CASRN>
39635-33-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.72E-12

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
32359.4

>  <BOILING_POINT_DEGC_TEST_PRED>
376.604

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.01E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.518

>  <DEVTOX_TEST_PRED>
0.429

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
7.13E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
178.834

>  <MELTING_POINT_DEGC_TEST_PRED>
117.63

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.006

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000277971

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
118.69

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.18E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
8.69E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.12E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.46E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
184565

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
16.0318

>  <BOILING_POINT_DEGC_OPERA_PRED>
366.747

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.00007574

>  <OPERA_KM_DAYS_OPERA_PRED>
299.724

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.5756

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
159044

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.74571

>  <MELTING_POINT_DEGC_OPERA_PRED>
101.191

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
8.16E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.79E-08

$$$$
2,3',4,4',5',6-Hexachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 Cl 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 10 C -3.8971 -2.9999 0.0 0
M  V30 11 C -5.1961 -2.2499 0.0 0
M  V30 12 C -3.8971 -4.4999 0.0 0
M  V30 13 Cl -5.1961 -0.7499 0.0 0
M  V30 14 C -6.4951 -2.9999 0.0 0
M  V30 15 Cl -2.598 -5.25 0.0 0
M  V30 16 C -5.1961 -5.2499 0.0 0
M  V30 17 C -6.4951 -4.4999 0.0 0
M  V30 18 Cl -7.7942 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 12 16
M  V30 16 2 14 17
M  V30 17 1 17 18
M  V30 18 1 8 9
M  V30 19 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
68

>  <NAME>
2,3',4,4',5',6-Hexachlorobiphenyl

>  <Molecular Formula>
C12H4Cl6

>  <Monoisotopic Mass>
357.844412

>  <SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1

>  <InChI>
InChI=1S/C12H4Cl6/c13-6-3-7(14)11(8(15)4-6)5-1-9(16)12(18)10(17)2-5/h1-4H

>  <InChIKey>
PITHIPNORFGJPI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.9548

>  <cLogS>
-8.118

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1

>  <MS_READY_InChI>
InChI=1S/C12H4Cl6/c13-6-3-7(14)11(8(15)4-6)5-1-9(16)12(18)10(17)2-5/h1-4H

>  <QSAR_READY_SMILES>
ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H4Cl6/c13-6-3-7(14)11(8(15)4-6)5-1-9(16)12(18)10(17)2-5/h1-4H

>  <DTXSID>
DTXSID5074187

>  <DTXCID>
DTXCID4042591

>  <CASRN>
59291-65-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.69E-12

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
93756.2

>  <BOILING_POINT_DEGC_TEST_PRED>
394.529

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.77E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.604

>  <DEVTOX_TEST_PRED>
0.448

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.61E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
187.25

>  <MELTING_POINT_DEGC_TEST_PRED>
119.121

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.007

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
8.73E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
119.835

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.35E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.52E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.37E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.60E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
376570

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
16.2704

>  <BOILING_POINT_DEGC_OPERA_PRED>
359.283

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000028602

>  <OPERA_KM_DAYS_OPERA_PRED>
343.029

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.74802

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
647829

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.24979

>  <MELTING_POINT_DEGC_OPERA_PRED>
98.1343

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.00E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
7.03E-09

$$$$
2,3,3',4,5,6-Hexachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 Cl -0.866 -2.9999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 C -3.4641 -1.4999 0.0 0
M  V30 14 C -2.598 -2.9999 0.0 0
M  V30 15 C -4.3301 -1.9999 0.0 0
M  V30 16 C -3.4641 -3.4999 0.0 0
M  V30 17 Cl -5.1961 -1.4999 0.0 0
M  V30 18 C -4.3301 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 8 10
M  V30 19 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
69

>  <NAME>
2,3,3',4,5,6-Hexachlorobiphenyl

>  <Molecular Formula>
C12H4Cl6

>  <Monoisotopic Mass>
357.844412

>  <SMILES>
ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <InChI>
InChI=1S/C12H4Cl6/c13-6-3-1-2-5(4-6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H

>  <InChIKey>
JHJMZCXLJXRCHK-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.9548

>  <cLogS>
-8.118

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H4Cl6/c13-6-3-1-2-5(4-6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H

>  <QSAR_READY_SMILES>
ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H4Cl6/c13-6-3-1-2-5(4-6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H

>  <DTXSID>
DTXSID20866044

>  <DTXCID>
DTXCID80814384

>  <CASRN>
41411-62-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.87E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
82794.2

>  <BOILING_POINT_DEGC_TEST_PRED>
394.435

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.16E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.606

>  <DEVTOX_TEST_PRED>
0.465

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.08E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
186.442

>  <MELTING_POINT_DEGC_TEST_PRED>
118.177

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.011

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
9.23E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
120.942

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.58E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.00E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.78E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.66E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
398523

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
13.1696

>  <BOILING_POINT_DEGC_OPERA_PRED>
359.7

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.01E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
212.821

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.8088

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
832473

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.30037

>  <MELTING_POINT_DEGC_OPERA_PRED>
92.2347

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.16E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
8.74E-09

$$$$
2,3,3',4',5',6-Hexachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 C -1.732 -0.4999 0.0 0
M  V30 6 C -0.866 1.0 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C 0.0 1.4999 0.0 0
M  V30 12 C -1.732 1.5 0.0 0
M  V30 13 C 0.0 2.4999 0.0 0
M  V30 14 C -1.732 2.5 0.0 0
M  V30 15 Cl 0.866 2.9999 0.0 0
M  V30 16 C -0.866 3.0 0.0 0
M  V30 17 Cl -2.598 3.0 0.0 0
M  V30 18 Cl -0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 8 10
M  V30 19 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
70

>  <NAME>
2,3,3',4',5',6-Hexachlorobiphenyl

>  <Molecular Formula>
C12H4Cl6

>  <Monoisotopic Mass>
357.844412

>  <SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1

>  <InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)10(6)5-3-8(15)11(17)9(16)4-5/h1-4H

>  <InChIKey>
HAZQOLYHFUUJJN-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.9548

>  <cLogS>
-8.118

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1

>  <MS_READY_InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)10(6)5-3-8(15)11(17)9(16)4-5/h1-4H

>  <QSAR_READY_SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H4Cl6/c13-6-1-2-7(14)12(18)10(6)5-3-8(15)11(17)9(16)4-5/h1-4H

>  <DTXSID>
DTXSID3074234

>  <DTXCID>
DTXCID8047684

>  <CASRN>
74472-45-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.49E-12

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
91833.3

>  <BOILING_POINT_DEGC_TEST_PRED>
396.667

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.61E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.605

>  <DEVTOX_TEST_PRED>
0.455

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.51E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
186.93

>  <MELTING_POINT_DEGC_TEST_PRED>
116.533

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.019

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
6.61E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
119.618

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.27E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.70E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.62E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.60E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
370946

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
24.187

>  <BOILING_POINT_DEGC_OPERA_PRED>
359.141

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.48E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
227.758

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.7986

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
833488

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.24064

>  <MELTING_POINT_DEGC_OPERA_PRED>
96.5679

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.70E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.31E-09

$$$$
2,3,3',4',5,6-Hexachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 C -1.732 -0.4999 0.0 0
M  V30 6 C -0.866 1.0 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C 0.0 1.4999 0.0 0
M  V30 12 C -1.732 1.5 0.0 0
M  V30 13 Cl -2.598 -1.9999 0.0 0
M  V30 14 C 0.0 2.4999 0.0 0
M  V30 15 C -1.732 2.5 0.0 0
M  V30 16 Cl 0.866 2.9999 0.0 0
M  V30 17 C -0.866 3.0 0.0 0
M  V30 18 Cl -0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 17 18
M  V30 18 1 8 10
M  V30 19 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
71

>  <NAME>
2,3,3',4',5,6-Hexachlorobiphenyl

>  <Molecular Formula>
C12H4Cl6

>  <Monoisotopic Mass>
357.844412

>  <SMILES>
ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

>  <InChI>
InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <InChIKey>
ZAGRQXMWMRUYRB-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.9548

>  <cLogS>
-8.118

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <QSAR_READY_SMILES>
ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H4Cl6/c13-6-2-1-5(3-7(6)14)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <DTXSID>
DTXSID8074233

>  <DTXCID>
DTXCID3047683

>  <CASRN>
74472-44-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.77E-12

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
78162.8

>  <BOILING_POINT_DEGC_TEST_PRED>
397.838

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
9.14E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.605

>  <DEVTOX_TEST_PRED>
0.452

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.53E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
187.246

>  <MELTING_POINT_DEGC_TEST_PRED>
118.124

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.012

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000065013

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
120.22

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.30E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.65E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.53E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.61E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
463303

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
16.2179

>  <BOILING_POINT_DEGC_OPERA_PRED>
359.141

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.65E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
403.225

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.7986

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
800461

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.20947

>  <MELTING_POINT_DEGC_OPERA_PRED>
95.4546

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.58E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.12E-09

$$$$
2,3,3',4',5,5',6-Heptachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 C -1.732 -0.4999 0.0 0
M  V30 6 C -0.866 1.0 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C 0.0 1.4999 0.0 0
M  V30 12 C -1.732 1.5 0.0 0
M  V30 13 Cl -2.598 -1.9999 0.0 0
M  V30 14 C 0.0 2.4999 0.0 0
M  V30 15 C -1.732 2.5 0.0 0
M  V30 16 Cl 0.866 2.9999 0.0 0
M  V30 17 C -0.866 3.0 0.0 0
M  V30 18 Cl -2.598 3.0 0.0 0
M  V30 19 Cl -0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 8 10
M  V30 20 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
72

>  <NAME>
2,3,3',4',5,5',6-Heptachlorobiphenyl

>  <Molecular Formula>
C12H3Cl7

>  <Monoisotopic Mass>
391.805439

>  <SMILES>
ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

>  <InChI>
InChI=1S/C12H3Cl7/c13-5-1-4(2-6(14)10(5)17)9-11(18)7(15)3-8(16)12(9)19/h1-3H

>  <InChIKey>
SSTJUBQGYXNFFP-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
7.5608

>  <cLogS>
-8.854

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H3Cl7/c13-5-1-4(2-6(14)10(5)17)9-11(18)7(15)3-8(16)12(9)19/h1-3H

>  <QSAR_READY_SMILES>
ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H3Cl7/c13-5-1-4(2-6(14)10(5)17)9-11(18)7(15)3-8(16)12(9)19/h1-3H

>  <DTXSID>
DTXSID30867845

>  <DTXCID>
DTXCID20815996

>  <CASRN>
69782-91-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.21E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
139316

>  <BOILING_POINT_DEGC_TEST_PRED>
427.909

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.50E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.756

>  <DEVTOX_TEST_PRED>
0.43

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.04E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
193.22

>  <MELTING_POINT_DEGC_TEST_PRED>
132.497

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.006

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
2.16E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
116.383

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.96E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.38E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.22E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.80E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
450719

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
37.5938

>  <BOILING_POINT_DEGC_OPERA_PRED>
403.963

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.80E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
311.243

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.93723

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
872925

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.55255

>  <MELTING_POINT_DEGC_OPERA_PRED>
122.61

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.89E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.44E-09

$$$$
cis-Prallethrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7629 0.3478 0.0 0
M  V30 2 C 6.2711 0.5046 0.0 0
M  V30 3 C 5.5211 1.8036 0.0 0
M  V30 4 C 5.2674 -0.6101 0.0 0
M  V30 5 C 4.0539 1.4917 0.0 0
M  V30 6 C 6.1312 3.1739 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 2.9391 2.4954 0.0 0
M  V30 9 C 5.2495 4.3875 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 4.3678 5.601 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 O 1.299 1.5 0.0 0
M  V30 14 C 0.0 -0.75 0.0 0
M  V30 15 C -1.5 -0.75 0.0 0
M  V30 16 C -0.75 -2.049 0.0 0
M  V30 17 C -2.2499 0.549 0.0 0
M  V30 18 C -2.9999 -0.75 0.0 0
M  V30 19 C -0.75 -3.549 0.0 0
M  V30 20 C -2.049 -4.299 0.0 0
M  V30 21 C -3.348 -3.549 0.0 0
M  V30 22 C -2.049 -5.799 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 3 9 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 5 7
M  V30 23 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
73

>  <NAME>
cis-Prallethrin

>  <Molecular Formula>
C19H24O3

>  <Monoisotopic Mass>
300.172545

>  <SMILES>
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C

>  <InChI>
InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3

>  <InChIKey>
SMKRKQBMYOFFMU-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.7656

>  <cLogS>
-3.606

>  <Druglikeness>
-0.48597

>  <NP-class probability>
0.32

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C

>  <MS_READY_InChI>
InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3

>  <QSAR_READY_SMILES>
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC#C)=C2C)C1(C)C

>  <QSAR_READY_InChI>
InChI=1S/C19H24O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h1,9,14,16-17H,8,10H2,2-6H3

>  <DTXSID>
DTXSID0032572

>  <DTXCID>
DTXCID10196509

>  <CASRN>
23031-36-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.82E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
317.889

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
1.046

>  <DEVTOX_TEST_PRED>
0.741

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.31E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
166.305

>  <MELTING_POINT_DEGC_TEST_PRED>
88.487

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00647143

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
37.58

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.59E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.65E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.82E-10

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
28.1497

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.34736

>  <BOILING_POINT_DEGC_OPERA_PRED>
342.916

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000013277

>  <OPERA_KM_DAYS_OPERA_PRED>
0.255998

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.89748

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
744.018

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.48975

>  <MELTING_POINT_DEGC_OPERA_PRED>
67.3809

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.55E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.66E-05

$$$$
cis-Resmethrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 2.598 -0.75 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0 CFG=2
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 4.6471 2.799 0.0 0
M  V30 7 C 3.1471 2.799 0.0 0 CFG=2
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C 6.147 2.799 0.0 0
M  V30 10 C 5.397 4.098 0.0 0
M  V30 11 C 1.848 3.549 0.0 0
M  V30 12 C -1.3703 -0.1398 0.0 0
M  V30 13 C -0.1567 -2.2417 0.0 0
M  V30 14 C 1.848 5.049 0.0 0
M  V30 15 O -2.374 -1.2546 0.0 0
M  V30 16 C -1.624 -2.5536 0.0 0
M  V30 17 C 3.1471 5.799 0.0 0
M  V30 18 C 0.549 5.799 0.0 0
M  V30 19 C -2.2341 -3.9239 0.0 0
M  V30 20 C -1.3524 -5.1375 0.0 0
M  V30 21 C -1.9625 -6.5078 0.0 0
M  V30 22 C 0.1393 -4.9807 0.0 0
M  V30 23 C -1.0808 -7.7213 0.0 0
M  V30 24 C 1.021 -6.1942 0.0 0
M  V30 25 C 0.4109 -7.5645 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=1
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11 CFG=1
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 6 7
M  V30 26 1 15 16
M  V30 27 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
74

>  <NAME>
cis-Resmethrin

>  <Molecular Formula>
C22H26O3

>  <Monoisotopic Mass>
338.188195

>  <SMILES>
CC(=C[C@@H]1[C@@H](C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C

>  <InChI>
InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20+/m0/s1

>  <InChIKey>
VEMKTZHHVJILDY-WOJBJXKFSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Monoterpenoids

>  <Parent Level 1>
Aromatic monoterpenoids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.0027

>  <cLogS>
-4.752

>  <Druglikeness>
0.26409

>  <NP-class probability>
0.79

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
trans-Resmethrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 2.598 -0.75 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0 CFG=2
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 4.6471 2.799 0.0 0
M  V30 7 C 3.1471 2.799 0.0 0 CFG=1
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C 6.147 2.799 0.0 0
M  V30 10 C 5.397 4.098 0.0 0
M  V30 11 C 1.848 3.549 0.0 0
M  V30 12 C -1.3703 -0.1398 0.0 0
M  V30 13 C -0.1567 -2.2417 0.0 0
M  V30 14 C 1.848 5.049 0.0 0
M  V30 15 O -2.374 -1.2546 0.0 0
M  V30 16 C -1.624 -2.5536 0.0 0
M  V30 17 C 3.1471 5.799 0.0 0
M  V30 18 C 0.549 5.799 0.0 0
M  V30 19 C -2.2341 -3.9239 0.0 0
M  V30 20 C -1.3524 -5.1375 0.0 0
M  V30 21 C -1.9625 -6.5078 0.0 0
M  V30 22 C 0.1393 -4.9807 0.0 0
M  V30 23 C -1.0808 -7.7213 0.0 0
M  V30 24 C 1.021 -6.1942 0.0 0
M  V30 25 C 0.4109 -7.5645 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=1
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11 CFG=3
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 16 19
M  V30 19 1 19 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 6 7
M  V30 26 1 15 16
M  V30 27 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
75

>  <NAME>
trans-Resmethrin

>  <Molecular Formula>
C22H26O3

>  <Monoisotopic Mass>
338.188195

>  <SMILES>
CC(C)=C[C@H]1[C@H](C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C

>  <InChI>
InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3/t19-,20-/m1/s1

>  <InChIKey>
VEMKTZHHVJILDY-VQTJNVASSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Monoterpenoids

>  <Parent Level 1>
Aromatic monoterpenoids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.0027

>  <cLogS>
-4.752

>  <Druglikeness>
0.26409

>  <NP-class probability>
0.79

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)=CC1C(C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C

>  <MS_READY_InChI>
InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3

>  <QSAR_READY_SMILES>
CC(C)=CC1C(C(=O)OCC2=COC(CC3=CC=CC=C3)=C2)C1(C)C

>  <QSAR_READY_InChI>
InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3

>  <DTXSID>
DTXSID4091524

>  <DTXCID>
DTXCID80819930

>  <CASRN>
10453-55-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.20E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
443.609

>  <BOILING_POINT_DEGC_TEST_PRED>
380.147

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.85E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.109

>  <DEVTOX_TEST_PRED>
0.758

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.73E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
203.147

>  <MELTING_POINT_DEGC_TEST_PRED>
48.034

>  <AMES_MUTAGENICITY_TEST_PRED>
0.403

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000859014

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
36.89

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.83E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.17E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.40E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.35E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
499.737

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.34955

>  <BOILING_POINT_DEGC_OPERA_PRED>
362.193

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.25E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
1.12054

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.1921

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
99728

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.13979

>  <MELTING_POINT_DEGC_OPERA_PRED>
44.4208

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.14E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.26E-07

$$$$
cis-Tetramethrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.8783 1.3273 0.0 0
M  V30 2 C 6.5664 -0.1398 0.0 0
M  V30 3 N 5.1961 -0.75 0.0 0
M  V30 4 C 7.5701 -1.2546 0.0 0
M  V30 5 C 5.3529 -2.2417 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 6.8201 -2.5536 0.0 0
M  V30 8 C 9.0701 -1.2546 0.0 0
M  V30 9 O 4.2382 -3.2454 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 7.5701 -3.8526 0.0 0
M  V30 12 C 9.8201 -2.5536 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 C 9.0701 -3.8526 0.0 0
M  V30 15 O 1.299 1.5 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0 CFG=2
M  V30 17 C -1.5 -0.75 0.0 0
M  V30 18 C -0.75 -2.049 0.0 0 CFG=2
M  V30 19 C -2.2499 0.549 0.0 0
M  V30 20 C -2.9999 -0.75 0.0 0
M  V30 21 C -0.75 -3.549 0.0 0
M  V30 22 C -2.049 -4.299 0.0 0
M  V30 23 C -3.348 -3.549 0.0 0
M  V30 24 C -2.049 -5.799 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 16 13 CFG=1
M  V30 16 1 16 17
M  V30 17 1 18 16
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21 CFG=1
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 5 7
M  V30 25 1 12 14
M  V30 26 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
76

>  <NAME>
cis-Tetramethrin

>  <Molecular Formula>
C19H25NO4

>  <Monoisotopic Mass>
331.178359

>  <SMILES>
CC(C)=C[C@@H]1[C@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C

>  <InChI>
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14-,15+/m0/s1

>  <InChIKey>
CXBMCYHAMVGWJQ-HUUCEWRRSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Isoindoles and derivatives

>  <Subclass>
Isoindolines

>  <Parent Level 1>
Isoindolones

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.9536

>  <cLogS>
-3.284

>  <Druglikeness>
-2.6054

>  <NP-class probability>
0.53

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C

>  <MS_READY_InChI>
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3

>  <QSAR_READY_SMILES>
CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C

>  <QSAR_READY_InChI>
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3

>  <DTXSID>
DTXSID1058505

>  <DTXCID>
DTXCID1032272

>  <CASRN>
51348-91-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.94E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
164.816

>  <BOILING_POINT_DEGC_TEST_PRED>
393.976

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.62E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.193

>  <DEVTOX_TEST_PRED>
0.92

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.20E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
219.765

>  <MELTING_POINT_DEGC_TEST_PRED>
85.214

>  <AMES_MUTAGENICITY_TEST_PRED>
0.76

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0150314

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.23E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.71E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.46E-10

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8.81393

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35399

>  <BOILING_POINT_DEGC_OPERA_PRED>
339.127

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.76E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
1.52109

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.5741

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1791.04

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.72729

>  <MELTING_POINT_DEGC_OPERA_PRED>
69.0098

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.03E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.49E-06

$$$$
trans-Tetramethrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.8783 1.3273 0.0 0
M  V30 2 C 6.5664 -0.1398 0.0 0
M  V30 3 N 5.1961 -0.75 0.0 0
M  V30 4 C 7.5701 -1.2546 0.0 0
M  V30 5 C 5.3529 -2.2417 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 C 6.8201 -2.5536 0.0 0
M  V30 8 C 9.0701 -1.2546 0.0 0
M  V30 9 O 4.2382 -3.2454 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 7.5701 -3.8526 0.0 0
M  V30 12 C 9.8201 -2.5536 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 C 9.0701 -3.8526 0.0 0
M  V30 15 O 1.299 1.5 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0 CFG=1
M  V30 17 C -1.5 -0.75 0.0 0
M  V30 18 C -0.75 -2.049 0.0 0 CFG=2
M  V30 19 C -2.2499 0.549 0.0 0
M  V30 20 C -2.9999 -0.75 0.0 0
M  V30 21 C -0.75 -3.549 0.0 0
M  V30 22 C -2.049 -4.299 0.0 0
M  V30 23 C -3.348 -3.549 0.0 0
M  V30 24 C -2.049 -5.799 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 13 15
M  V30 15 1 16 13 CFG=3
M  V30 16 1 16 17
M  V30 17 1 18 16
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 1 18 21 CFG=1
M  V30 21 2 21 22
M  V30 22 1 22 23
M  V30 23 1 22 24
M  V30 24 1 5 7
M  V30 25 1 12 14
M  V30 26 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
77

>  <NAME>
trans-Tetramethrin

>  <Molecular Formula>
C19H25NO4

>  <Monoisotopic Mass>
331.178359

>  <SMILES>
CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C

>  <InChI>
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3/t14-,15-/m0/s1

>  <InChIKey>
CXBMCYHAMVGWJQ-CABCVRRESA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Isoindoles and derivatives

>  <Subclass>
Isoindolines

>  <Parent Level 1>
Isoindolones

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.9536

>  <cLogS>
-3.284

>  <Druglikeness>
-2.6054

>  <NP-class probability>
0.53

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C

>  <MS_READY_InChI>
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3

>  <QSAR_READY_SMILES>
CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C

>  <QSAR_READY_InChI>
InChI=1S/C19H25NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,14-15H,5-8,10H2,1-4H3

>  <DTXSID>
DTXSID4058289

>  <DTXCID>
DTXCID1032274

>  <CASRN>
1166-46-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.25E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
164.816

>  <BOILING_POINT_DEGC_TEST_PRED>
393.976

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.62E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.193

>  <DEVTOX_TEST_PRED>
0.92

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.20E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
219.765

>  <MELTING_POINT_DEGC_TEST_PRED>
85.214

>  <AMES_MUTAGENICITY_TEST_PRED>
0.76

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0150314

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.23E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.71E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.46E-10

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8.81393

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35399

>  <BOILING_POINT_DEGC_OPERA_PRED>
339.127

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.76E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
1.52109

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.5741

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1791.04

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.72729

>  <MELTING_POINT_DEGC_OPERA_PRED>
69.0098

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.03E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.49E-06

$$$$
Bifenthrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.348 -3.549 0.0 0
M  V30 2 C 4.6471 -4.299 0.0 0
M  V30 3 C 5.9461 -3.549 0.0 0
M  V30 4 C 4.6471 -5.799 0.0 0
M  V30 5 C 5.9461 -2.049 0.0 0 CFG=2
M  V30 6 F 3.1471 -5.799 0.0 0
M  V30 7 F 4.6471 -7.299 0.0 0
M  V30 8 F 6.1471 -5.799 0.0 0
M  V30 9 C 6.6961 -0.75 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 11 C 8.1961 -0.75 0.0 0
M  V30 12 C 7.4461 0.549 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 3.8971 1.5 0.0 0
M  V30 15 O 2.598 -0.75 0.0 0
M  V30 16 C 1.299 0.0 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 C -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.25 0.0 0
M  V30 20 C -2.598 -0.75 0.0 0
M  V30 21 C -1.299 1.5 0.0 0
M  V30 22 C -1.299 -3.0 0.0 0
M  V30 23 C -3.8971 0.0 0.0 0
M  V30 24 C -2.598 -2.25 0.0 0
M  V30 25 C -3.8971 1.5 0.0 0
M  V30 26 C -5.1961 -0.75 0.0 0
M  V30 27 C -5.1961 2.25 0.0 0
M  V30 28 C -6.4951 0.0 0.0 0
M  V30 29 C -6.4951 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 10 5
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13 CFG=1
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 2 20 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 9 10
M  V30 30 1 22 24
M  V30 31 1 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
78

>  <NAME>
Bifenthrin

>  <Molecular Formula>
C23H22O2ClF3

>  <Monoisotopic Mass>
422.126041

>  <SMILES>
CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1

>  <InChI>
InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/t18-,20+/m0/s1

>  <InChIKey>
OMFRMAHOUUJSGP-IRHGGOMRSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Biphenyls and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
6.3407

>  <cLogS>
-7.096

>  <Druglikeness>
-7.1197

>  <NP-class probability>
0.27

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=C(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)C=CC=C1C1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3

>  <QSAR_READY_SMILES>
CC1=C(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)C=CC=C1C1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3

>  <DTXSID>
DTXSID20891316

>  <DTXCID>
DTXCID001477606

>  <CASRN>
439680-76-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.32E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
4990.65

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54377

>  <BOILING_POINT_DEGC_OPERA_PRED>
370.919

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.85E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
3.64746

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.4688

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
223091

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.18611

>  <MELTING_POINT_DEGC_OPERA_PRED>
68.9916

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.79E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
5.06E-08

$$$$
Fenpropathrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O -2.598 -2.25 0.0 0
M  V30 2 C -2.598 -0.75 0.0 0
M  V30 3 O -1.299 0.0 0.0 0
M  V30 4 C -3.8971 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0 CFG=2
M  V30 6 C -4.6471 1.299 0.0 0
M  V30 7 C -5.3971 0.0 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0
M  V30 10 C -3.8971 2.598 0.0 0
M  V30 11 C -5.3971 2.598 0.0 0
M  V30 12 C -6.8971 0.0 0.0 0
M  V30 13 C -6.1471 -1.299 0.0 0
M  V30 14 N 2.598 0.75 0.0 0
M  V30 15 C -1.299 -3.0 0.0 0
M  V30 16 C 1.299 -3.0 0.0 0
M  V30 17 C -1.299 -4.5 0.0 0
M  V30 18 C 1.299 -4.5 0.0 0
M  V30 19 O -2.598 -5.25 0.0 0
M  V30 20 C 0.0 -5.25 0.0 0
M  V30 21 C -2.598 -6.75 0.0 0
M  V30 22 C -3.8971 -7.5 0.0 0
M  V30 23 C -1.299 -7.5 0.0 0
M  V30 24 C -3.8971 -9.0 0.0 0
M  V30 25 C -1.299 -9.0 0.0 0
M  V30 26 C -2.598 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=3
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 3 8 14
M  V30 14 2 9 15
M  V30 15 1 9 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 6 7
M  V30 27 1 18 20
M  V30 28 1 25 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
79

>  <NAME>
Fenpropathrin

>  <Molecular Formula>
C22H23NO3

>  <Monoisotopic Mass>
349.167794

>  <SMILES>
CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

>  <InChI>
InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3/t18-/m1/s1

>  <InChIKey>
XQUXKZZNEFRCAW-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylethers

>  <Parent Level 1>
Diphenylethers

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.9945

>  <cLogS>
-5.616

>  <Druglikeness>
-11.126

>  <NP-class probability>
0.26

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

>  <MS_READY_InChI>
InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3/t18-/m1/s1

>  <QSAR_READY_SMILES>
CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

>  <QSAR_READY_InChI>
InChI=1S/C22H23NO3/c1-21(2)19(22(21,3)4)20(24)26-18(14-23)15-9-8-12-17(13-15)25-16-10-6-5-7-11-16/h5-13,18-19H,1-4H3/t18-/m1/s1

>  <DTXSID>
DTXSID0024002

>  <DTXCID>
DTXCID204002

>  <CASRN>
39515-41-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.14E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
744.732

>  <BOILING_POINT_DEGC_TEST_PRED>
414.903

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.66E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.135

>  <DEVTOX_TEST_PRED>
0.825

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.67E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
222.966

>  <MELTING_POINT_DEGC_TEST_PRED>
72.222

>  <AMES_MUTAGENICITY_TEST_PRED>
0.248

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000474242

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000012106

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.10E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.28E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.49E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
217.706

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.5427

>  <BOILING_POINT_DEGC_OPERA_PRED>
370.489

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.07E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
1.29438

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.4579

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
17263.6

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.69778

>  <MELTING_POINT_DEGC_OPERA_PRED>
47.0761

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.45E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.12E-07

$$$$
cis-Phenothrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 2.598 -0.75 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0 CFG=1
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 4.6471 2.799 0.0 0
M  V30 7 C 3.1471 2.799 0.0 0 CFG=1
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C 6.147 2.799 0.0 0
M  V30 10 C 5.397 4.098 0.0 0
M  V30 11 C 1.848 3.549 0.0 0
M  V30 12 C -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.25 0.0 0
M  V30 14 C 1.848 5.049 0.0 0
M  V30 15 C -2.598 -0.75 0.0 0
M  V30 16 C -1.299 -3.0 0.0 0
M  V30 17 C 3.1471 5.799 0.0 0
M  V30 18 C 0.549 5.799 0.0 0
M  V30 19 O -3.8971 0.0 0.0 0
M  V30 20 C -2.598 -2.25 0.0 0
M  V30 21 C -5.1961 -0.75 0.0 0
M  V30 22 C -6.4952 0.0 0.0 0
M  V30 23 C -5.1961 -2.25 0.0 0
M  V30 24 C -7.7942 -0.75 0.0 0
M  V30 25 C -6.4952 -3.0 0.0 0
M  V30 26 C -7.7942 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=3
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11 CFG=3
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 19 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 6 7
M  V30 27 1 16 20
M  V30 28 1 25 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
80

>  <NAME>
cis-Phenothrin

>  <Molecular Formula>
C23H26O3

>  <Monoisotopic Mass>
350.188195

>  <SMILES>
CC(C)=C[C@H]1[C@@H](C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

>  <InChI>
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3/t20-,21+/m1/s1

>  <InChIKey>
SBNFWQZLDJGRLK-SFTDATJTSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.3937

>  <cLogS>
-5.656

>  <Druglikeness>
-0.023795

>  <NP-class probability>
0.93

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

>  <MS_READY_InChI>
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3

>  <QSAR_READY_SMILES>
CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

>  <QSAR_READY_InChI>
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3

>  <DTXSID>
DTXSID30274050

>  <DTXCID>
DTXCID30225729

>  <CASRN>
51186-88-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.57E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
685.488

>  <BOILING_POINT_DEGC_TEST_PRED>
404.99

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.41E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.101

>  <DEVTOX_TEST_PRED>
0.77

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.90E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
194.866

>  <MELTING_POINT_DEGC_TEST_PRED>
49.042

>  <AMES_MUTAGENICITY_TEST_PRED>
0.578

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00164816

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
132.628

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.91E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.03E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.81E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.39E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
638.501

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35011

>  <BOILING_POINT_DEGC_OPERA_PRED>
350.152

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.85E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
2.67969

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.1296

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
95097.7

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.01219

>  <MELTING_POINT_DEGC_OPERA_PRED>
61.3863

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.43E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.33E-07

$$$$
trans-Phenothrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 O 2.598 -0.75 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 4.6471 2.799 0.0 0
M  V30 7 C 3.1471 2.799 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 C 6.147 2.799 0.0 0
M  V30 10 C 5.397 4.098 0.0 0
M  V30 11 C 1.848 3.549 0.0 0
M  V30 12 C -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.25 0.0 0
M  V30 14 C 1.848 5.049 0.0 0
M  V30 15 C -2.598 -0.75 0.0 0
M  V30 16 C -1.299 -3.0 0.0 0
M  V30 17 C 3.1471 5.799 0.0 0
M  V30 18 C 0.549 5.799 0.0 0
M  V30 19 O -3.8971 0.0 0.0 0
M  V30 20 C -2.598 -2.25 0.0 0
M  V30 21 C -5.1961 -0.75 0.0 0
M  V30 22 C -6.4952 0.0 0.0 0
M  V30 23 C -5.1961 -2.25 0.0 0
M  V30 24 C -7.7942 -0.75 0.0 0
M  V30 25 C -6.4952 -3.0 0.0 0
M  V30 26 C -7.7942 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 2 15 20
M  V30 20 1 19 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 6 7
M  V30 27 1 16 20
M  V30 28 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
81

>  <NAME>
trans-Phenothrin

>  <Molecular Formula>
C23H26O3

>  <Monoisotopic Mass>
350.188195

>  <SMILES>
CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

>  <InChI>
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3

>  <InChIKey>
SBNFWQZLDJGRLK-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.3937

>  <cLogS>
-5.656

>  <Druglikeness>
-0.023795

>  <NP-class probability>
0.93

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

>  <MS_READY_InChI>
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3

>  <QSAR_READY_SMILES>
CC(C)=CC1C(C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

>  <QSAR_READY_InChI>
InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3

>  <DTXSID>
DTXSID7032688

>  <DTXCID>
DTXCID00196513

>  <CASRN>
26002-80-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.62E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
685.488

>  <BOILING_POINT_DEGC_TEST_PRED>
404.99

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.29E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.101

>  <DEVTOX_TEST_PRED>
0.77

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.90E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
194.866

>  <MELTING_POINT_DEGC_TEST_PRED>
49.042

>  <AMES_MUTAGENICITY_TEST_PRED>
0.411

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00164816

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
132.628

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.91E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.03E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
9.18E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.39E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
638.501

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35011

>  <BOILING_POINT_DEGC_OPERA_PRED>
350.152

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.85E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
2.67969

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.1296

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
95097.7

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.01219

>  <MELTING_POINT_DEGC_OPERA_PRED>
61.3863

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.43E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.33E-07

$$$$
cis-Cyphenothrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.3971 0.0 0.0 0
M  V30 2 C 6.6961 -0.75 0.0 0
M  V30 3 O 7.9952 0.0 0.0 0
M  V30 4 C 6.6961 -2.25 0.0 0
M  V30 5 C 7.9952 1.5 0.0 0
M  V30 6 C 5.9461 -3.549 0.0 0
M  V30 7 C 7.4461 -3.549 0.0 0
M  V30 8 C 9.2942 2.25 0.0 0
M  V30 9 C 6.6961 2.25 0.0 0
M  V30 10 C 4.4461 -3.549 0.0 0
M  V30 11 C 5.1961 -4.848 0.0 0
M  V30 12 C 8.7452 -4.299 0.0 0
M  V30 13 N 10.5932 3.0 0.0 0
M  V30 14 C 5.3971 1.5 0.0 0
M  V30 15 C 6.6961 3.75 0.0 0
M  V30 16 C 8.7452 -5.799 0.0 0
M  V30 17 C 4.098 2.25 0.0 0
M  V30 18 C 5.3971 4.5 0.0 0
M  V30 19 C 7.4461 -6.549 0.0 0
M  V30 20 C 10.0442 -6.549 0.0 0
M  V30 21 O 2.799 1.5 0.0 0
M  V30 22 C 4.098 3.75 0.0 0
M  V30 23 C 2.799 0.0 0.0 0
M  V30 24 C 1.5 -0.75 0.0 0
M  V30 25 C 4.098 -0.75 0.0 0
M  V30 26 C 1.5 -2.25 0.0 0
M  V30 27 C 4.098 -2.25 0.0 0
M  V30 28 C 2.799 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 3 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 6 7
M  V30 29 1 18 22
M  V30 30 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
82

>  <NAME>
cis-Cyphenothrin

>  <Molecular Formula>
C24H25NO3

>  <Monoisotopic Mass>
375.183444

>  <SMILES>
CC(C)=CC1C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

>  <InChI>
InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3

>  <InChIKey>
FJDPATXIBIBRIM-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.926

>  <cLogS>
-5.875

>  <Druglikeness>
-5.4585

>  <NP-class probability>
0.64

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)=CC1C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

>  <MS_READY_InChI>
InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3

>  <QSAR_READY_SMILES>
CC(C)=CC1C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C

>  <QSAR_READY_InChI>
InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3

>  <DTXSID>
DTXSID4032536

>  <DTXCID>
DTXCID2012536

>  <CASRN>
39515-40-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.03E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
691.831

>  <BOILING_POINT_DEGC_TEST_PRED>
437.286

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.55E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.136

>  <DEVTOX_TEST_PRED>
0.851

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.17E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
254.268

>  <MELTING_POINT_DEGC_TEST_PRED>
80.857

>  <AMES_MUTAGENICITY_TEST_PRED>
0.061

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00115611

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.10E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.68E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.65E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.13E-10

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
387.521

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35066

>  <BOILING_POINT_DEGC_OPERA_PRED>
392.332

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.15E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
2.98012

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7669

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
66586.3

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.94645

>  <MELTING_POINT_DEGC_OPERA_PRED>
61.8039

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.05E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.70E-08

$$$$
trans-Cyphenothrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.3971 0.0 0.0 0
M  V30 2 C 6.6961 -0.75 0.0 0
M  V30 3 O 7.9952 0.0 0.0 0
M  V30 4 C 6.6961 -2.25 0.0 0 CFG=1
M  V30 5 C 7.9952 1.5 0.0 0
M  V30 6 C 5.9461 -3.549 0.0 0
M  V30 7 C 7.4461 -3.549 0.0 0 CFG=2
M  V30 8 C 9.2942 2.25 0.0 0
M  V30 9 C 6.6961 2.25 0.0 0
M  V30 10 C 4.4461 -3.549 0.0 0
M  V30 11 C 5.1961 -4.848 0.0 0
M  V30 12 C 8.7452 -4.299 0.0 0
M  V30 13 N 10.5932 3.0 0.0 0
M  V30 14 C 5.3971 1.5 0.0 0
M  V30 15 C 6.6961 3.75 0.0 0
M  V30 16 C 8.7452 -5.799 0.0 0
M  V30 17 C 4.098 2.25 0.0 0
M  V30 18 C 5.3971 4.5 0.0 0
M  V30 19 C 7.4461 -6.549 0.0 0
M  V30 20 C 10.0442 -6.549 0.0 0
M  V30 21 O 2.799 1.5 0.0 0
M  V30 22 C 4.098 3.75 0.0 0
M  V30 23 C 2.799 0.0 0.0 0
M  V30 24 C 1.5 -0.75 0.0 0
M  V30 25 C 4.098 -0.75 0.0 0
M  V30 26 C 1.5 -2.25 0.0 0
M  V30 27 C 4.098 -2.25 0.0 0
M  V30 28 C 2.799 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=3
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 7 4
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12 CFG=1
M  V30 12 3 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 2 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 17 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 6 7
M  V30 29 1 18 22
M  V30 30 1 27 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
83

>  <NAME>
trans-Cyphenothrin

>  <Molecular Formula>
C24H25NO3

>  <Monoisotopic Mass>
375.183444

>  <SMILES>
CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C

>  <InChI>
InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3/t20-,21?,22-/m0/s1

>  <InChIKey>
FJDPATXIBIBRIM-QFMSAKRMSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.926

>  <cLogS>
-5.875

>  <Druglikeness>
-5.4585

>  <NP-class probability>
0.64

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
Flucythrinate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 33 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 3.4641 5.5 0.0 0
M  V30 2 C 3.4641 4.5 0.0 0
M  V30 3 F 4.3301 4.0 0.0 0
M  V30 4 O 2.598 4.0 0.0 0
M  V30 5 C 2.598 3.0 0.0 0
M  V30 6 C 1.732 2.5 0.0 0
M  V30 7 C 3.4641 2.5 0.0 0
M  V30 8 C 1.732 1.5 0.0 0
M  V30 9 C 3.4641 1.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 3.4641 -0.5 0.0 0
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 O 0.866 0.0 0.0 0
M  V30 16 C 4.3301 0.0 0.0 0
M  V30 17 C 3.4641 -1.5 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C -0.866 0.0 0.0 0
M  V30 20 C 0.0 -1.4999 0.0 0
M  V30 21 N -1.732 0.5 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C 0.866 -1.9999 0.0 0
M  V30 24 C -0.866 -2.9999 0.0 0
M  V30 25 C 0.866 -3.0 0.0 0
M  V30 26 O -1.732 -3.4999 0.0 0
M  V30 27 C 0.0 -3.4999 0.0 0
M  V30 28 C -1.732 -4.4999 0.0 0
M  V30 29 C -2.598 -4.9999 0.0 0
M  V30 30 C -0.866 -4.9999 0.0 0
M  V30 31 C -2.598 -5.9999 0.0 0
M  V30 32 C -0.866 -6.0 0.0 0
M  V30 33 C -1.732 -6.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 3 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 24 26
M  V30 26 2 24 27
M  V30 27 1 26 28
M  V30 28 2 28 29
M  V30 29 1 28 30
M  V30 30 1 29 31
M  V30 31 2 30 32
M  V30 32 2 31 33
M  V30 33 1 9 10
M  V30 34 1 25 27
M  V30 35 1 32 33
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
84

>  <NAME>
Flucythrinate

>  <Molecular Formula>
C26H23NO4F2

>  <Monoisotopic Mass>
451.159515

>  <SMILES>
CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3

>  <InChI>
InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3

>  <InChIKey>
GBIHOLCMZGAKNG-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.1863

>  <cLogS>
-6.981

>  <Druglikeness>
-8.752

>  <NP-class probability>
0.26

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
cis-Fenvalerate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 4.0 0.0 0
M  V30 2 C 2.598 3.0 0.0 0
M  V30 3 C 1.732 2.5 0.0 0
M  V30 4 C 3.4641 2.5 0.0 0
M  V30 5 C 1.732 1.4999 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0 CFG=1
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0 CFG=2
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 N -1.732 0.5 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C 0.866 -1.9999 0.0 0
M  V30 21 C -0.866 -2.9999 0.0 0
M  V30 22 C 0.866 -3.0 0.0 0
M  V30 23 O -1.732 -3.4999 0.0 0
M  V30 24 C 0.0 -3.4999 0.0 0
M  V30 25 C -1.732 -4.4999 0.0 0
M  V30 26 C -2.598 -4.9999 0.0 0
M  V30 27 C -0.866 -4.9999 0.0 0
M  V30 28 C -2.598 -5.9999 0.0 0
M  V30 29 C -0.866 -6.0 0.0 0
M  V30 30 C -1.732 -6.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 8 7 CFG=3
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 15 12 CFG=1
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 3 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 2 21 24
M  V30 24 1 23 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 2 28 30
M  V30 30 1 6 7
M  V30 31 1 22 24
M  V30 32 1 29 30
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 8 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
85

>  <NAME>
cis-Fenvalerate

>  <Molecular Formula>
C25H22NO3Cl

>  <Monoisotopic Mass>
419.128821

>  <SMILES>
CC(C)[C@H](C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(Cl)C=C1

>  <InChI>
InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3/t23-,24+/m1/s1

>  <InChIKey>
NYPJDWWKZLNGGM-RPWUZVMVSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.6229

>  <cLogS>
-7.095

>  <Druglikeness>
-5.9255

>  <NP-class probability>
0.67

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3

>  <QSAR_READY_SMILES>
CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3

>  <DTXSID>
DTXSID4032667

>  <DTXCID>
DTXCID2012667

>  <CASRN>
66230-04-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.11E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
240.991

>  <BOILING_POINT_DEGC_TEST_PRED>
456.288

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.08E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.223

>  <DEVTOX_TEST_PRED>
0.75

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.95E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
285.904

>  <MELTING_POINT_DEGC_TEST_PRED>
85.445

>  <AMES_MUTAGENICITY_TEST_PRED>
0.3

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000693426

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
152.593

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
5.97E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.31E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.82E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.50E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
707.188

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54557

>  <BOILING_POINT_DEGC_OPERA_PRED>
434.889

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
8.23E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
4.89496

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6877

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
5415.87

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.1996

>  <MELTING_POINT_DEGC_OPERA_PRED>
52.3713

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.50E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.06E-09

$$$$
trans-Fenvalerate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 4.0 0.0 0
M  V30 2 C 2.598 3.0 0.0 0
M  V30 3 C 1.732 2.5 0.0 0
M  V30 4 C 3.4641 2.5 0.0 0
M  V30 5 C 1.732 1.4999 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 3.4641 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 N -1.732 0.5 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C 0.866 -1.9999 0.0 0
M  V30 21 C -0.866 -2.9999 0.0 0
M  V30 22 C 0.866 -3.0 0.0 0
M  V30 23 O -1.732 -3.4999 0.0 0
M  V30 24 C 0.0 -3.4999 0.0 0
M  V30 25 C -1.732 -4.4999 0.0 0
M  V30 26 C -2.598 -4.9999 0.0 0
M  V30 27 C -0.866 -4.9999 0.0 0
M  V30 28 C -2.598 -5.9999 0.0 0
M  V30 29 C -0.866 -6.0 0.0 0
M  V30 30 C -1.732 -6.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 3 16 18
M  V30 18 2 17 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 21 23
M  V30 23 2 21 24
M  V30 24 1 23 25
M  V30 25 2 25 26
M  V30 26 1 25 27
M  V30 27 1 26 28
M  V30 28 2 27 29
M  V30 29 2 28 30
M  V30 30 1 6 7
M  V30 31 1 22 24
M  V30 32 1 29 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
86

>  <NAME>
trans-Fenvalerate

>  <Molecular Formula>
C25H22NO3Cl

>  <Monoisotopic Mass>
419.128821

>  <SMILES>
CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(Cl)C=C1

>  <InChI>
InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3

>  <InChIKey>
NYPJDWWKZLNGGM-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.6229

>  <cLogS>
-7.095

>  <Druglikeness>
-5.9255

>  <NP-class probability>
0.67

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3

>  <QSAR_READY_SMILES>
CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C25H22ClNO3/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21/h3-15,17,23-24H,1-2H3

>  <DTXSID>
DTXSID101017940

>  <DTXCID>
DTXCID30621

>  <CASRN>
51630-58-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.80E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
295.121

>  <BOILING_POINT_DEGC_TEST_PRED>
456.288

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.14E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.223

>  <DEVTOX_TEST_PRED>
0.75

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.61E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
285.904

>  <MELTING_POINT_DEGC_TEST_PRED>
89.278

>  <AMES_MUTAGENICITY_TEST_PRED>
0.3

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000909913

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
152.593

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
5.97E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.31E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
6.79E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.50E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
707.188

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54557

>  <BOILING_POINT_DEGC_OPERA_PRED>
434.889

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
8.23E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
4.89496

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6877

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
5415.87

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.1996

>  <MELTING_POINT_DEGC_OPERA_PRED>
52.3713

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.50E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.06E-09

$$$$
Deltamethrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 Br 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0 CFG=2
M  V30 6 C -1.5 -0.75 0.0 0
M  V30 7 C -0.75 -2.049 0.0 0 CFG=2
M  V30 8 C -2.2499 0.549 0.0 0
M  V30 9 C -2.9999 -0.75 0.0 0
M  V30 10 C -0.75 -3.549 0.0 0
M  V30 11 O 0.549 -4.299 0.0 0
M  V30 12 O -2.049 -4.299 0.0 0
M  V30 13 C -2.049 -5.799 0.0 0 CFG=2
M  V30 14 C -3.348 -6.549 0.0 0
M  V30 15 C -0.75 -6.549 0.0 0
M  V30 16 N -4.6471 -7.299 0.0 0
M  V30 17 C -0.75 -8.049 0.0 0
M  V30 18 C 0.549 -5.799 0.0 0
M  V30 19 C 0.549 -8.799 0.0 0
M  V30 20 C 1.848 -6.549 0.0 0
M  V30 21 O 0.549 -10.299 0.0 0
M  V30 22 C 1.848 -8.049 0.0 0
M  V30 23 C 1.848 -11.049 0.0 0
M  V30 24 C 1.848 -12.549 0.0 0
M  V30 25 C 3.1471 -10.299 0.0 0
M  V30 26 C 3.1471 -13.299 0.0 0
M  V30 27 C 4.4461 -11.049 0.0 0
M  V30 28 C 4.4461 -12.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 5 4 CFG=1
M  V30 5 1 5 6
M  V30 6 1 7 5
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10 CFG=1
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 13 12 CFG=1
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 3 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 6 7
M  V30 29 1 20 22
M  V30 30 1 27 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 7 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
87

>  <NAME>
Deltamethrin

>  <Molecular Formula>
C22H19NO3Br2

>  <Monoisotopic Mass>
502.973166

>  <SMILES>
CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

>  <InChI>
InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20+/m0/s1

>  <InChIKey>
OWZREIFADZCYQD-NSHGMRRFSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.6032

>  <cLogS>
-6.972

>  <Druglikeness>
-9.445

>  <NP-class probability>
0.82

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

>  <MS_READY_InChI>
InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3

>  <QSAR_READY_SMILES>
CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

>  <QSAR_READY_InChI>
InChI=1S/C22H19Br2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3

>  <DTXSID>
DTXSID8020381

>  <DTXCID>
DTXCID20381

>  <CASRN>
52918-63-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.39E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
192.752

>  <BOILING_POINT_DEGC_TEST_PRED>
466.968

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.97E-10

>  <DENSITY_G/CM^3_TEST_PRED>
1.897

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.90E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
268.121

>  <MELTING_POINT_DEGC_TEST_PRED>
98.189

>  <AMES_MUTAGENICITY_TEST_PRED>
0.031

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000086896

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.64E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.56E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.42E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
323.804

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35386

>  <BOILING_POINT_DEGC_OPERA_PRED>
430.074

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.87E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
3.23366

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6883

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
62323.3

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.20043

>  <MELTING_POINT_DEGC_OPERA_PRED>
99.9373

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.49E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.86E-09

$$$$
Chlorpyrifos oxon
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 1.0 0.0 0
M  V30 2 C 5.1961 1.5 0.0 0
M  V30 3 N 4.3301 1.0 0.0 0
M  V30 4 C 5.1961 2.5 0.0 0
M  V30 5 C 3.4641 1.5 0.0 0
M  V30 6 Cl 6.0621 3.0 0.0 0
M  V30 7 C 4.3301 3.0 0.0 0
M  V30 8 O 2.598 1.0 0.0 0
M  V30 9 C 3.4641 2.5 0.0 0
M  V30 10 P 2.598 0.0 0.0 0
M  V30 11 Cl 2.598 3.0 0.0 0
M  V30 12 O 2.598 -1.0 0.0 0
M  V30 13 O 3.4641 -0.5 0.0 0
M  V30 14 O 1.732 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
88

>  <NAME>
Chlorpyrifos oxon

>  <Molecular Formula>
C9H11NO4Cl3P

>  <Monoisotopic Mass>
332.949127

>  <SMILES>
CCOP(=O)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl

>  <InChI>
InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

>  <InChIKey>
OTMOUPHCTWPNSL-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Pyridines and derivatives

>  <Subclass>
Halopyridines

>  <Parent Level 1>
Polyhalopyridines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.0268

>  <cLogS>
-3.621

>  <Druglikeness>
-21.035

>  <NP-class probability>
0.14

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCOP(=O)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl

>  <MS_READY_InChI>
InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

>  <QSAR_READY_SMILES>
CCOP(=O)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C9H11Cl3NO4P/c1-3-15-18(14,16-4-2)17-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

>  <DTXSID>
DTXSID1038666

>  <DTXCID>
DTXCID9018666

>  <CASRN>
5598-15-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.76E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
109.144

>  <BOILING_POINT_DEGC_TEST_PRED>
333.938

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.28E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.477

>  <DEVTOX_TEST_PRED>
0.821

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.60E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
189.33

>  <MELTING_POINT_DEGC_TEST_PRED>
49.574

>  <AMES_MUTAGENICITY_TEST_PRED>
0.496

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00157036

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000157036

>  <VISCOSITY_CP_CP_TEST_PRED>
17.378

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.40E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000210378

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.48E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
45.793

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.13837

>  <BOILING_POINT_DEGC_OPERA_PRED>
338.697

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.74E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.352682

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.46095

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
688.667

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.19947

>  <MELTING_POINT_DEGC_OPERA_PRED>
55.5681

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000012805

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000226021

$$$$
lambda-Cyhalothrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 31 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 2.598 -2.25 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 C 1.299 0.0 0.0 0
M  V30 4 C 3.8971 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0 CFG=2
M  V30 6 F 4.6471 -1.299 0.0 0
M  V30 7 F 5.1961 0.75 0.0 0
M  V30 8 F 3.1471 1.299 0.0 0
M  V30 9 C -1.5 -0.75 0.0 0
M  V30 10 C -0.75 -2.049 0.0 0 CFG=2
M  V30 11 C -2.2499 0.549 0.0 0
M  V30 12 C -2.9999 -0.75 0.0 0
M  V30 13 C -0.75 -3.549 0.0 0
M  V30 14 O 0.549 -4.299 0.0 0
M  V30 15 O -2.049 -4.299 0.0 0
M  V30 16 C -2.049 -5.799 0.0 0 CFG=2
M  V30 17 C -3.348 -6.549 0.0 0
M  V30 18 C -0.75 -6.549 0.0 0
M  V30 19 N -4.6471 -7.299 0.0 0
M  V30 20 C -0.75 -8.049 0.0 0
M  V30 21 C 0.549 -5.799 0.0 0
M  V30 22 C 0.549 -8.799 0.0 0
M  V30 23 C 1.848 -6.549 0.0 0
M  V30 24 O 0.549 -10.299 0.0 0
M  V30 25 C 1.848 -8.049 0.0 0
M  V30 26 C 1.848 -11.049 0.0 0
M  V30 27 C 1.848 -12.549 0.0 0
M  V30 28 C 3.1471 -10.299 0.0 0
M  V30 29 C 3.1471 -13.299 0.0 0
M  V30 30 C 4.4461 -11.049 0.0 0
M  V30 31 C 4.4461 -12.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 10 5
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13 CFG=1
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 16 15 CFG=1
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 3 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 1 22 24
M  V30 24 2 22 25
M  V30 25 1 24 26
M  V30 26 2 26 27
M  V30 27 1 26 28
M  V30 28 1 27 29
M  V30 29 2 28 30
M  V30 30 2 29 31
M  V30 31 1 9 10
M  V30 32 1 23 25
M  V30 33 1 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 10 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
89

>  <NAME>
lambda-Cyhalothrin

>  <Molecular Formula>
C23H19NO3ClF3

>  <Monoisotopic Mass>
449.100555

>  <SMILES>
CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

>  <InChI>
InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20+/m0/s1

>  <InChIKey>
ZXQYGBMAQZUVMI-GCMPRSNUSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.2655

>  <cLogS>
-7.182

>  <Druglikeness>
-12.548

>  <NP-class probability>
0.94

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

>  <MS_READY_InChI>
InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3

>  <QSAR_READY_SMILES>
CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

>  <QSAR_READY_InChI>
InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3

>  <DTXSID>
DTXSID1034501

>  <DTXCID>
DTXCID5012559

>  <CASRN>
76703-62-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.91E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
342.768

>  <BOILING_POINT_DEGC_TEST_PRED>
431.019

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.74E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.347

>  <DEVTOX_TEST_PRED>
0.956

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.27E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
268.133

>  <MELTING_POINT_DEGC_TEST_PRED>
66.094

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.114

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000820352

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.10E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.10E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.40E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
133.562

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54485

>  <BOILING_POINT_DEGC_OPERA_PRED>
422.641

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.12E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
9.66227

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6907

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
181452

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.7988

>  <MELTING_POINT_DEGC_OPERA_PRED>
49.3639

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.50E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.20E-09

$$$$
Tefluthrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.348 -3.549 0.0 0
M  V30 2 C 4.6471 -4.299 0.0 0
M  V30 3 C 5.9461 -3.549 0.0 0
M  V30 4 C 4.6471 -5.799 0.0 0
M  V30 5 C 5.9461 -2.049 0.0 0
M  V30 6 F 3.1471 -5.799 0.0 0
M  V30 7 F 4.6471 -7.299 0.0 0
M  V30 8 F 6.1471 -5.799 0.0 0
M  V30 9 C 6.6961 -0.75 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 C 8.1961 -0.75 0.0 0
M  V30 12 C 7.4461 0.549 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 O 3.8971 1.5 0.0 0
M  V30 15 O 2.598 -0.75 0.0 0
M  V30 16 C 1.299 0.0 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 18 C -1.299 0.0 0.0 0
M  V30 19 C 0.0 -2.25 0.0 0
M  V30 20 F -1.299 1.5 0.0 0
M  V30 21 C -2.598 -0.75 0.0 0
M  V30 22 F 1.299 -3.0 0.0 0
M  V30 23 C -1.299 -3.0 0.0 0
M  V30 24 F -3.8971 0.0 0.0 0
M  V30 25 C -2.598 -2.25 0.0 0
M  V30 26 F -1.299 -4.5 0.0 0
M  V30 27 C -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 2 19 23
M  V30 23 1 21 24
M  V30 24 2 21 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 1 9 10
M  V30 28 1 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
90

>  <NAME>
Tefluthrin

>  <Molecular Formula>
C17H14O2ClF7

>  <Monoisotopic Mass>
418.057053

>  <SMILES>
CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F

>  <InChI>
InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3

>  <InChIKey>
ZFHGXWPMULPQSE-WTKPLQERSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzyloxycarbonyls

>  <Parent Level 1>
Benzyloxycarbonyls

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.0847

>  <cLogS>
-6.266

>  <Druglikeness>
-7.1197

>  <NP-class probability>
0.16

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=C(F)C(F)=C(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)C(F)=C1F

>  <MS_READY_InChI>
InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3

>  <QSAR_READY_SMILES>
CC1=C(F)C(F)=C(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)C(F)=C1F

>  <QSAR_READY_InChI>
InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3

>  <DTXSID>
DTXSID5032577

>  <DTXCID>
DTXCID3012577

>  <CASRN>
79538-32-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.06E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
567.545

>  <BOILING_POINT_DEGC_TEST_PRED>
289.657

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.94E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.5

>  <DEVTOX_TEST_PRED>
0.96

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.27E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
183.803

>  <MELTING_POINT_DEGC_TEST_PRED>
37.059

>  <AMES_MUTAGENICITY_TEST_PRED>
0.654

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000194089

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.45E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.04E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.18E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1246.93

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54067

>  <BOILING_POINT_DEGC_OPERA_PRED>
306.215

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.48E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
7.37772

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.42149

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1529.46

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.49966

>  <MELTING_POINT_DEGC_OPERA_PRED>
44.5881

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
5.97E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.29E-08

$$$$
Transfluthrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.6471 -5.799 0.0 0
M  V30 2 C 4.6471 -4.299 0.0 0
M  V30 3 Cl 3.348 -3.549 0.0 0
M  V30 4 C 5.9461 -3.549 0.0 0
M  V30 5 C 5.9461 -2.049 0.0 0 CFG=1
M  V30 6 C 6.6961 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 8 C 8.1961 -0.75 0.0 0
M  V30 9 C 7.4461 0.549 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 O 3.8971 1.5 0.0 0
M  V30 12 O 2.598 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 C 0.0 -0.75 0.0 0
M  V30 15 C -1.299 0.0 0.0 0
M  V30 16 C 0.0 -2.25 0.0 0
M  V30 17 F -1.299 1.5 0.0 0
M  V30 18 C -2.598 -0.75 0.0 0
M  V30 19 F 1.299 -3.0 0.0 0
M  V30 20 C -1.299 -3.0 0.0 0
M  V30 21 F -3.8971 0.0 0.0 0
M  V30 22 C -2.598 -2.25 0.0 0
M  V30 23 F -1.299 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 5 4 CFG=3
M  V30 5 1 5 6
M  V30 6 1 7 5
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10 CFG=1
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 2 18 22
M  V30 22 1 20 23
M  V30 23 1 6 7
M  V30 24 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
91

>  <NAME>
Transfluthrin

>  <Molecular Formula>
C15H12O2Cl2F4

>  <Monoisotopic Mass>
370.015046

>  <SMILES>
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F

>  <InChI>
InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3/t7-,11-/m1/s1

>  <InChIKey>
DDVNRFNDOPPVQJ-HQJQHLMTSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzyloxycarbonyls

>  <Parent Level 1>
Benzyloxycarbonyls

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.8165

>  <cLogS>
-5.428

>  <Druglikeness>
-0.41529

>  <NP-class probability>
0.14

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=C(F)C(F)=CC(F)=C1F

>  <MS_READY_InChI>
InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3

>  <QSAR_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=C(F)C(F)=CC(F)=C1F

>  <QSAR_READY_InChI>
InChI=1S/C15H12Cl2F4O2/c1-15(2)7(3-10(16)17)11(15)14(22)23-5-6-12(20)8(18)4-9(19)13(6)21/h3-4,7,11H,5H2,1-2H3

>  <DTXSID>
DTXSID4046812

>  <DTXCID>
DTXCID2026812

>  <CASRN>
118712-89-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.65E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
516.416

>  <BOILING_POINT_DEGC_TEST_PRED>
313.478

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.81E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.483

>  <DEVTOX_TEST_PRED>
0.929

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.70E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
185.772

>  <MELTING_POINT_DEGC_TEST_PRED>
38.831

>  <AMES_MUTAGENICITY_TEST_PRED>
0.952

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00028774

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
118.006

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
9.05733

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.87E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.98E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.21E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
9436.44

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.53537

>  <BOILING_POINT_DEGC_OPERA_PRED>
317.312

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.01E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
1.44527

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.53144

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1180.69

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.46182

>  <MELTING_POINT_DEGC_OPERA_PRED>
32.0612

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.00E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.56E-07

$$$$
cis-Permethrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.6471 -5.799 0.0 0
M  V30 2 C 4.6471 -4.299 0.0 0
M  V30 3 Cl 3.348 -3.549 0.0 0
M  V30 4 C 5.9461 -3.549 0.0 0
M  V30 5 C 5.9461 -2.049 0.0 0 CFG=2
M  V30 6 C 6.6961 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 8 C 8.1961 -0.75 0.0 0
M  V30 9 C 7.4461 0.549 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 O 3.8971 1.5 0.0 0
M  V30 12 O 2.598 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 C 0.0 -0.75 0.0 0
M  V30 15 C -1.299 0.0 0.0 0
M  V30 16 C 0.0 -2.25 0.0 0
M  V30 17 C -2.598 -0.75 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 O -3.8971 0.0 0.0 0
M  V30 20 C -2.598 -2.25 0.0 0
M  V30 21 C -5.1961 -0.75 0.0 0
M  V30 22 C -6.4952 0.0 0.0 0
M  V30 23 C -5.1961 -2.25 0.0 0
M  V30 24 C -7.7942 -0.75 0.0 0
M  V30 25 C -6.4952 -3.0 0.0 0
M  V30 26 C -7.7942 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 5 4 CFG=1
M  V30 5 1 5 6
M  V30 6 1 7 5
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10 CFG=1
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 6 7
M  V30 27 1 18 20
M  V30 28 1 25 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
92

>  <NAME>
cis-Permethrin

>  <Molecular Formula>
C21H20O3Cl2

>  <Monoisotopic Mass>
390.078949

>  <SMILES>
CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1

>  <InChI>
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19+/m0/s1

>  <InChIKey>
RLLPVAHGXHCWKJ-HKUYNNGSSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.8089

>  <cLogS>
-6.469

>  <Druglikeness>
0.92471

>  <NP-class probability>
0.41

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1

>  <MS_READY_InChI>
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3

>  <QSAR_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3

>  <DTXSID>
DTXSID5052208

>  <DTXCID>
DTXCID8018338

>  <CASRN>
54774-45-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.07E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
727.78

>  <BOILING_POINT_DEGC_TEST_PRED>
412.391

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.55E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.254

>  <DEVTOX_TEST_PRED>
0.816

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.38E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
225.544

>  <MELTING_POINT_DEGC_TEST_PRED>
61.987

>  <AMES_MUTAGENICITY_TEST_PRED>
0.272

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00164059

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
132.956

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.05E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.61E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.32E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
446.953

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35145

>  <BOILING_POINT_DEGC_OPERA_PRED>
401.446

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.39E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
2.34418

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6839

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
63169.8

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.49886

>  <MELTING_POINT_DEGC_OPERA_PRED>
34.2828

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.19E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.13E-07

$$$$
trans-Permethrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.6471 -5.799 0.0 0
M  V30 2 C 4.6471 -4.299 0.0 0
M  V30 3 Cl 3.348 -3.549 0.0 0
M  V30 4 C 5.9461 -3.549 0.0 0
M  V30 5 C 5.9461 -2.049 0.0 0 CFG=1
M  V30 6 C 6.6961 -0.75 0.0 0
M  V30 7 C 5.1961 -0.75 0.0 0 CFG=2
M  V30 8 C 8.1961 -0.75 0.0 0
M  V30 9 C 7.4461 0.549 0.0 0
M  V30 10 C 3.8971 0.0 0.0 0
M  V30 11 O 3.8971 1.5 0.0 0
M  V30 12 O 2.598 -0.75 0.0 0
M  V30 13 C 1.299 0.0 0.0 0
M  V30 14 C 0.0 -0.75 0.0 0
M  V30 15 C -1.299 0.0 0.0 0
M  V30 16 C 0.0 -2.25 0.0 0
M  V30 17 C -2.598 -0.75 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 O -3.8971 0.0 0.0 0
M  V30 20 C -2.598 -2.25 0.0 0
M  V30 21 C -5.1961 -0.75 0.0 0
M  V30 22 C -6.4952 0.0 0.0 0
M  V30 23 C -5.1961 -2.25 0.0 0
M  V30 24 C -7.7942 -0.75 0.0 0
M  V30 25 C -6.4952 -3.0 0.0 0
M  V30 26 C -7.7942 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 5 4 CFG=3
M  V30 5 1 5 6
M  V30 6 1 7 5
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10 CFG=1
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 2 24 26
M  V30 26 1 6 7
M  V30 27 1 18 20
M  V30 28 1 25 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 5 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
93

>  <NAME>
trans-Permethrin

>  <Molecular Formula>
C21H20O3Cl2

>  <Monoisotopic Mass>
390.078949

>  <SMILES>
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1

>  <InChI>
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m1/s1

>  <InChIKey>
RLLPVAHGXHCWKJ-MJGOQNOKSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.8089

>  <cLogS>
-6.469

>  <Druglikeness>
0.92471

>  <NP-class probability>
0.41

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1

>  <MS_READY_InChI>
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3

>  <QSAR_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3

>  <DTXSID>
DTXSID8058116

>  <DTXCID>
DTXCID2017611

>  <CASRN>
51877-74-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.07E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
727.78

>  <BOILING_POINT_DEGC_TEST_PRED>
412.391

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.55E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.254

>  <DEVTOX_TEST_PRED>
0.816

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.38E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
225.544

>  <MELTING_POINT_DEGC_TEST_PRED>
61.987

>  <AMES_MUTAGENICITY_TEST_PRED>
0.272

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00164059

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
132.956

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.05E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.61E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.32E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
446.953

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35145

>  <BOILING_POINT_DEGC_OPERA_PRED>
401.446

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.39E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
2.34418

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6839

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
63169.8

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.49886

>  <MELTING_POINT_DEGC_OPERA_PRED>
34.2828

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.19E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.13E-07

$$$$
cis-Allethrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7629 0.3478 0.0 0
M  V30 2 C 6.2711 0.5046 0.0 0
M  V30 3 C 5.5211 1.8036 0.0 0
M  V30 4 C 5.2674 -0.6101 0.0 0
M  V30 5 C 4.0539 1.4917 0.0 0
M  V30 6 C 6.1312 3.1739 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 2.9391 2.4954 0.0 0
M  V30 9 C 7.623 3.3307 0.0 0
M  V30 10 O 2.598 -0.75 0.0 0
M  V30 11 C 8.2331 4.701 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 O 1.299 1.5 0.0 0
M  V30 14 C 0.0 -0.75 0.0 0
M  V30 15 C -1.5 -0.75 0.0 0
M  V30 16 C -0.75 -2.049 0.0 0
M  V30 17 C -2.2499 0.549 0.0 0
M  V30 18 C -2.9999 -0.75 0.0 0
M  V30 19 C -0.75 -3.549 0.0 0
M  V30 20 C -2.049 -4.299 0.0 0
M  V30 21 C -3.348 -3.549 0.0 0
M  V30 22 C -2.049 -5.799 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 5 7
M  V30 23 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
94

>  <NAME>
cis-Allethrin

>  <Molecular Formula>
C19H26O3

>  <Monoisotopic Mass>
302.188195

>  <SMILES>
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C

>  <InChI>
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3

>  <InChIKey>
ZCVAOQKBXKSDMS-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.4136

>  <cLogS>
-3.491

>  <Druglikeness>
-1.7903

>  <NP-class probability>
0.95

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C

>  <MS_READY_InChI>
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3

>  <QSAR_READY_SMILES>
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C

>  <QSAR_READY_InChI>
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3

>  <DTXSID>
DTXSID8035180

>  <DTXCID>
DTXCID6015180

>  <CASRN>
584-79-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.62E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
93.3254

>  <BOILING_POINT_DEGC_TEST_PRED>
328.638

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
9.04E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.072

>  <DEVTOX_TEST_PRED>
0.608

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.21E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
171.548

>  <MELTING_POINT_DEGC_TEST_PRED>
36.548

>  <AMES_MUTAGENICITY_TEST_PRED>
0.72

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00185353

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
33.585

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.37E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.82E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.98E-10

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
28.908

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.34827

>  <BOILING_POINT_DEGC_OPERA_PRED>
331.941

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
8.99E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
0.456395

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.16112

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
713.287

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.78026

>  <MELTING_POINT_DEGC_OPERA_PRED>
-39.792

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000001207

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.04E-06

$$$$
cis-Cypermethrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 Cl 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0 CFG=2
M  V30 6 C -1.5 -0.75 0.0 0
M  V30 7 C -0.75 -2.049 0.0 0 CFG=2
M  V30 8 C -2.2499 0.549 0.0 0
M  V30 9 C -2.9999 -0.75 0.0 0
M  V30 10 C -0.75 -3.549 0.0 0
M  V30 11 O 0.549 -4.299 0.0 0
M  V30 12 O -2.049 -4.299 0.0 0
M  V30 13 C -2.049 -5.799 0.0 0 CFG=2
M  V30 14 C -3.348 -6.549 0.0 0
M  V30 15 C -0.75 -6.549 0.0 0
M  V30 16 N -4.6471 -7.299 0.0 0
M  V30 17 C -0.75 -8.049 0.0 0
M  V30 18 C 0.549 -5.799 0.0 0
M  V30 19 C 0.549 -8.799 0.0 0
M  V30 20 C 1.848 -6.549 0.0 0
M  V30 21 O 0.549 -10.299 0.0 0
M  V30 22 C 1.848 -8.049 0.0 0
M  V30 23 C 1.848 -11.049 0.0 0
M  V30 24 C 1.848 -12.549 0.0 0
M  V30 25 C 3.1471 -10.299 0.0 0
M  V30 26 C 3.1471 -13.299 0.0 0
M  V30 27 C 4.4461 -11.049 0.0 0
M  V30 28 C 4.4461 -12.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 5 4 CFG=1
M  V30 5 1 5 6
M  V30 6 1 7 5
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10 CFG=1
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 13 12 CFG=1
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 3 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 6 7
M  V30 29 1 20 22
M  V30 30 1 27 28
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 7 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
95

>  <NAME>
cis-Cypermethrin

>  <Molecular Formula>
C22H19NO3Cl2

>  <Monoisotopic Mass>
415.074198

>  <SMILES>
CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

>  <InChI>
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18+,20+/m0/s1

>  <InChIKey>
KAATUXNTWXVJKI-NSHGMRRFSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.3412

>  <cLogS>
-6.688

>  <Druglikeness>
-4.5036

>  <NP-class probability>
0.79

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

>  <MS_READY_InChI>
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3

>  <QSAR_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

>  <QSAR_READY_InChI>
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3

>  <DTXSID>
DTXSID80274146

>  <DTXCID>
DTXCID50196563

>  <CASRN>
65731-84-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
8.49E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
741.31

>  <BOILING_POINT_DEGC_TEST_PRED>
445.159

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.29E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.292

>  <DEVTOX_TEST_PRED>
0.877

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.77E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
268.529

>  <MELTING_POINT_DEGC_TEST_PRED>
82.346

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.004

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00172982

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.12E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
6.27E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.41E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
338.97

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35135

>  <BOILING_POINT_DEGC_OPERA_PRED>
424.345

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.07E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
5.0024

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7027

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
99845.4

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.59788

>  <MELTING_POINT_DEGC_OPERA_PRED>
81.3899

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.07E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.58E-08

$$$$
trans-Cypermethrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 28 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 Cl 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.5 -0.75 0.0 0
M  V30 7 C -0.75 -2.049 0.0 0
M  V30 8 C -2.2499 0.549 0.0 0
M  V30 9 C -2.9999 -0.75 0.0 0
M  V30 10 C -0.75 -3.549 0.0 0
M  V30 11 O 0.549 -4.299 0.0 0
M  V30 12 O -2.049 -4.299 0.0 0
M  V30 13 C -2.049 -5.799 0.0 0
M  V30 14 C -3.348 -6.549 0.0 0
M  V30 15 C -0.75 -6.549 0.0 0
M  V30 16 N -4.6471 -7.299 0.0 0
M  V30 17 C -0.75 -8.049 0.0 0
M  V30 18 C 0.549 -5.799 0.0 0
M  V30 19 C 0.549 -8.799 0.0 0
M  V30 20 C 1.848 -6.549 0.0 0
M  V30 21 O 0.549 -10.299 0.0 0
M  V30 22 C 1.848 -8.049 0.0 0
M  V30 23 C 1.848 -11.049 0.0 0
M  V30 24 C 1.848 -12.549 0.0 0
M  V30 25 C 3.1471 -10.299 0.0 0
M  V30 26 C 3.1471 -13.299 0.0 0
M  V30 27 C 4.4461 -11.049 0.0 0
M  V30 28 C 4.4461 -12.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 3 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 2 25 27
M  V30 27 2 26 28
M  V30 28 1 6 7
M  V30 29 1 20 22
M  V30 30 1 27 28
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
96

>  <NAME>
trans-Cypermethrin

>  <Molecular Formula>
C22H19NO3Cl2

>  <Monoisotopic Mass>
415.074198

>  <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

>  <InChI>
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3

>  <InChIKey>
KAATUXNTWXVJKI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.3412

>  <cLogS>
-6.688

>  <Druglikeness>
-4.5036

>  <NP-class probability>
0.79

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

>  <MS_READY_InChI>
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3

>  <QSAR_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1

>  <QSAR_READY_InChI>
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3

>  <DTXSID>
DTXSID1023998

>  <DTXCID>
DTXCID003998

>  <CASRN>
52315-07-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.69E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
741.31

>  <BOILING_POINT_DEGC_TEST_PRED>
445.159

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.29E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.292

>  <DEVTOX_TEST_PRED>
0.877

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.77E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
268.529

>  <MELTING_POINT_DEGC_TEST_PRED>
82.346

>  <AMES_MUTAGENICITY_TEST_PRED>
0.163

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00172982

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.12E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
6.27E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.41E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
338.97

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35135

>  <BOILING_POINT_DEGC_OPERA_PRED>
424.345

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.07E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
5.0024

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7027

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
99845.4

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.59788

>  <MELTING_POINT_DEGC_OPERA_PRED>
81.3899

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.07E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.58E-08

$$$$
cis-Cyfluthrin_isomer1
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 Cl 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0 CFG=2
M  V30 6 C -1.5 -0.75 0.0 0
M  V30 7 C -0.75 -2.049 0.0 0 CFG=2
M  V30 8 C -2.2499 0.549 0.0 0
M  V30 9 C -2.9999 -0.75 0.0 0
M  V30 10 C -0.75 -3.549 0.0 0
M  V30 11 O 0.549 -4.299 0.0 0
M  V30 12 O -2.049 -4.299 0.0 0
M  V30 13 C -2.049 -5.799 0.0 0 CFG=1
M  V30 14 C -3.348 -6.549 0.0 0
M  V30 15 C -0.75 -6.549 0.0 0
M  V30 16 N -4.6471 -7.299 0.0 0
M  V30 17 C -0.75 -8.049 0.0 0
M  V30 18 C 0.549 -5.799 0.0 0
M  V30 19 C 0.549 -8.799 0.0 0
M  V30 20 C 1.848 -6.549 0.0 0
M  V30 21 O 0.549 -10.299 0.0 0
M  V30 22 C 1.848 -8.049 0.0 0
M  V30 23 C 1.848 -11.049 0.0 0
M  V30 24 F 3.1471 -8.799 0.0 0
M  V30 25 C 1.848 -12.549 0.0 0
M  V30 26 C 3.1471 -10.299 0.0 0
M  V30 27 C 3.1471 -13.299 0.0 0
M  V30 28 C 4.4461 -11.049 0.0 0
M  V30 29 C 4.4461 -12.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 5 4 CFG=1
M  V30 5 1 5 6
M  V30 6 1 7 5
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10 CFG=1
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 13 12 CFG=3
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 3 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 6 7
M  V30 30 1 20 22
M  V30 31 1 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 7 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
97

>  <NAME>
cis-Cyfluthrin_isomer1

>  <Molecular Formula>
C22H18NO3Cl2F

>  <Monoisotopic Mass>
433.064776

>  <SMILES>
CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@@H](C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1

>  <InChI>
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20+/m0/s1

>  <InChIKey>
QQODLKZGRKWIFG-QSFXBCCZSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.442

>  <cLogS>
-7.002

>  <Druglikeness>
-5.8436

>  <NP-class probability>
0.5

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1

>  <MS_READY_InChI>
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3

>  <QSAR_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1

>  <QSAR_READY_InChI>
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3

>  <DTXSID>
DTXSID3048108

>  <DTXCID>
DTXCID0028080

>  <CASRN>
86560-92-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.85E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
928.966

>  <BOILING_POINT_DEGC_TEST_PRED>
442.743

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.06E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.344

>  <DEVTOX_TEST_PRED>
0.873

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.14E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
272.713

>  <MELTING_POINT_DEGC_TEST_PRED>
76.638

>  <AMES_MUTAGENICITY_TEST_PRED>
0.002

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00177419

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.10E-10

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.41E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.39E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
414.328

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35162

>  <BOILING_POINT_DEGC_OPERA_PRED>
424.372

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.45E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
2.41845

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.705

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
99888.1

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.95213

>  <MELTING_POINT_DEGC_OPERA_PRED>
60.1236

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.52E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.74E-09

$$$$
trans-Cyfluthrin_isomer1
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 Cl 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0 CFG=2
M  V30 6 C -1.5 -0.75 0.0 0
M  V30 7 C -0.75 -2.049 0.0 0 CFG=1
M  V30 8 C -2.2499 0.549 0.0 0
M  V30 9 C -2.9999 -0.75 0.0 0
M  V30 10 C -0.75 -3.549 0.0 0
M  V30 11 O 0.549 -4.299 0.0 0
M  V30 12 O -2.049 -4.299 0.0 0
M  V30 13 C -2.049 -5.799 0.0 0 CFG=1
M  V30 14 C -3.348 -6.549 0.0 0
M  V30 15 C -0.75 -6.549 0.0 0
M  V30 16 N -4.6471 -7.299 0.0 0
M  V30 17 C -0.75 -8.049 0.0 0
M  V30 18 C 0.549 -5.799 0.0 0
M  V30 19 C 0.549 -8.799 0.0 0
M  V30 20 C 1.848 -6.549 0.0 0
M  V30 21 O 0.549 -10.299 0.0 0
M  V30 22 C 1.848 -8.049 0.0 0
M  V30 23 C 1.848 -11.049 0.0 0
M  V30 24 F 3.1471 -8.799 0.0 0
M  V30 25 C 1.848 -12.549 0.0 0
M  V30 26 C 3.1471 -10.299 0.0 0
M  V30 27 C 3.1471 -13.299 0.0 0
M  V30 28 C 4.4461 -11.049 0.0 0
M  V30 29 C 4.4461 -12.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 5 4 CFG=1
M  V30 5 1 5 6
M  V30 6 1 7 5
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10 CFG=3
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 13 12 CFG=3
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 3 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 6 7
M  V30 30 1 20 22
M  V30 31 1 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 7 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
98

>  <NAME>
trans-Cyfluthrin_isomer1

>  <Molecular Formula>
C22H18NO3Cl2F

>  <Monoisotopic Mass>
433.064776

>  <SMILES>
CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1

>  <InChI>
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18-,20-/m0/s1

>  <InChIKey>
QQODLKZGRKWIFG-ZAAXVRCTSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.442

>  <cLogS>
-7.002

>  <Druglikeness>
-5.8436

>  <NP-class probability>
0.5

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1

>  <MS_READY_InChI>
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3

>  <QSAR_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1

>  <QSAR_READY_InChI>
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3

>  <DTXSID>
DTXSID8032330

>  <DTXCID>
DTXCID803898

>  <CASRN>
1820573-27-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
928.966

>  <BOILING_POINT_DEGC_TEST_PRED>
442.743

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.06E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.344

>  <DEVTOX_TEST_PRED>
0.873

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.14E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
272.713

>  <MELTING_POINT_DEGC_TEST_PRED>
76.638

>  <AMES_MUTAGENICITY_TEST_PRED>
0.002

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00177419

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.10E-10

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.41E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.39E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
414.328

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35162

>  <BOILING_POINT_DEGC_OPERA_PRED>
424.372

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.45E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
2.41845

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.705

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
99888.1

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.95213

>  <MELTING_POINT_DEGC_OPERA_PRED>
60.1236

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.52E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.74E-09

$$$$
cis-Cyfluthrin_isomer2
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 Cl 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0 CFG=2
M  V30 6 C -1.5 -0.75 0.0 0
M  V30 7 C -0.75 -2.049 0.0 0 CFG=2
M  V30 8 C -2.2499 0.549 0.0 0
M  V30 9 C -2.9999 -0.75 0.0 0
M  V30 10 C -0.75 -3.549 0.0 0
M  V30 11 O 0.549 -4.299 0.0 0
M  V30 12 O -2.049 -4.299 0.0 0
M  V30 13 C -2.049 -5.799 0.0 0 CFG=2
M  V30 14 C -3.348 -6.549 0.0 0
M  V30 15 C -0.75 -6.549 0.0 0
M  V30 16 N -4.6471 -7.299 0.0 0
M  V30 17 C -0.75 -8.049 0.0 0
M  V30 18 C 0.549 -5.799 0.0 0
M  V30 19 C 0.549 -8.799 0.0 0
M  V30 20 C 1.848 -6.549 0.0 0
M  V30 21 O 0.549 -10.299 0.0 0
M  V30 22 C 1.848 -8.049 0.0 0
M  V30 23 C 1.848 -11.049 0.0 0
M  V30 24 F 3.1471 -8.799 0.0 0
M  V30 25 C 1.848 -12.549 0.0 0
M  V30 26 C 3.1471 -10.299 0.0 0
M  V30 27 C 3.1471 -13.299 0.0 0
M  V30 28 C 4.4461 -11.049 0.0 0
M  V30 29 C 4.4461 -12.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 5 4 CFG=1
M  V30 5 1 5 6
M  V30 6 1 7 5
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10 CFG=1
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 13 12 CFG=1
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 3 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 6 7
M  V30 30 1 20 22
M  V30 31 1 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 7 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
99

>  <NAME>
cis-Cyfluthrin_isomer2

>  <Molecular Formula>
C22H18NO3Cl2F

>  <Monoisotopic Mass>
433.064776

>  <SMILES>
CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C

>  <InChI>
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3/t15-,18+,20+/m0/s1

>  <InChIKey>
QQODLKZGRKWIFG-CVAIRZPRSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.442

>  <cLogS>
-7.002

>  <Druglikeness>
-5.8436

>  <NP-class probability>
0.5

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
trans-Cyfluthrin_Isomer2
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 Cl 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.5 -0.75 0.0 0
M  V30 7 C -0.75 -2.049 0.0 0
M  V30 8 C -2.2499 0.549 0.0 0
M  V30 9 C -2.9999 -0.75 0.0 0
M  V30 10 C -0.75 -3.549 0.0 0
M  V30 11 O 0.549 -4.299 0.0 0
M  V30 12 O -2.049 -4.299 0.0 0
M  V30 13 C -2.049 -5.799 0.0 0
M  V30 14 C -3.348 -6.549 0.0 0
M  V30 15 C -0.75 -6.549 0.0 0
M  V30 16 N -4.6471 -7.299 0.0 0
M  V30 17 C -0.75 -8.049 0.0 0
M  V30 18 C 0.549 -5.799 0.0 0
M  V30 19 C 0.549 -8.799 0.0 0
M  V30 20 C 1.848 -6.549 0.0 0
M  V30 21 O 0.549 -10.299 0.0 0
M  V30 22 C 1.848 -8.049 0.0 0
M  V30 23 C 1.848 -11.049 0.0 0
M  V30 24 F 3.1471 -8.799 0.0 0
M  V30 25 C 1.848 -12.549 0.0 0
M  V30 26 C 3.1471 -10.299 0.0 0
M  V30 27 C 3.1471 -13.299 0.0 0
M  V30 28 C 4.4461 -11.049 0.0 0
M  V30 29 C 4.4461 -12.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 4 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 3 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 19 21
M  V30 21 2 19 22
M  V30 22 1 21 23
M  V30 23 1 22 24
M  V30 24 2 23 25
M  V30 25 1 23 26
M  V30 26 1 25 27
M  V30 27 2 26 28
M  V30 28 2 27 29
M  V30 29 1 6 7
M  V30 30 1 20 22
M  V30 31 1 28 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
100

>  <NAME>
trans-Cyfluthrin_Isomer2

>  <Molecular Formula>
C22H18NO3Cl2F

>  <Monoisotopic Mass>
433.064776

>  <SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1

>  <InChI>
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3

>  <InChIKey>
QQODLKZGRKWIFG-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Pyrethroids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.442

>  <cLogS>
-7.002

>  <Druglikeness>
-5.8436

>  <NP-class probability>
0.5

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1

>  <MS_READY_InChI>
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3

>  <QSAR_READY_SMILES>
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)C1=CC=C(F)C(OC2=CC=CC=C2)=C1

>  <QSAR_READY_InChI>
InChI=1S/C22H18Cl2FNO3/c1-22(2)15(11-19(23)24)20(22)21(27)29-18(12-26)13-8-9-16(25)17(10-13)28-14-6-4-3-5-7-14/h3-11,15,18,20H,1-2H3

>  <DTXSID>
DTXSID5035957

>  <DTXCID>
DTXCID6028078

>  <CASRN>
68359-37-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.33E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
928.966

>  <BOILING_POINT_DEGC_TEST_PRED>
442.743

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.18E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.344

>  <DEVTOX_TEST_PRED>
0.873

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.16E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
272.713

>  <MELTING_POINT_DEGC_TEST_PRED>
75.194

>  <AMES_MUTAGENICITY_TEST_PRED>
0.002

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00153109

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.10E-10

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.37E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.39E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
414.328

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35162

>  <BOILING_POINT_DEGC_OPERA_PRED>
424.372

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.45E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
2.41845

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.705

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
99888.1

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.95213

>  <MELTING_POINT_DEGC_OPERA_PRED>
60.1236

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.52E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.74E-09

$$$$
1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 Cl 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 Cl -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 O -1.299 -4.4999 0.0 0
M  V30 12 O -3.8971 -2.9999 0.0 0
M  V30 13 C -2.598 -5.2499 0.0 0
M  V30 14 C -3.8971 -4.4999 0.0 0
M  V30 15 C -2.598 -6.7499 0.0 0
M  V30 16 C -5.1961 -5.2499 0.0 0
M  V30 17 C -3.8971 -7.4999 0.0 0
M  V30 18 C -5.1961 -6.7499 0.0 0
M  V30 19 Cl -3.8971 -8.9999 0.0 0
M  V30 20 Cl -6.4951 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 8 10
M  V30 21 2 13 14
M  V30 22 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
101

>  <NAME>
1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin

>  <Molecular Formula>
C12H2O2Cl6

>  <Monoisotopic Mass>
387.818592

>  <SMILES>
ClC1=C(Cl)C=C2OC3=C(OC2=C1)C(Cl)=C(Cl)C(Cl)=C3Cl

>  <InChI>
InChI=1S/C12H2Cl6O2/c13-3-1-5-6(2-4(3)14)20-12-10(18)8(16)7(15)9(17)11(12)19-5/h1-2H

>  <InChIKey>
WCYYQNSQJHPVMG-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzodioxins

>  <Subclass>
Benzo-p-dioxins

>  <Parent Level 1>
Dibenzo-p-dioxins

>  <Parent Level 2>
Chlorinated dibenzo-p-dioxins

>  <Parent Level 3>


>  <cLogP>
7.3358

>  <cLogS>
-9.54

>  <Druglikeness>
-2.0981

>  <NP-class probability>
0.14

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=C(Cl)C=C2OC3=C(OC2=C1)C(Cl)=C(Cl)C(Cl)=C3Cl

>  <MS_READY_InChI>
InChI=1S/C12H2Cl6O2/c13-3-1-5-6(2-4(3)14)20-12-10(18)8(16)7(15)9(17)11(12)19-5/h1-2H

>  <QSAR_READY_SMILES>
ClC1=C(Cl)C=C2OC3=C(OC2=C1)C(Cl)=C(Cl)C(Cl)=C3Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H2Cl6O2/c13-3-1-5-6(2-4(3)14)20-12-10(18)8(16)7(15)9(17)11(12)19-5/h1-2H

>  <DTXSID>
DTXSID8052067

>  <DTXCID>
DTXCID3030634

>  <CASRN>
39227-28-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.85E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
14825.2

>  <BOILING_POINT_DEGC_TEST_PRED>
429.853

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.01E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.789

>  <DEVTOX_TEST_PRED>
0.513

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.31E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
182.656

>  <MELTING_POINT_DEGC_TEST_PRED>
239.332

>  <AMES_MUTAGENICITY_TEST_PRED>
0.131

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
2.64E-06

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
111.518

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
6.11E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.24E-10

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
6.53E-11

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.41E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
9860.17

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
20.3294

>  <BOILING_POINT_DEGC_OPERA_PRED>
409.232

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
6.93E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
18.5372

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.6799

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1739480

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.79638

>  <MELTING_POINT_DEGC_OPERA_PRED>
272.57

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.86E-11

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.57E-11

$$$$
1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 Cl 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 Cl -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 O -1.299 -4.4999 0.0 0
M  V30 12 O -3.8971 -2.9999 0.0 0
M  V30 13 C -2.598 -5.2499 0.0 0
M  V30 14 C -3.8971 -4.4999 0.0 0
M  V30 15 C -2.598 -6.75 0.0 0
M  V30 16 C -5.1961 -5.2499 0.0 0
M  V30 17 Cl -1.299 -7.5 0.0 0
M  V30 18 C -3.8971 -7.4999 0.0 0
M  V30 19 C -5.1961 -6.7499 0.0 0
M  V30 20 Cl -3.8971 -8.9999 0.0 0
M  V30 21 Cl -6.4951 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 8 10
M  V30 22 2 13 14
M  V30 23 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
102

>  <NAME>
1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin

>  <Molecular Formula>
C12HO2Cl7

>  <Monoisotopic Mass>
421.779619

>  <SMILES>
ClC1=C(Cl)C(Cl)=C2OC3=C(OC2=C1)C(Cl)=C(Cl)C(Cl)=C3Cl

>  <InChI>
InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H

>  <InChIKey>
WCLNVRQZUKYVAI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzodioxins

>  <Subclass>
Benzo-p-dioxins

>  <Parent Level 1>
Dibenzo-p-dioxins

>  <Parent Level 2>
Chlorinated dibenzo-p-dioxins

>  <Parent Level 3>


>  <cLogP>
7.9418

>  <cLogS>
-10.276

>  <Druglikeness>
-2.0981

>  <NP-class probability>
0.14

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=C(Cl)C(Cl)=C2OC3=C(OC2=C1)C(Cl)=C(Cl)C(Cl)=C3Cl

>  <MS_READY_InChI>
InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H

>  <QSAR_READY_SMILES>
ClC1=C(Cl)C(Cl)=C2OC3=C(OC2=C1)C(Cl)=C(Cl)C(Cl)=C3Cl

>  <QSAR_READY_InChI>
InChI=1S/C12HCl7O2/c13-2-1-3-10(7(17)4(2)14)21-12-9(19)6(16)5(15)8(18)11(12)20-3/h1H

>  <DTXSID>
DTXSID1052034

>  <DTXCID>
DTXCID5032442

>  <CASRN>
35822-46-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.35E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
21232.4

>  <BOILING_POINT_DEGC_TEST_PRED>
445.028

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.27E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.862

>  <DEVTOX_TEST_PRED>
0.605

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.93E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
192.686

>  <MELTING_POINT_DEGC_TEST_PRED>
241.606

>  <AMES_MUTAGENICITY_TEST_PRED>
0.194

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
1.87E-06

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
110.188

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.52E-11

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.64E-11

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.44E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
4679.68

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
71.2326

>  <BOILING_POINT_DEGC_OPERA_PRED>
439.91

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000337262

>  <OPERA_KM_DAYS_OPERA_PRED>
16.2208

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.3171

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1709740

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
8.19967

>  <MELTING_POINT_DEGC_OPERA_PRED>
263.982

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.26E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
5.17E-12

$$$$
Octachlorodibenzo-p-dioxin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 Cl 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 Cl -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 O -1.299 -4.4999 0.0 0
M  V30 12 O -3.8971 -2.9999 0.0 0
M  V30 13 C -2.598 -5.2499 0.0 0
M  V30 14 C -3.8971 -4.4999 0.0 0
M  V30 15 C -2.598 -6.75 0.0 0
M  V30 16 C -5.1961 -5.2499 0.0 0
M  V30 17 Cl -1.299 -7.5 0.0 0
M  V30 18 C -3.8971 -7.4999 0.0 0
M  V30 19 Cl -6.4951 -4.4999 0.0 0
M  V30 20 C -5.1961 -6.7499 0.0 0
M  V30 21 Cl -3.8971 -8.9999 0.0 0
M  V30 22 Cl -6.4951 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 1 8 10
M  V30 23 2 13 14
M  V30 24 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
103

>  <NAME>
Octachlorodibenzo-p-dioxin

>  <Molecular Formula>
C12O2Cl8

>  <Monoisotopic Mass>
455.740646

>  <SMILES>
ClC1=C(Cl)C2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O2)C(Cl)=C1Cl

>  <InChI>
InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10

>  <InChIKey>
FOIBFBMSLDGNHL-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzodioxins

>  <Subclass>
Benzo-p-dioxins

>  <Parent Level 1>
Dibenzo-p-dioxins

>  <Parent Level 2>
Chlorinated dibenzo-p-dioxins

>  <Parent Level 3>


>  <cLogP>
8.5478

>  <cLogS>
-11.012

>  <Druglikeness>
-2.0981

>  <NP-class probability>
0.14

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=C(Cl)C2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O2)C(Cl)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10

>  <QSAR_READY_SMILES>
ClC1=C(Cl)C2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C3O2)C(Cl)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12Cl8O2/c13-1-2(14)6(18)10-9(5(1)17)21-11-7(19)3(15)4(16)8(20)12(11)22-10

>  <DTXSID>
DTXSID4025799

>  <DTXCID>
DTXCID205799

>  <CASRN>
3268-87-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.30E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
27925.4

>  <BOILING_POINT_DEGC_TEST_PRED>
460.013

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.34E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.892

>  <DEVTOX_TEST_PRED>
0.219

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
7.21E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
201.769

>  <MELTING_POINT_DEGC_TEST_PRED>
276.513

>  <AMES_MUTAGENICITY_TEST_PRED>
0.205

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
2.30E-06

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
103.329

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
9.77E-12

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.75E-11

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.57E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1322.09

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
148.477

>  <BOILING_POINT_DEGC_OPERA_PRED>
509.899

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.00533233

>  <OPERA_KM_DAYS_OPERA_PRED>
14.4644

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
12.0021

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
700124

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
8.70845

>  <MELTING_POINT_DEGC_OPERA_PRED>
329.918

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
8.32E-13

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.78E-13

$$$$
Octachlorodibenzofuran
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 Cl 0.866 -1.9999 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 O -1.0739 -2.9781 0.0 0
M  V30 12 C -2.4751 -2.1691 0.0 0
M  V30 13 C -2.0684 -3.0826 0.0 0
M  V30 14 C -3.4697 -2.0646 0.0 0
M  V30 15 C -2.6562 -3.8916 0.0 0
M  V30 16 Cl -3.8764 -1.151 0.0 0
M  V30 17 C -4.0575 -2.8736 0.0 0
M  V30 18 Cl -2.2495 -4.8052 0.0 0
M  V30 19 C -3.6507 -3.7871 0.0 0
M  V30 20 Cl -5.052 -2.769 0.0 0
M  V30 21 Cl -4.2385 -4.5961 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 8 10
M  V30 22 2 12 13
M  V30 23 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
104

>  <NAME>
Octachlorodibenzofuran

>  <Molecular Formula>
C12OCl8

>  <Monoisotopic Mass>
439.745731

>  <SMILES>
ClC1=C2OC3=C(C2=C(Cl)C(Cl)=C1Cl)C(Cl)=C(Cl)C(Cl)=C3Cl

>  <InChI>
InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15

>  <InChIKey>
RHIROFAGUQOFLU-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzofurans

>  <Subclass>
Dibenzofurans

>  <Parent Level 1>
Chlorinated dibenzofurans

>  <Parent Level 2>
Polychlorinated dibenzofurans

>  <Parent Level 3>


>  <cLogP>
8.2761

>  <cLogS>
-10.164

>  <Druglikeness>
-1.9658

>  <NP-class probability>
0.05

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=C2OC3=C(C2=C(Cl)C(Cl)=C1Cl)C(Cl)=C(Cl)C(Cl)=C3Cl

>  <MS_READY_InChI>
InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15

>  <QSAR_READY_SMILES>
ClC1=C2OC3=C(C2=C(Cl)C(Cl)=C1Cl)C(Cl)=C(Cl)C(Cl)=C3Cl

>  <QSAR_READY_InChI>
InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15

>  <DTXSID>
DTXSID3052062

>  <DTXCID>
DTXCID4030629

>  <CASRN>
39001-02-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.86E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
28248.8

>  <BOILING_POINT_DEGC_TEST_PRED>
495.126

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.98E-09

>  <DENSITY_G/CM^3_TEST_PRED>
2.017

>  <DEVTOX_TEST_PRED>
0.258

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.85E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
221.147

>  <MELTING_POINT_DEGC_TEST_PRED>
233.508

>  <AMES_MUTAGENICITY_TEST_PRED>
0.215

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.61E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.34E-11

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.31E-11

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.42E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
777.702

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
52.421

>  <BOILING_POINT_DEGC_OPERA_PRED>
456.382

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.0051539

>  <OPERA_KM_DAYS_OPERA_PRED>
16.5775

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.8969

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
391584

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
8.59879

>  <MELTING_POINT_DEGC_OPERA_PRED>
257.9

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.81E-12

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.60E-12

$$$$
1,2,3,7,8-Pentachlorodibenzofuran
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C 0.0 -1.4999 0.0 0
M  V30 4 C -0.866 0.0 0.0 0
M  V30 5 Cl 0.866 -2.0 0.0 0
M  V30 6 C -0.866 -1.9999 0.0 0
M  V30 7 Cl -0.866 1.0 0.0 0
M  V30 8 C -1.732 -0.4999 0.0 0
M  V30 9 C -1.732 -1.4999 0.0 0
M  V30 10 C -1.0739 -2.9781 0.0 0
M  V30 11 O -2.4751 -2.1691 0.0 0
M  V30 12 C -2.0684 -3.0826 0.0 0
M  V30 13 C -0.4861 -3.7871 0.0 0
M  V30 14 C -2.4751 -3.9962 0.0 0
M  V30 15 C -0.8928 -4.7007 0.0 0
M  V30 16 C -1.8874 -4.8052 0.0 0
M  V30 17 Cl -0.3051 -5.5097 0.0 0
M  V30 18 Cl -2.2941 -5.7187 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 8 9
M  V30 19 1 11 12
M  V30 20 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
105

>  <NAME>
1,2,3,7,8-Pentachlorodibenzofuran

>  <Molecular Formula>
C12H3OCl5

>  <Monoisotopic Mass>
337.86265

>  <SMILES>
ClC1=CC2=C(C3=CC(Cl)=C(Cl)C=C3O2)C(Cl)=C1Cl

>  <InChI>
InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H

>  <InChIKey>
SBMIVUVRFPGOEB-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzofurans

>  <Subclass>
Dibenzofurans

>  <Parent Level 1>
Chlorinated dibenzofurans

>  <Parent Level 2>
Polychlorinated dibenzofurans

>  <Parent Level 3>


>  <cLogP>
6.4581

>  <cLogS>
-7.956

>  <Druglikeness>
-1.9658

>  <NP-class probability>
0.05

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC2=C(C3=CC(Cl)=C(Cl)C=C3O2)C(Cl)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H

>  <QSAR_READY_SMILES>
ClC1=CC2=C(C3=CC(Cl)=C(Cl)C=C3O2)C(Cl)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H3Cl5O/c13-5-1-4-8(2-6(5)14)18-9-3-7(15)11(16)12(17)10(4)9/h1-3H

>  <DTXSID>
DTXSID7052234

>  <DTXCID>
DTXCID2030805

>  <CASRN>
57117-41-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.23E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
6123.5

>  <BOILING_POINT_DEGC_TEST_PRED>
416.993

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.82E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.619

>  <DEVTOX_TEST_PRED>
0.501

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
9.29E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
196.882

>  <MELTING_POINT_DEGC_TEST_PRED>
195.416

>  <AMES_MUTAGENICITY_TEST_PRED>
0.176

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
1.73E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.85E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.58E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.21E-10

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
9.42E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3835.94

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
18.1982

>  <BOILING_POINT_DEGC_OPERA_PRED>
407.496

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000222506

>  <OPERA_KM_DAYS_OPERA_PRED>
15.7592

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.3896

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1161730

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.78364

>  <MELTING_POINT_DEGC_OPERA_PRED>
215.342

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.74E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.54E-10

$$$$
1,2,3,4,7,8-Hexachlorodibenzofuran
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 Cl 0.866 -1.9999 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 O -1.0739 -2.9781 0.0 0
M  V30 12 C -2.4751 -2.1691 0.0 0
M  V30 13 C -2.0684 -3.0826 0.0 0
M  V30 14 C -3.4697 -2.0646 0.0 0
M  V30 15 C -2.6562 -3.8916 0.0 0
M  V30 16 C -4.0575 -2.8736 0.0 0
M  V30 17 C -3.6507 -3.7871 0.0 0
M  V30 18 Cl -5.052 -2.769 0.0 0
M  V30 19 Cl -4.2385 -4.5961 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 8 10
M  V30 20 2 12 13
M  V30 21 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
106

>  <NAME>
1,2,3,4,7,8-Hexachlorodibenzofuran

>  <Molecular Formula>
C12H2OCl6

>  <Monoisotopic Mass>
371.823677

>  <SMILES>
ClC1=CC2=C(C=C1Cl)C1=C(O2)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <InChI>
InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H

>  <InChIKey>
LVYBAQIVPKCOEE-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzofurans

>  <Subclass>
Dibenzofurans

>  <Parent Level 1>
Chlorinated dibenzofurans

>  <Parent Level 2>
Polychlorinated dibenzofurans

>  <Parent Level 3>


>  <cLogP>
7.0641

>  <cLogS>
-8.692

>  <Druglikeness>
-1.9658

>  <NP-class probability>
0.05

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC2=C(C=C1Cl)C1=C(O2)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H

>  <QSAR_READY_SMILES>
ClC1=CC2=C(C=C1Cl)C1=C(O2)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H2Cl6O/c13-4-1-3-6(2-5(4)14)19-12-7(3)8(15)9(16)10(17)11(12)18/h1-2H

>  <DTXSID>
DTXSID6029915

>  <DTXCID>
DTXCID009915

>  <CASRN>
70648-26-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.24E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
10351.4

>  <BOILING_POINT_DEGC_TEST_PRED>
441.428

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.50E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.74

>  <DEVTOX_TEST_PRED>
0.569

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.76E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
202.788

>  <MELTING_POINT_DEGC_TEST_PRED>
211.818

>  <AMES_MUTAGENICITY_TEST_PRED>
0.3

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
7.08E-08

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.07E-10

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.30E-10

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
9.43E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
7419.13

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
22.4043

>  <BOILING_POINT_DEGC_OPERA_PRED>
427.863

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000364452

>  <OPERA_KM_DAYS_OPERA_PRED>
10.4145

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.8789

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1730210

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.44651

>  <MELTING_POINT_DEGC_OPERA_PRED>
227.648

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.13E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.21E-11

$$$$
1,2,3,4,6,7,8-Heptachlorodibenzofuran
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 Cl 0.866 -1.9999 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 O -1.0739 -2.9781 0.0 0
M  V30 12 C -2.4751 -2.1691 0.0 0
M  V30 13 C -2.0684 -3.0826 0.0 0
M  V30 14 C -3.4697 -2.0646 0.0 0
M  V30 15 C -2.6562 -3.8916 0.0 0
M  V30 16 C -4.0575 -2.8736 0.0 0
M  V30 17 Cl -2.2495 -4.8052 0.0 0
M  V30 18 C -3.6507 -3.7871 0.0 0
M  V30 19 Cl -5.052 -2.769 0.0 0
M  V30 20 Cl -4.2385 -4.5961 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 1 8 10
M  V30 21 2 12 13
M  V30 22 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
107

>  <NAME>
1,2,3,4,6,7,8-Heptachlorodibenzofuran

>  <Molecular Formula>
C12HOCl7

>  <Monoisotopic Mass>
405.784704

>  <SMILES>
ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)C(Cl)=C1Cl

>  <InChI>
InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H

>  <InChIKey>
WDMKCPIVJOGHBF-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzofurans

>  <Subclass>
Dibenzofurans

>  <Parent Level 1>
Chlorinated dibenzofurans

>  <Parent Level 2>
Polychlorinated dibenzofurans

>  <Parent Level 3>


>  <cLogP>
7.6701

>  <cLogS>
-9.428

>  <Druglikeness>
-1.9658

>  <NP-class probability>
0.05

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)C(Cl)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H

>  <QSAR_READY_SMILES>
ClC1=CC2=C(OC3=C(Cl)C(Cl)=C(Cl)C(Cl)=C23)C(Cl)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12HCl7O/c13-3-1-2-4-6(15)7(16)8(17)10(19)12(4)20-11(2)9(18)5(3)14/h1H

>  <DTXSID>
DTXSID8052350

>  <DTXCID>
DTXCID8030922

>  <CASRN>
67562-39-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.08E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
22803.4

>  <BOILING_POINT_DEGC_TEST_PRED>
481.653

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.70E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.943

>  <DEVTOX_TEST_PRED>
0.625

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.57E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
212.642

>  <MELTING_POINT_DEGC_TEST_PRED>
222.196

>  <AMES_MUTAGENICITY_TEST_PRED>
0.197

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.05E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.27E-10

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.18E-10

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
9.43E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
2818.66

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
38.4526

>  <BOILING_POINT_DEGC_OPERA_PRED>
464.199

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.00104049

>  <OPERA_KM_DAYS_OPERA_PRED>
7.94457

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.2717

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
981862

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.92013

>  <MELTING_POINT_DEGC_OPERA_PRED>
232.898

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.56E-11

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.29E-12

$$$$
2,3,7,8-Tetrachlorodibenzofuran
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 C -0.866 -1.9999 0.0 0
M  V30 8 C -1.732 -1.4999 0.0 0
M  V30 9 O -1.0739 -2.9781 0.0 0
M  V30 10 C -2.4751 -2.1691 0.0 0
M  V30 11 C -2.0684 -3.0826 0.0 0
M  V30 12 C -3.4697 -2.0646 0.0 0
M  V30 13 C -2.6562 -3.8916 0.0 0
M  V30 14 C -4.0575 -2.8736 0.0 0
M  V30 15 C -3.6507 -3.7871 0.0 0
M  V30 16 Cl -5.052 -2.769 0.0 0
M  V30 17 Cl -4.2385 -4.5961 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 7 8
M  V30 18 2 10 11
M  V30 19 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
108

>  <NAME>
2,3,7,8-Tetrachlorodibenzofuran

>  <Molecular Formula>
C12H4OCl4

>  <Monoisotopic Mass>
303.901623

>  <SMILES>
ClC1=CC2=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1O2

>  <InChI>
InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H

>  <InChIKey>
KSMVNVHUTQZITP-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzofurans

>  <Subclass>
Dibenzofurans

>  <Parent Level 1>
Chlorinated dibenzofurans

>  <Parent Level 2>
Polychlorinated dibenzofurans

>  <Parent Level 3>


>  <cLogP>
5.8521

>  <cLogS>
-7.22

>  <Druglikeness>
-1.9658

>  <NP-class probability>
0.05

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC2=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1O2

>  <MS_READY_InChI>
InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H

>  <QSAR_READY_SMILES>
ClC1=CC2=C(C=C1Cl)C1=CC(Cl)=C(Cl)C=C1O2

>  <QSAR_READY_InChI>
InChI=1S/C12H4Cl4O/c13-7-1-5-6-2-8(14)10(16)4-12(6)17-11(5)3-9(7)15/h1-4H

>  <DTXSID>
DTXSID3052147

>  <DTXCID>
DTXCID8030716

>  <CASRN>
51207-31-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
8.71E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
3741.11

>  <BOILING_POINT_DEGC_TEST_PRED>
395.049

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.93E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.548

>  <DEVTOX_TEST_PRED>
0.53

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.59E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
186.737

>  <MELTING_POINT_DEGC_TEST_PRED>
199.865

>  <AMES_MUTAGENICITY_TEST_PRED>
0.449

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
4.94E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
7.19E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.70E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.22E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
9.57E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
4037.3

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
16.2032

>  <BOILING_POINT_DEGC_OPERA_PRED>
395.182

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.69E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
3.63989

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.75005

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
431506

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.52546

>  <MELTING_POINT_DEGC_OPERA_PRED>
219.201

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.05E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.77E-09

$$$$
2,3,7,8-Tetrachlorodibenzo-p-dioxin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C -2.598 -2.2499 0.0 0
M  V30 9 O -1.299 -4.4999 0.0 0
M  V30 10 O -3.8971 -2.9999 0.0 0
M  V30 11 C -2.598 -5.2499 0.0 0
M  V30 12 C -3.8971 -4.4999 0.0 0
M  V30 13 C -2.598 -6.7499 0.0 0
M  V30 14 C -5.1961 -5.2499 0.0 0
M  V30 15 C -3.8971 -7.4999 0.0 0
M  V30 16 C -5.1961 -6.7499 0.0 0
M  V30 17 Cl -3.8971 -8.9999 0.0 0
M  V30 18 Cl -6.4951 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 7 8
M  V30 19 2 11 12
M  V30 20 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
109

>  <NAME>
2,3,7,8-Tetrachlorodibenzo-p-dioxin

>  <Molecular Formula>
C12H4O2Cl4

>  <Monoisotopic Mass>
319.896538

>  <SMILES>
ClC1=CC2=C(OC3=C(O2)C=C(Cl)C(Cl)=C3)C=C1Cl

>  <InChI>
InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H

>  <InChIKey>
HGUFODBRKLSHSI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzodioxins

>  <Subclass>
Benzo-p-dioxins

>  <Parent Level 1>
Dibenzo-p-dioxins

>  <Parent Level 2>
Chlorinated dibenzo-p-dioxins

>  <Parent Level 3>


>  <cLogP>
6.1238

>  <cLogS>
-8.068

>  <Druglikeness>
-2.0981

>  <NP-class probability>
0.14

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC2=C(OC3=C(O2)C=C(Cl)C(Cl)=C3)C=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H

>  <QSAR_READY_SMILES>
ClC1=CC2=C(OC3=C(O2)C=C(Cl)C(Cl)=C3)C=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H4Cl4O2/c13-5-1-9-10(2-6(5)14)18-12-4-8(16)7(15)3-11(12)17-9/h1-4H

>  <DTXSID>
DTXSID2021315

>  <DTXCID>
DTXCID001315

>  <CASRN>
1746-01-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.33E-09

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
4720.63

>  <BOILING_POINT_DEGC_TEST_PRED>
397.401

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.61E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.605

>  <DEVTOX_TEST_PRED>
0.427

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.97E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
161.522

>  <MELTING_POINT_DEGC_TEST_PRED>
223.135

>  <AMES_MUTAGENICITY_TEST_PRED>
0.138

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
2.45E-06

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
118.473

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.60E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.12E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.78E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.08E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
95540.1

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.6991

>  <BOILING_POINT_DEGC_OPERA_PRED>
385.048

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.12E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
60.1008

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.97709

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
3154070

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.60893

>  <MELTING_POINT_DEGC_OPERA_PRED>
303.134

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.52E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.12E-10

$$$$
1,2,3,7,8-Pentachlorodibenzo-p-dioxin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 O 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C 0.866 -3.0 0.0 0
M  V30 12 O -0.866 -2.9999 0.0 0
M  V30 13 C 0.0 -3.4999 0.0 0
M  V30 14 C 1.732 -3.5 0.0 0
M  V30 15 C 0.0 -4.5 0.0 0
M  V30 16 C 1.732 -4.5 0.0 0
M  V30 17 C 0.866 -5.0 0.0 0
M  V30 18 Cl 2.598 -5.0 0.0 0
M  V30 19 Cl 0.866 -6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 8 10
M  V30 20 1 12 13
M  V30 21 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
110

>  <NAME>
1,2,3,7,8-Pentachlorodibenzo-p-dioxin

>  <Molecular Formula>
C12H3O2Cl5

>  <Monoisotopic Mass>
353.857565

>  <SMILES>
ClC1=CC2=C(OC3=CC(Cl)=C(Cl)C=C3O2)C(Cl)=C1Cl

>  <InChI>
InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H

>  <InChIKey>
FSPZPQQWDODWAU-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzodioxins

>  <Subclass>
Benzo-p-dioxins

>  <Parent Level 1>
Dibenzo-p-dioxins

>  <Parent Level 2>
Chlorinated dibenzo-p-dioxins

>  <Parent Level 3>


>  <cLogP>
6.7298

>  <cLogS>
-8.804

>  <Druglikeness>
-2.0981

>  <NP-class probability>
0.14

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC2=C(OC3=CC(Cl)=C(Cl)C=C3O2)C(Cl)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H

>  <QSAR_READY_SMILES>
ClC1=CC2=C(OC3=CC(Cl)=C(Cl)C=C3O2)C(Cl)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H

>  <DTXSID>
DTXSID7052078

>  <DTXCID>
DTXCID2030645

>  <CASRN>
40321-76-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.83E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
8298.51

>  <BOILING_POINT_DEGC_TEST_PRED>
413.577

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.44E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.718

>  <DEVTOX_TEST_PRED>
0.506

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
8.49E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
174.619

>  <MELTING_POINT_DEGC_TEST_PRED>
198.598

>  <AMES_MUTAGENICITY_TEST_PRED>
0.123

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
3.91E-06

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
113.125

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
4.27E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
9.55E-10

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.29E-10

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.68E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
18174.1

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
14.392

>  <BOILING_POINT_DEGC_OPERA_PRED>
400.659

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.88E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
36.2708

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.5254

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1443770

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.63773

>  <MELTING_POINT_DEGC_OPERA_PRED>
236.308

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.38E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.14E-10

$$$$
2,3,4,5-Tetrabromo-6-chlorotoluene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 Br -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 Br 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 Br -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 Cl -1.299 -4.4999 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
111

>  <NAME>
2,3,4,5-Tetrabromo-6-chlorotoluene

>  <Molecular Formula>
C7H3Br4Cl

>  <Monoisotopic Mass>
437.665671

>  <SMILES>
CC1=C(Cl)C(Br)=C(Br)C(Br)=C1Br

>  <InChI>
InChI=1S/C7H3Br4Cl/c1-2-3(8)4(9)5(10)6(11)7(2)12/h1H3

>  <InChIKey>
WMXWTOJJASZOCL-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Chlorobenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.5103

>  <cLogS>
-6.032

>  <Druglikeness>
-3.9813

>  <NP-class probability>
0.23

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=C(Cl)C(Br)=C(Br)C(Br)=C1Br

>  <MS_READY_InChI>
InChI=1S/C7H3Br4Cl/c1-2-3(8)4(9)5(10)6(11)7(2)12/h1H3

>  <QSAR_READY_SMILES>
CC1=C(Cl)C(Br)=C(Br)C(Br)=C1Br

>  <QSAR_READY_InChI>
InChI=1S/C7H3Br4Cl/c1-2-3(8)4(9)5(10)6(11)7(2)12/h1H3

>  <DTXSID>
DTXSID50192686

>  <DTXCID>
DTXCID90115177

>  <CASRN>
39569-21-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.33E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
2094.11

>  <BOILING_POINT_DEGC_TEST_PRED>
358.318

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.43E-08

>  <DENSITY_G/CM^3_TEST_PRED>
2.662

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.48E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
157.877

>  <MELTING_POINT_DEGC_TEST_PRED>
199.415

>  <AMES_MUTAGENICITY_TEST_PRED>
0.024

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
101.524

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.75E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
8.33681

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
9.27E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.68E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.00E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
6621.18

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
20.9498

>  <BOILING_POINT_DEGC_OPERA_PRED>
340.205

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.00082605

>  <OPERA_KM_DAYS_OPERA_PRED>
2.6772

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.21091

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
16501.2

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.32844

>  <MELTING_POINT_DEGC_OPERA_PRED>
50.4971

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00116833

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.71E-07

$$$$
2,3,4,5,6-Pentabromotoluene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 Br -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 Br 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 Br -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 Br -1.299 -4.4999 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
112

>  <NAME>
2,3,4,5,6-Pentabromotoluene

>  <Molecular Formula>
C7H3Br5

>  <Monoisotopic Mass>
481.615155

>  <SMILES>
CC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

>  <InChI>
InChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3

>  <InChIKey>
OZHJEQVYCBTHJT-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Bromobenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.6295

>  <cLogS>
-6.13

>  <Druglikeness>
-4.2499

>  <NP-class probability>
0.36

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

>  <MS_READY_InChI>
InChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3

>  <QSAR_READY_SMILES>
CC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

>  <QSAR_READY_InChI>
InChI=1S/C7H3Br5/c1-2-3(8)5(10)7(12)6(11)4(2)9/h1H3

>  <DTXSID>
DTXSID3025833

>  <DTXCID>
DTXCID205833

>  <CASRN>
87-83-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.21E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
2280.34

>  <BOILING_POINT_DEGC_TEST_PRED>
370.207

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.12E-08

>  <DENSITY_G/CM^3_TEST_PRED>
2.834

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.18E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
158.776

>  <MELTING_POINT_DEGC_TEST_PRED>
219.612

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.049

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
100.707

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.54E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
10.6414

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.68E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.43E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.44E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
270.865

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
49.7475

>  <BOILING_POINT_DEGC_OPERA_PRED>
342.384

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000865193

>  <OPERA_KM_DAYS_OPERA_PRED>
0.744057

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.95373

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
16994.6

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.44634

>  <MELTING_POINT_DEGC_OPERA_PRED>
287.339

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000522938

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.09E-08

$$$$
2,3,4,5,6-Pentabromoethylbenzene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.4951 -3.0 0.0 0
M  V30 2 C 5.1961 -2.2499 0.0 0
M  V30 3 C 5.1961 -0.75 0.0 0
M  V30 4 C 3.8971 -2.9999 0.0 0
M  V30 5 Br 6.4951 0.0 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 Br 3.8971 -4.4999 0.0 0
M  V30 8 C 2.598 -2.25 0.0 0
M  V30 9 Br 3.8971 1.5 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 Br 1.299 -2.9999 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
113

>  <NAME>
2,3,4,5,6-Pentabromoethylbenzene

>  <Molecular Formula>
C8H5Br5

>  <Monoisotopic Mass>
495.630805

>  <SMILES>
CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

>  <InChI>
InChI=1S/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3

>  <InChIKey>
FIAXCDIQXHJNIX-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Bromobenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
6.0451

>  <cLogS>
-6.289

>  <Druglikeness>
-4.47

>  <NP-class probability>
0.71

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

>  <MS_READY_InChI>
InChI=1S/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3

>  <QSAR_READY_SMILES>
CCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

>  <QSAR_READY_InChI>
InChI=1S/C8H5Br5/c1-2-3-4(9)6(11)8(13)7(12)5(3)10/h2H2,1H3

>  <DTXSID>
DTXSID7021782

>  <DTXCID>
DTXCID701782

>  <CASRN>
85-22-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.45E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
721.107

>  <BOILING_POINT_DEGC_TEST_PRED>
377.27

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.17E-07

>  <DENSITY_G/CM^3_TEST_PRED>
2.751

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
8.57E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
170.729

>  <MELTING_POINT_DEGC_TEST_PRED>
174.488

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.002

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
6.82E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
102.648

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.20E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
11.1944

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.96E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.87E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.62E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
335.351

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
11.3238

>  <BOILING_POINT_DEGC_OPERA_PRED>
341.125

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000870523

>  <OPERA_KM_DAYS_OPERA_PRED>
1.04869

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.82765

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
82971.7

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.61863

>  <MELTING_POINT_DEGC_OPERA_PRED>
138.398

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000965838

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
5.93E-10

$$$$
2,3,5,6-Tetrabromo-p-xylene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 Br -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C 1.299 -3.0 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 10 C -3.8971 0.0 0.0 0
M  V30 11 Br -1.299 -4.4999 0.0 0
M  V30 12 Br -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
114

>  <NAME>
2,3,5,6-Tetrabromo-p-xylene

>  <Molecular Formula>
C8H6Br4

>  <Monoisotopic Mass>
417.720294

>  <SMILES>
CC1=C(Br)C(Br)=C(C)C(Br)=C1Br

>  <InChI>
InChI=1S/C8H6Br4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h1-2H3

>  <InChIKey>
RXKOKVQKECXYOT-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Xylenes

>  <Parent Level 1>
p-Xylenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.2482

>  <cLogS>
-5.64

>  <Druglikeness>
-4.2499

>  <NP-class probability>
0.11

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=C(Br)C(Br)=C(C)C(Br)=C1Br

>  <MS_READY_InChI>
InChI=1S/C8H6Br4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h1-2H3

>  <QSAR_READY_SMILES>
CC1=C(Br)C(Br)=C(C)C(Br)=C1Br

>  <QSAR_READY_InChI>
InChI=1S/C8H6Br4/c1-3-5(9)7(11)4(2)8(12)6(3)10/h1-2H3

>  <DTXSID>
DTXSID8052697

>  <DTXCID>
DTXCID2031295

>  <CASRN>
23488-38-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.55E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
2506.11

>  <BOILING_POINT_DEGC_TEST_PRED>
349.973

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.48E-07

>  <DENSITY_G/CM^3_TEST_PRED>
2.533

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.38E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
154.475

>  <MELTING_POINT_DEGC_TEST_PRED>
223.904

>  <AMES_MUTAGENICITY_TEST_PRED>
0.1

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
101.713

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
5.68E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
7.26106

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
9.71E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.51E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.11E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3857.82

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
23.6768

>  <BOILING_POINT_DEGC_OPERA_PRED>
356.347

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000011642

>  <OPERA_KM_DAYS_OPERA_PRED>
2.08003

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.0032

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
8189.54

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.58957

>  <MELTING_POINT_DEGC_OPERA_PRED>
165.13

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0213853

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.60E-07

$$$$
Allyl 2,4,6-tribromophenyl ether
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 Br 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -2.0 0.0 0
M  V30 11 Br 6.0621 -2.0 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 12 13
M  V30 13 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
115

>  <NAME>
Allyl 2,4,6-tribromophenyl ether

>  <Molecular Formula>
C9H7OBr3

>  <Monoisotopic Mass>
367.804698

>  <SMILES>
BrC1=CC(Br)=C(OCC=C)C(Br)=C1

>  <InChI>
InChI=1S/C9H7Br3O/c1-2-3-13-9-7(11)4-6(10)5-8(9)12/h2,4-5H,1,3H2

>  <InChIKey>
RZLLIOPGUFOWOD-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenol ethers

>  <Subclass>


>  <Parent Level 1>
Phenol ethers

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.4404

>  <cLogS>
-4.645

>  <Druglikeness>
-9.5453

>  <NP-class probability>
0.39

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
BrC1=CC(Br)=C(OCC=C)C(Br)=C1

>  <MS_READY_InChI>
InChI=1S/C9H7Br3O/c1-2-3-13-9-7(11)4-6(10)5-8(9)12/h2,4-5H,1,3H2

>  <QSAR_READY_SMILES>
BrC1=CC(Br)=C(OCC=C)C(Br)=C1

>  <QSAR_READY_InChI>
InChI=1S/C9H7Br3O/c1-2-3-13-9-7(11)4-6(10)5-8(9)12/h2,4-5H,1,3H2

>  <DTXSID>
DTXSID3044918

>  <DTXCID>
DTXCID1024918

>  <CASRN>
3278-89-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.34E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
281.19

>  <BOILING_POINT_DEGC_TEST_PRED>
350.795

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.82E-07

>  <DENSITY_G/CM^3_TEST_PRED>
2.382

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
8.38E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
154.084

>  <MELTING_POINT_DEGC_TEST_PRED>
93.087

>  <AMES_MUTAGENICITY_TEST_PRED>
0.286

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
111.099

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.26E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
4.32514

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.33E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.38E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.85E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
2587.33

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35542

>  <BOILING_POINT_DEGC_OPERA_PRED>
328.331

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000470176

>  <OPERA_KM_DAYS_OPERA_PRED>
1.79871

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.815

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
4743.5

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.84861

>  <MELTING_POINT_DEGC_OPERA_PRED>
62.1239

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00364149

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000046176

$$$$
2-Bromoallyl(2,4,6-tribromophenyl) ether
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 O 2.598 0.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 Br 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -2.0 0.0 0
M  V30 11 Br 6.0621 -2.0 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 Br 0.866 1.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 12 13
M  V30 13 2 12 14
M  V30 14 1 7 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
116

>  <NAME>
2-Bromoallyl(2,4,6-tribromophenyl) ether

>  <Molecular Formula>
C9H6OBr4

>  <Monoisotopic Mass>
445.715209

>  <SMILES>
BrC(=C)COC1=C(Br)C=C(Br)C=C1Br

>  <InChI>
InChI=1S/C9H6Br4O/c1-5(10)4-14-9-7(12)2-6(11)3-8(9)13/h2-3H,1,4H2

>  <InChIKey>
RLPZXGWCSHFKJI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenol ethers

>  <Subclass>


>  <Parent Level 1>
Phenol ethers

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.033

>  <cLogS>
-5.478

>  <Druglikeness>
-8.8653

>  <NP-class probability>
0.36

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
BrC(=C)COC1=C(Br)C=C(Br)C=C1Br

>  <MS_READY_InChI>
InChI=1S/C9H6Br4O/c1-5(10)4-14-9-7(12)2-6(11)3-8(9)13/h2-3H,1,4H2

>  <QSAR_READY_SMILES>
BrC(=C)COC1=C(Br)C=C(Br)C=C1Br

>  <QSAR_READY_InChI>
InChI=1S/C9H6Br4O/c1-5(10)4-14-9-7(12)2-6(11)3-8(9)13/h2-3H,1,4H2

>  <DTXSID>
DTXSID00904130

>  <DTXCID>
DTXCID101332013

>  <CASRN>
99717-56-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.06E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3808.12

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.73663

>  <BOILING_POINT_DEGC_OPERA_PRED>
328.997

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000100416

>  <OPERA_KM_DAYS_OPERA_PRED>
3.9115

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.91436

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
17853.9

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.1432

>  <MELTING_POINT_DEGC_OPERA_PRED>
57.936

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000225532

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
7.72E-06

$$$$
Pentabromobenzene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 Br -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 Br 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 Br -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 Br -1.299 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
117

>  <NAME>
Pentabromobenzene

>  <Molecular Formula>
C6HBr5

>  <Monoisotopic Mass>
467.599505

>  <SMILES>
BrC1=CC(Br)=C(Br)C(Br)=C1Br

>  <InChI>
InChI=1S/C6HBr5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H

>  <InChIKey>
LLVVSBBXENOOQY-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Bromobenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.2856

>  <cLogS>
-5.786

>  <Druglikeness>
-4.1475

>  <NP-class probability>
0.32

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
BrC1=CC(Br)=C(Br)C(Br)=C1Br

>  <MS_READY_InChI>
InChI=1S/C6HBr5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H

>  <QSAR_READY_SMILES>
BrC1=CC(Br)=C(Br)C(Br)=C1Br

>  <QSAR_READY_InChI>
InChI=1S/C6HBr5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H

>  <DTXSID>
DTXSID90209646

>  <DTXCID>
DTXCID40132137

>  <CASRN>
608-90-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.74E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
1967.89

>  <BOILING_POINT_DEGC_TEST_PRED>
354.694

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.10E-07

>  <DENSITY_G/CM^3_TEST_PRED>
3.047

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.33E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
151.802

>  <MELTING_POINT_DEGC_TEST_PRED>
177.556

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.04

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
100.105

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.08E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
12.5026

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
8.99E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.47E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.07E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1967.5

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
29.9331

>  <BOILING_POINT_DEGC_OPERA_PRED>
337.188

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000872642

>  <OPERA_KM_DAYS_OPERA_PRED>
4.18913

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.92662

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
3209.45

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.73463

>  <MELTING_POINT_DEGC_OPERA_PRED>
160.548

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00192535

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.01E-07

$$$$
Hexabromobenzene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 Br -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 Br 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 Br -3.8971 0.0 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 Br -1.299 -4.4999 0.0 0
M  V30 12 Br -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
118

>  <NAME>
Hexabromobenzene

>  <Molecular Formula>
C6Br6

>  <Monoisotopic Mass>
545.510016

>  <SMILES>
BrC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

>  <InChI>
InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9

>  <InChIKey>
CAYGQBVSOZLICD-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Bromobenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
6.0108

>  <cLogS>
-6.62

>  <Druglikeness>
-4.1475

>  <NP-class probability>
0.32

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
BrC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

>  <MS_READY_InChI>
InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9

>  <QSAR_READY_SMILES>
BrC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

>  <QSAR_READY_InChI>
InChI=1S/C6Br6/c7-1-2(8)4(10)6(12)5(11)3(1)9

>  <DTXSID>
DTXSID1024128

>  <DTXCID>
DTXCID404128

>  <CASRN>
87-82-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
8.89E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
2254.24

>  <BOILING_POINT_DEGC_TEST_PRED>
372.977

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.04E-08

>  <DENSITY_G/CM^3_TEST_PRED>
3.132

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
8.59E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
163.906

>  <MELTING_POINT_DEGC_TEST_PRED>
226.053

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.112

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000303389

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
96.321

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.59E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.38E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.24E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.73E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1001.89

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
69.5134

>  <BOILING_POINT_DEGC_OPERA_PRED>
343.436

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.00316583

>  <OPERA_KM_DAYS_OPERA_PRED>
2.69133

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.25573

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
3266.86

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.06839

>  <MELTING_POINT_DEGC_OPERA_PRED>
325.728

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.30E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.93E-10

$$$$
2,3,4,5,6-Pentabromobenzyl alcohol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.4951 -3.0 0.0 0
M  V30 2 C 5.1961 -2.2499 0.0 0
M  V30 3 C 5.1961 -0.75 0.0 0
M  V30 4 C 3.8971 -2.9999 0.0 0
M  V30 5 Br 6.4951 0.0 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 Br 3.8971 -4.4999 0.0 0
M  V30 8 C 2.598 -2.25 0.0 0
M  V30 9 Br 3.8971 1.5 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 Br 1.299 -2.9999 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 O 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
119

>  <NAME>
2,3,4,5,6-Pentabromobenzyl alcohol

>  <Molecular Formula>
C7H3OBr5

>  <Monoisotopic Mass>
497.61007

>  <SMILES>
OCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

>  <InChI>
InChI=1S/C7H3Br5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2

>  <InChIKey>
KKWHDMUCBWSKGL-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzyl alcohols

>  <Parent Level 1>
Benzyl alcohols

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.6883

>  <cLogS>
-5.67

>  <Druglikeness>
-4.0356

>  <NP-class probability>
0.08

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
OCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

>  <MS_READY_InChI>
InChI=1S/C7H3Br5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2

>  <QSAR_READY_SMILES>
OCC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

>  <QSAR_READY_InChI>
InChI=1S/C7H3Br5O/c8-3-2(1-13)4(9)6(11)7(12)5(3)10/h13H,1H2

>  <DTXSID>
DTXSID00370053

>  <DTXCID>
DTXCID40321089

>  <CASRN>
79415-41-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.66E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
274.157

>  <BOILING_POINT_DEGC_TEST_PRED>
410.298

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.47E-06

>  <DENSITY_G/CM^3_TEST_PRED>
2.9

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.78E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
181.743

>  <MELTING_POINT_DEGC_TEST_PRED>
178.743

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.013

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000347536

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
114.747

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.66E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
33.8065

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.15E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.53E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.02E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
2771.71

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.214

>  <BOILING_POINT_DEGC_OPERA_PRED>
331.018

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.00273098

>  <OPERA_KM_DAYS_OPERA_PRED>
0.106651

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.6561

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
10386.8

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.05302

>  <MELTING_POINT_DEGC_OPERA_PRED>
163.381

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.22E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.07E-05

$$$$
2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 7.7942 -3.0 0.0 0
M  V30 2 C 7.7942 -2.0 0.0 0
M  V30 3 C 8.6602 -1.5 0.0 0
M  V30 4 C 6.9282 -1.4999 0.0 0
M  V30 5 Br 9.5262 -2.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 Br 6.0621 -1.9999 0.0 0
M  V30 8 C 6.9282 -0.5 0.0 0
M  V30 9 Br 9.5262 0.0 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 O 6.0621 0.9999 0.0 0
M  V30 13 O 5.1961 -0.5 0.0 0
M  V30 14 C 4.3301 0.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 3.4641 -1.5 0.0 0
M  V30 18 C 1.732 -0.5 0.0 0
M  V30 19 C 4.3301 -2.0 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 15 14 CFG=1
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 20 21
M  V30 21 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
120

>  <NAME>
2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate

>  <Molecular Formula>
C15H18O2Br4

>  <Monoisotopic Mass>
545.804024

>  <SMILES>
CCCCC(CC)COC(=O)C1=C(Br)C(Br)=C(Br)C(Br)=C1

>  <InChI>
InChI=1S/C15H18Br4O2/c1-3-5-6-9(4-2)8-21-15(20)10-7-11(16)13(18)14(19)12(10)17/h7,9H,3-6,8H2,1-2H3/t9-/m0/s1

>  <InChIKey>
HVDXCGSGEQKWGB-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzoic acids and derivatives

>  <Parent Level 1>
Benzoic acid esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
7.37

>  <cLogS>
-6.903

>  <Druglikeness>
-7.4514

>  <NP-class probability>
0.48

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCCCC(CC)COC(=O)C1=C(Br)C(Br)=C(Br)C(Br)=C1

>  <MS_READY_InChI>
InChI=1S/C15H18Br4O2/c1-3-5-6-9(4-2)8-21-15(20)10-7-11(16)13(18)14(19)12(10)17/h7,9H,3-6,8H2,1-2H3/t9-/m0/s1

>  <QSAR_READY_SMILES>
CCCCC(CC)COC(=O)C1=C(Br)C(Br)=C(Br)C(Br)=C1

>  <QSAR_READY_InChI>
InChI=1S/C15H18Br4O2/c1-3-5-6-9(4-2)8-21-15(20)10-7-11(16)13(18)14(19)12(10)17/h7,9H,3-6,8H2,1-2H3/t9-/m0/s1

>  <DTXSID>
DTXSID9052686

>  <DTXCID>
DTXCID3031284

>  <CASRN>
183658-27-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
8.14E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
230.675

>  <BOILING_POINT_DEGC_TEST_PRED>
434.389

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.44E-07

>  <DENSITY_G/CM^3_TEST_PRED>
2.225

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.11E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
217.691

>  <MELTING_POINT_DEGC_TEST_PRED>
147.508

>  <AMES_MUTAGENICITY_TEST_PRED>
0.026

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000414954

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
118.895

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.14E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
46.4515

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.13E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.02E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.37E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1656.22

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35802

>  <BOILING_POINT_DEGC_OPERA_PRED>
379.467

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000734389

>  <OPERA_KM_DAYS_OPERA_PRED>
0.247346

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.5737

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
12522

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.18942

>  <MELTING_POINT_DEGC_OPERA_PRED>
41.9394

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
9.52E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.72E-06

$$$$
syn-Dechlorane plus
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.9135 -0.0932 0.0 0
M  V30 4 C -0.1045 -1.4945 0.0 0
M  V30 5 Cl -1.1214 0.8848 0.0 0
M  V30 6 C -1.5826 -0.8364 0.0 0
M  V30 7 Cl 0.826 -1.8606 0.0 0
M  V30 8 C -1.0826 -1.7024 0.0 0
M  V30 9 C -0.7632 -2.5977 0.0 0 CFG=2
M  V30 10 Cl -2.4774 -0.3898 0.0 0
M  V30 11 C -1.9617 -2.0641 0.0 0 CFG=1
M  V30 12 Cl -1.9192 -2.4742 0.0 0
M  V30 13 Cl -1.0964 -2.8406 0.0 0
M  V30 14 C -0.5746 -3.5292 0.0 0
M  V30 15 C -2.7801 -2.5472 0.0 0
M  V30 16 C -0.9814 -4.4427 0.0 0
M  V30 17 C -3.1869 -3.4608 0.0 0
M  V30 18 C -1.9149 -4.8011 0.0 0 CFG=2
M  V30 19 C -2.8285 -4.3944 0.0 0 CFG=1
M  V30 20 C -2.0195 -5.7956 0.0 0
M  V30 21 C -3.4976 -5.1375 0.0 0
M  V30 22 Cl -1.0889 -6.1618 0.0 0
M  V30 23 C -2.6798 -6.8994 0.0 0
M  V30 24 C -2.9976 -6.0035 0.0 0
M  V30 25 Cl -4.3924 -4.691 0.0 0
M  V30 26 C -3.876 -6.3668 0.0 0
M  V30 27 Cl -2.5973 -7.8648 0.0 0
M  V30 28 Cl -3.8262 -6.7735 0.0 0
M  V30 29 Cl -3.0154 -7.1345 0.0 0
M  V30 30 Cl -4.6487 -6.9514 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=1
M  V30 14 1 11 15 CFG=1
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 18 16 CFG=1
M  V30 18 1 19 17 CFG=1
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 6 8
M  V30 31 1 9 11
M  V30 32 1 18 19
M  V30 33 1 21 24
M  V30 34 2 23 26
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 9 11 18 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
121

>  <NAME>
syn-Dechlorane plus

>  <Molecular Formula>
C18H12Cl12

>  <Monoisotopic Mass>
647.720124

>  <SMILES>
C1C[C@H]2[C@@H](CC[C@H]3[C@@H]1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl

>  <InChI>
InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2/t5-,6+,7+,8-,13?,14?,15?,16?

>  <InChIKey>
UGQQAJOWXNCOPY-HYXMNYRASA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organohalogen compounds

>  <Class>
Vinyl halides

>  <Subclass>
Vinyl chlorides

>  <Parent Level 1>
Vinyl chlorides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
9.9698

>  <cLogS>
-10.318

>  <Druglikeness>
-1.5445

>  <NP-class probability>
0.27

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
anti-Dechlorane plus
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.9135 -0.0932 0.0 0
M  V30 4 C -0.1045 -1.4945 0.0 0
M  V30 5 Cl -1.1214 0.8848 0.0 0
M  V30 6 C -1.5826 -0.8364 0.0 0
M  V30 7 Cl 0.826 -1.8606 0.0 0
M  V30 8 C -1.0826 -1.7024 0.0 0
M  V30 9 C -0.7632 -2.5977 0.0 0
M  V30 10 Cl -2.4774 -0.3898 0.0 0
M  V30 11 C -1.9617 -2.0641 0.0 0
M  V30 12 Cl -1.9192 -2.4742 0.0 0
M  V30 13 Cl -1.0964 -2.8406 0.0 0
M  V30 14 C -0.5746 -3.5292 0.0 0
M  V30 15 C -2.7801 -2.5472 0.0 0
M  V30 16 C -0.9814 -4.4427 0.0 0
M  V30 17 C -3.1869 -3.4608 0.0 0
M  V30 18 C -1.9149 -4.8011 0.0 0
M  V30 19 C -2.8285 -4.3944 0.0 0
M  V30 20 C -2.0195 -5.7956 0.0 0
M  V30 21 C -3.4976 -5.1375 0.0 0
M  V30 22 Cl -1.0889 -6.1618 0.0 0
M  V30 23 C -2.6798 -6.8994 0.0 0
M  V30 24 C -2.9976 -6.0035 0.0 0
M  V30 25 Cl -4.3924 -4.691 0.0 0
M  V30 26 C -3.876 -6.3668 0.0 0
M  V30 27 Cl -2.5973 -7.8648 0.0 0
M  V30 28 Cl -3.8262 -6.7735 0.0 0
M  V30 29 Cl -3.0154 -7.1345 0.0 0
M  V30 30 Cl -4.6487 -6.9514 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 26 30
M  V30 30 1 6 8
M  V30 31 1 9 11
M  V30 32 1 18 19
M  V30 33 1 21 24
M  V30 34 2 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
122

>  <NAME>
anti-Dechlorane plus

>  <Molecular Formula>
C18H12Cl12

>  <Monoisotopic Mass>
647.720124

>  <SMILES>
ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl

>  <InChI>
InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2

>  <InChIKey>
UGQQAJOWXNCOPY-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organohalogen compounds

>  <Class>
Vinyl halides

>  <Subclass>
Vinyl chlorides

>  <Parent Level 1>
Vinyl chlorides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
9.9698

>  <cLogS>
-10.318

>  <Druglikeness>
-1.5445

>  <NP-class probability>
0.27

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl

>  <MS_READY_InChI>
InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2

>  <QSAR_READY_SMILES>
ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl

>  <QSAR_READY_InChI>
InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2

>  <DTXSID>
DTXSID7027750

>  <DTXCID>
DTXCID607750

>  <CASRN>
13560-89-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.73E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
1492.79

>  <BOILING_POINT_DEGC_TEST_PRED>
449.437

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.21E-09

>  <DENSITY_G/CM^3_TEST_PRED>
2.077

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.51E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
252.069

>  <MELTING_POINT_DEGC_TEST_PRED>
201.252

>  <AMES_MUTAGENICITY_TEST_PRED>
0.164

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00216272

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.01E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.33E-10

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.87E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3398.27

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
543.241

>  <BOILING_POINT_DEGC_OPERA_PRED>
469.402

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.76E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
52.4176

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6775

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
83032.6

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.37302

>  <MELTING_POINT_DEGC_OPERA_PRED>
182.93

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.70E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.84E-14

$$$$
alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 4.3301 1.0 0.0 0
M  V30 4 C 3.4641 -0.4999 0.0 0
M  V30 5 Br 5.1961 1.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 Br 1.732 -1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 Br 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
123

>  <NAME>
alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane

>  <Molecular Formula>
C8H12Br4

>  <Monoisotopic Mass>
423.767244

>  <SMILES>
BrCC(Br)C1CCC(Br)C(Br)C1

>  <InChI>
InChI=1S/C8H12Br4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h5-8H,1-4H2

>  <InChIKey>
PQRRSJBLKOPVJV-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organohalogen compounds

>  <Class>
Alkyl halides

>  <Subclass>
Cyclohexyl halides

>  <Parent Level 1>
Cyclohexyl halides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.2803

>  <cLogS>
-4.53

>  <Druglikeness>
-16.012

>  <NP-class probability>
0.44

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
BrCC(Br)C1CCC(Br)C(Br)C1

>  <MS_READY_InChI>
InChI=1S/C8H12Br4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h5-8H,1-4H2

>  <QSAR_READY_SMILES>
BrCC(Br)C1CCC(Br)C(Br)C1

>  <QSAR_READY_InChI>
InChI=1S/C8H12Br4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h5-8H,1-4H2

>  <DTXSID>
DTXSID8024947

>  <DTXCID>
DTXCID204947

>  <CASRN>
3322-93-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.64E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
133.968

>  <BOILING_POINT_DEGC_TEST_PRED>
293.453

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.04E-07

>  <DENSITY_G/CM^3_TEST_PRED>
2.314

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.01E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
168.369

>  <MELTING_POINT_DEGC_TEST_PRED>
55.466

>  <AMES_MUTAGENICITY_TEST_PRED>
0.855

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00401791

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
44.531

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
82.911

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.34E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
30.8319

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.0021727

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.10E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.60E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1396.09

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
39.6827

>  <BOILING_POINT_DEGC_OPERA_PRED>
309.2

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.22E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
3.02107

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.42433

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2570.33

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.1457

>  <MELTING_POINT_DEGC_OPERA_PRED>
20.1267

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.106251

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.65E-05

$$$$
1,2,5,6-Tetrabromocyclooctane
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C 0.1957 -2.2371 0.0 0
M  V30 4 C -1.19 0.1631 0.0 0
M  V30 5 Br 1.6446 -2.6253 0.0 0
M  V30 6 C -0.7173 -3.4271 0.0 0
M  V30 7 C -2.6771 -0.0326 0.0 0
M  V30 8 C -2.2045 -3.6229 0.0 0
M  V30 9 C -3.5903 -1.2226 0.0 0
M  V30 10 C -3.3945 -2.7098 0.0 0
M  V30 11 Br -5.0392 -0.8344 0.0 0
M  V30 12 Br -4.6935 -3.4598 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
124

>  <NAME>
1,2,5,6-Tetrabromocyclooctane

>  <Molecular Formula>
C8H12Br4

>  <Monoisotopic Mass>
423.767244

>  <SMILES>
BrC1CCC(Br)C(Br)CCC1Br

>  <InChI>
InChI=1S/C8H12Br4/c9-5-1-2-6(10)8(12)4-3-7(5)11/h5-8H,1-4H2

>  <InChIKey>
RZLXIANUDLLFHN-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organohalogen compounds

>  <Class>
Organobromides

>  <Subclass>


>  <Parent Level 1>
Organobromides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.8844

>  <cLogS>
-4.566

>  <Druglikeness>
-12.162

>  <NP-class probability>
0.55

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
BrC1CCC(Br)C(Br)CCC1Br

>  <MS_READY_InChI>
InChI=1S/C8H12Br4/c9-5-1-2-6(10)8(12)4-3-7(5)11/h5-8H,1-4H2

>  <QSAR_READY_SMILES>
BrC1CCC(Br)C(Br)CCC1Br

>  <QSAR_READY_InChI>
InChI=1S/C8H12Br4/c9-5-1-2-6(10)8(12)4-3-7(5)11/h5-8H,1-4H2

>  <DTXSID>
DTXSID0052750

>  <DTXCID>
DTXCID5031260

>  <CASRN>
3194-57-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.50E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
288.403

>  <BOILING_POINT_DEGC_TEST_PRED>
289.286

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.05E-07

>  <DENSITY_G/CM^3_TEST_PRED>
2.372

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.99E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
170.147

>  <MELTING_POINT_DEGC_TEST_PRED>
80.443

>  <AMES_MUTAGENICITY_TEST_PRED>
0.572

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00620869

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
49.17

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
81.858

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
9.27E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
26.7301

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00398107

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.10E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.74E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1017.8

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
152.896

>  <BOILING_POINT_DEGC_OPERA_PRED>
309.204

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.26E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
3.00033

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.42433

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2578.09

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.13749

>  <MELTING_POINT_DEGC_OPERA_PRED>
72.9079

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0752377

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.64E-05

$$$$
1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 1.4287 -1.9742 0.0 0
M  V30 2 C 2.4896 -0.9133 0.0 0
M  V30 3 Br 2.8779 -2.3625 0.0 0
M  V30 4 C 1.2993 0.0 0.0 0
M  V30 5 C 3.9771 -0.7175 0.0 0
M  V30 6 Cl -0.0305 0.5834 0.0 0
M  V30 7 C 1.1035 1.4875 0.0 0
M  V30 8 C 0.0 -0.7501 0.0 0
M  V30 9 C 4.8905 0.4727 0.0 0
M  V30 10 Cl 0.0426 2.5484 0.0 0
M  V30 11 Cl -0.4084 1.1905 0.0 0
M  V30 12 C 2.0168 2.6778 0.0 0
M  V30 13 C -1.3706 -0.1399 0.0 0
M  V30 14 C -0.1568 -2.2423 0.0 0
M  V30 15 C 4.6946 1.9603 0.0 0
M  V30 16 Cl 2.0168 4.1781 0.0 0
M  V30 17 Cl 0.7175 3.4279 0.0 0
M  V30 18 C 3.5043 2.8736 0.0 0
M  V30 19 C -2.3745 -1.2549 0.0 0
M  V30 20 C -1.6243 -2.5542 0.0 0
M  V30 21 Cl 3.8927 4.3228 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 2 14 20
M  V30 20 1 18 21
M  V30 21 1 15 18
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
125

>  <NAME>
1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane

>  <Molecular Formula>
C13H12Br2Cl6

>  <Monoisotopic Mass>
535.743684

>  <SMILES>
C1CC(C(C(C(C(C1)(Br)Br)(C2C=CC=C2)Cl)(Cl)Cl)(Cl)Cl)Cl

>  <InChI>
InChI=1S/C13H12Br2Cl6/c14-10(15)7-3-6-9(16)12(18,19)13(20,21)11(10,17)8-4-1-2-5-8/h1-2,4-5,8-9H,3,6-7H2

>  <InChIKey>
OZQOUGTVRWVFRK-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organohalogen compounds

>  <Class>
Organochlorides

>  <Subclass>


>  <Parent Level 1>
Organochlorides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
7.3486

>  <cLogS>
-7.05

>  <Druglikeness>
-11.608

>  <NP-class probability>
0.55

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
alpha-Amylcinnamaldehyde
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 2.598 3.0 0.0 0
M  V30 12 C 1.732 1.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 1.732 2.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4 CFG=2
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
126

>  <NAME>
alpha-Amylcinnamaldehyde

>  <Molecular Formula>
C14H18O

>  <Monoisotopic Mass>
202.135765

>  <SMILES>
CCCCCC(C=O)=CC1=CC=CC=C1

>  <InChI>
InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3

>  <InChIKey>
HMKKIXGYKWDQSV-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Phenylpropanoids and polyketides

>  <Class>
Cinnamaldehydes

>  <Subclass>


>  <Parent Level 1>
Cinnamaldehydes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.0352

>  <cLogS>
-3.436

>  <Druglikeness>
-13.793

>  <NP-class probability>
0.95

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCCCCC(C=O)=CC1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3

>  <QSAR_READY_SMILES>
CCCCCC(C=O)=CC1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C14H18O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11-12H,2-3,5,10H2,1H3

>  <DTXSID>
DTXSID8029157

>  <DTXCID>
DTXCID409157

>  <CASRN>
122-40-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.54E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
306.336

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.95E-06

>  <DENSITY_G/CM^3_TEST_PRED>
0.971

>  <DEVTOX_TEST_PRED>
0.487

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.40E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
128.398

>  <MELTING_POINT_DEGC_TEST_PRED>
33.367

>  <AMES_MUTAGENICITY_TEST_PRED>
0.066

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.018239

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
35.725

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000011246

>  <VISCOSITY_CP_CP_TEST_PRED>
5.08159

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00149279

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000286418

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.52E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
540.918

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.5284

>  <BOILING_POINT_DEGC_OPERA_PRED>
276.477

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.03E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
0.605863

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.41856

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
359.358

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.98997

>  <MELTING_POINT_DEGC_OPERA_PRED>
79.1152

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00476499

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000810369

$$$$
trans-Cinnamaldehyde
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.25 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
127

>  <NAME>
trans-Cinnamaldehyde

>  <Molecular Formula>
C9H8O

>  <Monoisotopic Mass>
132.057515

>  <SMILES>
O=C\C=C\C1=CC=CC=C1

>  <InChI>
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H

>  <InChIKey>
KJPRLNWUNMBNBZ-QPJJXVBHSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Phenylpropanoids and polyketides

>  <Class>
Cinnamaldehydes

>  <Subclass>


>  <Parent Level 1>
Cinnamaldehydes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.6112

>  <cLogS>
-2.232

>  <Druglikeness>
-5.3892

>  <NP-class probability>
-

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
O=CC=CC1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H

>  <QSAR_READY_SMILES>
O=CC=CC1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H

>  <DTXSID>
DTXSID6024834

>  <DTXCID>
DTXCID504834

>  <CASRN>
14371-10-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.80E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
230.69

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000117761

>  <DENSITY_G/CM^3_TEST_PRED>
1.03

>  <DEVTOX_TEST_PRED>
0.567

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.31E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
95.965

>  <MELTING_POINT_DEGC_TEST_PRED>
47.377

>  <AMES_MUTAGENICITY_TEST_PRED>
0.594

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0179061

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
35.034

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000239332

>  <VISCOSITY_CP_CP_TEST_PRED>
1.33352

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.0260016

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00792501

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.80E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8.70758

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.81723

>  <BOILING_POINT_DEGC_OPERA_PRED>
245.978

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
6.57E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
0.513347

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
4.82822

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
66.9829

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.89921

>  <MELTING_POINT_DEGC_OPERA_PRED>
-6.93975

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0290401

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0107571

$$$$
Citral (Geranial)
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 0.866 0.0 0.0 0
M  V30 10 C 0.866 1.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
128

>  <NAME>
Citral (Geranial)

>  <Molecular Formula>
C10H16O

>  <Monoisotopic Mass>
152.120115

>  <SMILES>
CC(C)=CCC\C(C)=C\C=O

>  <InChI>
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3

>  <InChIKey>
WTEVQBCEXWBHNA-JXMROGBWSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Monoterpenoids

>  <Parent Level 1>
Acyclic monoterpenoids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.273

>  <cLogS>
-2.104

>  <Druglikeness>
-7.3057

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)=CCCC(C)=CC=O

>  <MS_READY_InChI>
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3

>  <QSAR_READY_SMILES>
CC(C)=CCCC(C)=CC=O

>  <QSAR_READY_InChI>
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3

>  <DTXSID>
DTXSID20881217

>  <DTXCID>
DTXCID40209373

>  <CASRN>
141-27-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.40E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.16E-10

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
21.8874

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.51242

>  <BOILING_POINT_DEGC_OPERA_PRED>
228.008

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.53E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
0.123944

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
5.00985

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
91.635

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.99753

>  <MELTING_POINT_DEGC_OPERA_PRED>
12.1481

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.64336

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0086826

$$$$
1-Fluronaphthalene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 C -2.598 -0.7499 0.0 0
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C -2.598 -2.2499 0.0 0
M  V30 9 C -3.8971 0.0 0.0 0
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 C -3.8971 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 7 8
M  V30 12 2 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
129

>  <NAME>
1-Fluronaphthalene

>  <Molecular Formula>
C10H7F

>  <Monoisotopic Mass>
146.053178

>  <SMILES>
FC1=C2C=CC=CC2=CC=C1

>  <InChI>
InChI=1S/C10H7F/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

>  <InChIKey>
CWLKTJOTWITYSI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>


>  <Parent Level 1>
Naphthalenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.9548

>  <cLogS>
-3.536

>  <Druglikeness>
-3.6975

>  <NP-class probability>
-

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
FC1=C2C=CC=CC2=CC=C1

>  <MS_READY_InChI>
InChI=1S/C10H7F/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

>  <QSAR_READY_SMILES>
FC1=C2C=CC=CC2=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C10H7F/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

>  <DTXSID>
DTXSID7059808

>  <DTXCID>
DTXCID1038454

>  <CASRN>
321-38-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.02E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
91.622

>  <BOILING_POINT_DEGC_TEST_PRED>
236.536

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.89E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.167

>  <DEVTOX_TEST_PRED>
0.44

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000034914

>  <FLASH_POINT_DEGC_TEST_PRED>
95.58

>  <MELTING_POINT_DEGC_TEST_PRED>
57.711

>  <AMES_MUTAGENICITY_TEST_PRED>
0.864

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
36.643

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
124.772

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.00018578

>  <VISCOSITY_CP_CP_TEST_PRED>
3.99945

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.0467735

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00149624

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.75E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
11.5757

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54545

>  <BOILING_POINT_DEGC_OPERA_PRED>
214.995

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.53E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
0.12723

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
4.43403

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1695.2

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.45075

>  <MELTING_POINT_DEGC_OPERA_PRED>
-8.73288

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0584856

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000355276

$$$$
alpha-Hexylcinnamaldehyde
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 C 5.1961 -1.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 4.3301 -1.9999 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 4.3301 -2.9999 0.0 0
M  V30 9 C 3.4641 -1.4999 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 3.4641 -3.4999 0.0 0
M  V30 12 C 2.598 -1.9999 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 2.598 -2.9999 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 15 16
M  V30 16 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
130

>  <NAME>
alpha-Hexylcinnamaldehyde

>  <Molecular Formula>
C15H20O

>  <Monoisotopic Mass>
216.151415

>  <SMILES>
CCCCCC/C(=C\C1=CC=CC=C1)/C=O

>  <InChI>
InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3

>  <InChIKey>
GUUHFMWKWLOQMM-NTCAYCPXSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Phenylpropanoids and polyketides

>  <Class>
Cinnamaldehydes

>  <Subclass>


>  <Parent Level 1>
Cinnamaldehydes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.4896

>  <cLogS>
-3.706

>  <Druglikeness>
-18.933

>  <NP-class probability>
0.98

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
Lilial
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0 CFG=2
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 2.598 -2.25 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -2.2499 0.0 0
M  V30 9 C -2.598 -0.7499 0.0 0
M  V30 10 C -1.299 -2.9999 0.0 0
M  V30 11 C -2.598 -2.2499 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 C -3.1471 -4.299 0.0 0
M  V30 14 C -5.1961 -3.7499 0.0 0
M  V30 15 C -4.6471 -1.7009 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 3 2
M  V30 3 1 3 4
M  V30 4 1 3 5 CFG=1
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 11 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 10 11
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
131

>  <NAME>
Lilial

>  <Molecular Formula>
C14H20O

>  <Monoisotopic Mass>
204.151415

>  <SMILES>
CC(CC1=CC=C(C=C1)C(C)(C)C)C=O

>  <InChI>
InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3/t11-/m0/s1

>  <InChIKey>
SDQFDHOLCGWZPU-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenylpropanes

>  <Parent Level 1>
Phenylpropanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.5347

>  <cLogS>
-3.417

>  <Druglikeness>
-8.9243

>  <NP-class probability>
0.55

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(CC1=CC=C(C=C1)C(C)(C)C)C=O

>  <MS_READY_InChI>
InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3/t11-/m0/s1

>  <QSAR_READY_SMILES>
CC(CC1=CC=C(C=C1)C(C)(C)C)C=O

>  <QSAR_READY_InChI>
InChI=1S/C14H20O/c1-11(10-15)9-12-5-7-13(8-6-12)14(2,3)4/h5-8,10-11H,9H2,1-4H3/t11-/m0/s1

>  <DTXSID>
DTXSID9026500

>  <DTXCID>
DTXCID606500

>  <CASRN>
80-54-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.25E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
282.346

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.23E-06

>  <DENSITY_G/CM^3_TEST_PRED>
0.918

>  <DEVTOX_TEST_PRED>
0.647

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.45E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
121.996

>  <MELTING_POINT_DEGC_TEST_PRED>
15.604

>  <AMES_MUTAGENICITY_TEST_PRED>
0.074

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0107399

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
30.286

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
123.174

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.79E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
4.32514

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00279898

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000154525

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.97E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
678.369

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.72259

>  <BOILING_POINT_DEGC_OPERA_PRED>
278.391

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000289012

>  <OPERA_KM_DAYS_OPERA_PRED>
0.503024

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
6.9038

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
287.019

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.94232

>  <MELTING_POINT_DEGC_OPERA_PRED>
21.5247

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.193817

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000221799

$$$$
alpha-Amylcinnamyl alcohol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 5.1961 2.4999 0.0 0
M  V30 9 C 6.0621 0.9999 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 6.0621 3.0 0.0 0
M  V30 12 C 6.9282 1.4999 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 6.9282 2.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
132

>  <NAME>
alpha-Amylcinnamyl alcohol

>  <Molecular Formula>
C14H20O

>  <Monoisotopic Mass>
204.151415

>  <SMILES>
CCCCC/C(=C/C1=CC=CC=C1)/CO

>  <InChI>
InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3

>  <InChIKey>
LIPHCKNQPJXUQF-KAMYIIQDSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Phenylpropanoids and polyketides

>  <Class>
Cinnamyl alcohols

>  <Subclass>


>  <Parent Level 1>
Cinnamyl alcohols

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.2475

>  <cLogS>
-3.221

>  <Druglikeness>
-13.652

>  <NP-class probability>
0.89

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
Eugenol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 3.4641 -0.4999 0.0 0
M  V30 6 O 5.1961 1.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
133

>  <NAME>
Eugenol

>  <Molecular Formula>
C10H12O2

>  <Monoisotopic Mass>
164.08373

>  <SMILES>
COC1=C(O)C=CC(CC=C)=C1

>  <InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

>  <InChIKey>
RRAFCDWBNXTKKO-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenols

>  <Subclass>
Methoxyphenols

>  <Parent Level 1>
Methoxyphenols

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.2723

>  <cLogS>
-2.05

>  <Druglikeness>
-4.6405

>  <NP-class probability>
0.99

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC1=C(O)C=CC(CC=C)=C1

>  <MS_READY_InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

>  <QSAR_READY_SMILES>
COC1=C(O)C=CC(CC=C)=C1

>  <QSAR_READY_InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3

>  <DTXSID>
DTXSID9020617

>  <DTXCID>
DTXCID90617

>  <CASRN>
97-53-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.20E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
17.6604

>  <BOILING_POINT_DEGC_TEST_PRED>
251.998

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.45E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.07

>  <DEVTOX_TEST_PRED>
0.822

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
8.30E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
113.93

>  <MELTING_POINT_DEGC_TEST_PRED>
32.593

>  <AMES_MUTAGENICITY_TEST_PRED>
0.246

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0141906

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
37.473

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
148.274

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000282488

>  <VISCOSITY_CP_CP_TEST_PRED>
5.78096

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00567545

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.0102094

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.15E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
7.08184

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.32808

>  <BOILING_POINT_DEGC_OPERA_PRED>
253.35

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.21E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.171049

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.71632

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1850.44

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.27242

>  <MELTING_POINT_DEGC_OPERA_PRED>
-8.85146

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0223817

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00513607

$$$$
Isoeugenol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 3.4641 -0.4999 0.0 0
M  V30 6 O 5.1961 1.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 10 11
M  V30 11 1 11 12
M  V30 12 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
134

>  <NAME>
Isoeugenol

>  <Molecular Formula>
C10H12O2

>  <Monoisotopic Mass>
164.08373

>  <SMILES>
COC1=CC(\C=C\C)=CC=C1O

>  <InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3

>  <InChIKey>
BJIOGJUNALELMI-ONEGZZNKSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenols

>  <Subclass>
Methoxyphenols

>  <Parent Level 1>
Methoxyphenols

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.3345

>  <cLogS>
-2.246

>  <Druglikeness>
-3.9604

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC1=CC(C=CC)=CC=C1O

>  <MS_READY_InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3

>  <QSAR_READY_SMILES>
COC1=CC(C=CC)=CC=C1O

>  <QSAR_READY_InChI>
InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3

>  <DTXSID>
DTXSID50872350

>  <DTXCID>
DTXCID30197957

>  <CASRN>
5932-68-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.33E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
21.1349

>  <BOILING_POINT_DEGC_TEST_PRED>
270.818

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.50E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.071

>  <DEVTOX_TEST_PRED>
0.858

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.41E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
123.436

>  <MELTING_POINT_DEGC_TEST_PRED>
62.354

>  <AMES_MUTAGENICITY_TEST_PRED>
0.093

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0140281

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
36.672

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000213304

>  <VISCOSITY_CP_CP_TEST_PRED>
4.74242

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00578096

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00796159

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.39E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
10.7904

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.32692

>  <BOILING_POINT_DEGC_OPERA_PRED>
266.016

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.21E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.19553

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.72189

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1873.23

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.03542

>  <MELTING_POINT_DEGC_OPERA_PRED>
11.5903

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0119184

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00531236

$$$$
4-Methoxybenzyl alcohol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.0 -0.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 2.598 -2.0 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 O 5.1961 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
135

>  <NAME>
4-Methoxybenzyl alcohol

>  <Molecular Formula>
C8H10O2

>  <Monoisotopic Mass>
138.06808

>  <SMILES>
COC1=CC=C(CO)C=C1

>  <InChI>
InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3

>  <InChIKey>
MSHFRERJPWKJFX-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzyl alcohols

>  <Parent Level 1>
Benzyl alcohols

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
0.9923

>  <cLogS>
-1.518

>  <Druglikeness>
-1.9576

>  <NP-class probability>
-

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC1=CC=C(CO)C=C1

>  <MS_READY_InChI>
InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3

>  <QSAR_READY_SMILES>
COC1=CC=C(CO)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3

>  <DTXSID>
DTXSID6044357

>  <DTXCID>
DTXCID4024357

>  <CASRN>
105-13-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.89E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
5.01187

>  <BOILING_POINT_DEGC_TEST_PRED>
251.708

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000160694

>  <DENSITY_G/CM^3_TEST_PRED>
1.105

>  <DEVTOX_TEST_PRED>
0.462

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000716143

>  <FLASH_POINT_DEGC_TEST_PRED>
106.936

>  <MELTING_POINT_DEGC_TEST_PRED>
54.623

>  <AMES_MUTAGENICITY_TEST_PRED>
0.215

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0060256

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
35.666

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
154.856

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.00395367

>  <VISCOSITY_CP_CP_TEST_PRED>
5.62341

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.0186638

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.0181134

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.24E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
5.30629

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.55568

>  <BOILING_POINT_DEGC_OPERA_PRED>
258.71

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.36E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.1059

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
6.39934

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
43.4148

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.10034

>  <MELTING_POINT_DEGC_OPERA_PRED>
25.1119

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0176663

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0145776

$$$$
Methyleugenol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 3.4641 -0.4999 0.0 0
M  V30 6 O 5.1961 1.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 5.1961 2.5 0.0 0
M  V30 10 C 2.598 1.0 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
136

>  <NAME>
Methyleugenol

>  <Molecular Formula>
C11H14O2

>  <Monoisotopic Mass>
178.09938

>  <SMILES>
COC1=CC=C(CC=C)C=C1OC

>  <InChI>
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3

>  <InChIKey>
ZYEMGPIYFIJGTP-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Methoxybenzenes

>  <Parent Level 1>
Dimethoxybenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.548

>  <cLogS>
-2.364

>  <Druglikeness>
-4.7336

>  <NP-class probability>
0.97

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC1=CC=C(CC=C)C=C1OC

>  <MS_READY_InChI>
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3

>  <QSAR_READY_SMILES>
COC1=CC=C(CC=C)C=C1OC

>  <QSAR_READY_InChI>
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3

>  <DTXSID>
DTXSID5025607

>  <DTXCID>
DTXCID505607

>  <CASRN>
93-15-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.29E-04

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
33.4965

>  <BOILING_POINT_DEGC_TEST_PRED>
260.665

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000034435

>  <DENSITY_G/CM^3_TEST_PRED>
1.012

>  <DEVTOX_TEST_PRED>
0.662

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
7.96E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
103.906

>  <MELTING_POINT_DEGC_TEST_PRED>
6.641

>  <AMES_MUTAGENICITY_TEST_PRED>
0.05

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0148252

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
33.181

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
139.967

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000399025

>  <VISCOSITY_CP_CP_TEST_PRED>
2.67917

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.0193197

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.0037325

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.48E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
18.9366

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.30914

>  <BOILING_POINT_DEGC_OPERA_PRED>
262.471

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.93E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
1.82122

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
5.77822

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1435.28

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.44004

>  <MELTING_POINT_DEGC_OPERA_PRED>
30.627

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0119647

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0028078

$$$$
Cinnamyl alcohol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C -1.299 0.0 0.0 0
M  V30 7 C 0.0 -2.25 0.0 0
M  V30 8 C -2.598 -0.7499 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 2 8 10
M  V30 10 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
137

>  <NAME>
Cinnamyl alcohol

>  <Molecular Formula>
C9H10O

>  <Monoisotopic Mass>
134.073165

>  <SMILES>
C1=CC=C(C=C1)/C=C/CO

>  <InChI>
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2

>  <InChIKey>
OOCCDEMITAIZTP-QPJJXVBHSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Phenylpropanoids and polyketides

>  <Class>
Cinnamyl alcohols

>  <Subclass>


>  <Parent Level 1>
Cinnamyl alcohols

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.8235

>  <cLogS>
-2.017

>  <Druglikeness>
-1.7737

>  <NP-class probability>
-

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
Benzyl alcohol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 8 8 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 C 0.0 -0.75 0.0 0
M  V30 4 C -1.299 0.0 0.0 0
M  V30 5 C 0.0 -2.25 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
138

>  <NAME>
Benzyl alcohol

>  <Molecular Formula>
C7H8O

>  <Monoisotopic Mass>
108.057515

>  <SMILES>
OCC1=CC=CC=C1

>  <InChI>
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

>  <InChIKey>
WVDDGKGOMKODPV-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzyl alcohols

>  <Parent Level 1>
Benzyl alcohols

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.0623

>  <cLogS>
-1.5

>  <Druglikeness>
-2.2456

>  <NP-class probability>
-

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
OCC1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

>  <QSAR_READY_SMILES>
OCC1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

>  <DTXSID>
DTXSID5020152

>  <DTXCID>
DTXCID70152

>  <CASRN>
100-51-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.19E-04

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
6.16

>  <BOILING_POINT_DEGC_TEST_PRED>
207.52

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000295121

>  <DENSITY_G/CM^3_TEST_PRED>
1.04

>  <DEVTOX_TEST_PRED>
0.24

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000630957

>  <FLASH_POINT_DEGC_TEST_PRED>
91.77

>  <MELTING_POINT_DEGC_TEST_PRED>
9.7

>  <AMES_MUTAGENICITY_TEST_PRED>
0.23

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00416869

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
38.36

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
151.99

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.00446684

>  <VISCOSITY_CP_CP_TEST_PRED>
4.46684

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.223872

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.467735

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.29E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
6.25002

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
6.59692

>  <BOILING_POINT_DEGC_OPERA_PRED>
205.218

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.46E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.173228

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
4.97127

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
12.6442

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.10165

>  <MELTING_POINT_DEGC_OPERA_PRED>
-14.59

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0947063

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.389972

$$$$
Estragole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 1.5 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 5.1961 2.5 0.0 0
M  V30 4 C 3.4641 1.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 2.598 0.9999 0.0 0
M  V30 7 C 3.4641 -0.4999 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
139

>  <NAME>
Estragole

>  <Molecular Formula>
C10H12O

>  <Monoisotopic Mass>
148.088815

>  <SMILES>
COC1=CC=C(CC=C)C=C1

>  <InChI>
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3

>  <InChIKey>
ZFMSMUAANRJZFM-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenol ethers

>  <Subclass>
Anisoles

>  <Parent Level 1>
Anisoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.618

>  <cLogS>
-2.346

>  <Druglikeness>
-4.7336

>  <NP-class probability>
-

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC1=CC=C(CC=C)C=C1

>  <MS_READY_InChI>
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3

>  <QSAR_READY_SMILES>
COC1=CC=C(CC=C)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3

>  <DTXSID>
DTXSID0020575

>  <DTXCID>
DTXCID40575

>  <CASRN>
140-67-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.40E-04

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
34.914

>  <BOILING_POINT_DEGC_TEST_PRED>
219.588

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.21E-05

>  <DENSITY_G/CM^3_TEST_PRED>
0.963

>  <DEVTOX_TEST_PRED>
0.672

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.01E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
87.975

>  <MELTING_POINT_DEGC_TEST_PRED>
6.03

>  <AMES_MUTAGENICITY_TEST_PRED>
0.021

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00717794

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
32.857

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
139.164

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.00038815

>  <VISCOSITY_CP_CP_TEST_PRED>
1.94536

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.116681

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00517607

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.07E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
22.3449

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.53958

>  <BOILING_POINT_DEGC_OPERA_PRED>
215.568

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.77E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
1.31698

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
4.97959

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1632.39

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.0209

>  <MELTING_POINT_DEGC_OPERA_PRED>
-8.09962

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.173779

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00120565

$$$$
Benzyl benzoate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 1.732 -0.5 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 1.732 1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 3.4641 2.5 0.0 0
M  V30 10 C 1.732 2.5 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 2.598 3.0 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 10 13
M  V30 17 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
140

>  <NAME>
Benzyl benzoate

>  <Molecular Formula>
C14H12O2

>  <Monoisotopic Mass>
212.08373

>  <SMILES>
O=C(OCC1=CC=CC=C1)C1=CC=CC=C1

>  <InChI>
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

>  <InChIKey>
SESFRYSPDFLNCH-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzoic acids and derivatives

>  <Parent Level 1>
Benzoic acid esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.9907

>  <cLogS>
-3.08

>  <Druglikeness>
-1.5588

>  <NP-class probability>
0.92

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
O=C(OCC1=CC=CC=C1)C1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

>  <QSAR_READY_SMILES>
O=C(OCC1=CC=CC=C1)C1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

>  <DTXSID>
DTXSID8029153

>  <DTXCID>
DTXCID809153

>  <CASRN>
120-51-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.64E-04

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
23.56

>  <BOILING_POINT_DEGC_TEST_PRED>
314.35

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.31E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.14

>  <DEVTOX_TEST_PRED>
0.45

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
8.51E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
157.56

>  <MELTING_POINT_DEGC_TEST_PRED>
53.84

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.03

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0154882

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
39.93

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
141.33

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
4.68E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
8.31764

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000831764

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000363078

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
8.41E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
36.2002

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.35947

>  <BOILING_POINT_DEGC_OPERA_PRED>
323.4

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.30E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.302828

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.45574

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
122.195

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.96773

>  <MELTING_POINT_DEGC_OPERA_PRED>
22.6605

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000224616

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
7.25E-05

$$$$
Benzyl cinnamate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 5.1961 -1.5 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 6.0621 -2.0 0.0 0
M  V30 14 C 6.9282 -0.5 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C 6.9282 -1.5 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6 CFG=2
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 2 15 18
M  V30 18 1 14 17
M  V30 19 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
141

>  <NAME>
Benzyl cinnamate

>  <Molecular Formula>
C16H14O2

>  <Monoisotopic Mass>
238.09938

>  <SMILES>
O=C(OCC1=CC=CC=C1)C=CC1=CC=CC=C1

>  <InChI>
InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2

>  <InChIKey>
NGHOLYJTSCBCGC-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Phenylpropanoids and polyketides

>  <Class>
Cinnamic acids and derivatives

>  <Subclass>
Cinnamic acid esters

>  <Parent Level 1>
Cinnamic acid esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.3199

>  <cLogS>
-3.45

>  <Druglikeness>
-3.2032

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
O=C(OCC1=CC=CC=C1)C=CC1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2

>  <QSAR_READY_SMILES>
O=C(OCC1=CC=CC=C1)C=CC1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2

>  <DTXSID>
DTXSID3041663

>  <DTXCID>
DTXCID1021663

>  <CASRN>
103-41-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.28E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
352.898

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.28E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.106

>  <DEVTOX_TEST_PRED>
0.439

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
8.43E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
220.45

>  <MELTING_POINT_DEGC_TEST_PRED>
45.355

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.052

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0223872

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
41.413

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.24E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000069024

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000400867

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.74E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
116.301

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.72639

>  <BOILING_POINT_DEGC_OPERA_PRED>
350.01

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.83E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.399423

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.20818

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
195.979

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.62187

>  <MELTING_POINT_DEGC_OPERA_PRED>
39.1056

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.00E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.34E-05

$$$$
Benzyl salicylate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 1.732 -0.5 0.0 0
M  V30 4 C 2.598 1.0 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 1.732 1.4999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 O 4.3301 0.9999 0.0 0
M  V30 10 C 3.4641 2.5 0.0 0
M  V30 11 C 1.732 2.5 0.0 0
M  V30 12 C -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C 2.598 3.0 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 11 14
M  V30 18 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
142

>  <NAME>
Benzyl salicylate

>  <Molecular Formula>
C14H12O3

>  <Monoisotopic Mass>
228.078645

>  <SMILES>
OC1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1

>  <InChI>
InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2

>  <InChIKey>
ZCTQGTTXIYCGGC-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzoic acids and derivatives

>  <Parent Level 1>
Benzoic acid esters

>  <Parent Level 2>
o-Hydroxybenzoic acid esters

>  <Parent Level 3>


>  <cLogP>
2.645

>  <cLogS>
-2.784

>  <Druglikeness>
-1.4716

>  <NP-class probability>
0.99

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
OC1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2

>  <QSAR_READY_SMILES>
OC1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2

>  <DTXSID>
DTXSID1024598

>  <DTXCID>
DTXCID304598

>  <CASRN>
118-58-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.73E-04

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
15.1356

>  <BOILING_POINT_DEGC_TEST_PRED>
331.43

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.64E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.226

>  <DEVTOX_TEST_PRED>
0.762

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
9.12E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
164.56

>  <MELTING_POINT_DEGC_TEST_PRED>
105.803

>  <AMES_MUTAGENICITY_TEST_PRED>
0.031

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00756833

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
42.893

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
147.368

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.58E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
24.0991

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.37E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000404576

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.44E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
25.3647

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.55813

>  <BOILING_POINT_DEGC_OPERA_PRED>
325.499

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.76E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.129214

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.26321

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
116.435

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.10622

>  <MELTING_POINT_DEGC_OPERA_PRED>
67.1464

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.42E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000331304

$$$$
Camphor
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.9135 -0.0932 0.0 0
M  V30 4 C -0.1045 -1.4945 0.0 0
M  V30 5 C -1.5826 -0.8364 0.0 0
M  V30 6 C -2.1855 -0.1021 0.0 0
M  V30 7 C -0.7653 0.8956 0.0 0
M  V30 8 C -1.0826 -1.7024 0.0 0
M  V30 9 C -2.5851 -0.2282 0.0 0
M  V30 10 C -2.6896 -1.2228 0.0 0
M  V30 11 C -2.325 -1.4292 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 5 8
M  V30 12 1 8 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
143

>  <NAME>
Camphor

>  <Molecular Formula>
C10H16O

>  <Monoisotopic Mass>
152.120115

>  <SMILES>
CC1(C)C2CCC1(C)C(=O)C2

>  <InChI>
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3

>  <InChIKey>
DSSYKIVIOFKYAU-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Monoterpenoids

>  <Parent Level 1>
Bicyclic monoterpenoids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.1793

>  <cLogS>
-2.452

>  <Druglikeness>
-3.7075

>  <NP-class probability>
0.99

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1(C)C2CCC1(C)C(=O)C2

>  <MS_READY_InChI>
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3

>  <QSAR_READY_SMILES>
CC1(C)C2CCC1(C)C(=O)C2

>  <QSAR_READY_InChI>
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3

>  <DTXSID>
DTXSID5030955

>  <DTXCID>
DTXCID3010955

>  <CASRN>
76-22-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.27E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
55.7186

>  <BOILING_POINT_DEGC_TEST_PRED>
203.784

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000118032

>  <DENSITY_G/CM^3_TEST_PRED>
0.963

>  <DEVTOX_TEST_PRED>
0.94

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000677641

>  <FLASH_POINT_DEGC_TEST_PRED>
65.146

>  <MELTING_POINT_DEGC_TEST_PRED>
140.676

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.018

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00988553

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
32.681

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
118.555

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000545758

>  <VISCOSITY_CP_CP_TEST_PRED>
1.34896

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.214289

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.0111944

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.79E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
18.0232

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.39513

>  <BOILING_POINT_DEGC_OPERA_PRED>
199.57

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000079075

>  <OPERA_KM_DAYS_OPERA_PRED>
0.081715

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
4.84625

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1852.03

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.38432

>  <MELTING_POINT_DEGC_OPERA_PRED>
153.56

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.650118

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00572767

$$$$
Eucalyptol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.745 0.9926 0.0 0
M  V30 2 C 0.866 0.0 0.0 0
M  V30 3 C 1.5442 1.5937 0.0 0
M  V30 4 C 1.8642 -0.2877 0.0 0
M  V30 5 C 2.3067 -1.0836 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 2.4643 1.2022 0.0 0
M  V30 8 C 1.9357 2.5138 0.0 0
M  V30 9 C 0.9431 2.3929 0.0 0
M  V30 10 C 2.4639 0.1633 0.0 0
M  V30 11 C 3.1059 -0.4825 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 3 9
M  V30 9 1 4 10
M  V30 10 1 5 11
M  V30 11 1 7 10
M  V30 12 1 7 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
144

>  <NAME>
Eucalyptol

>  <Molecular Formula>
C10H18O

>  <Monoisotopic Mass>
154.135765

>  <SMILES>
CC12CCC(CC1)C(C)(C)O2

>  <InChI>
InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3

>  <InChIKey>
WEEGYLXZBRQIMU-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Oxanes

>  <Subclass>


>  <Parent Level 1>
Oxanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.1095

>  <cLogS>
-2.481

>  <Druglikeness>
-3.2148

>  <NP-class probability>
0.99

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC12CCC(CC1)C(C)(C)O2

>  <MS_READY_InChI>
InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3

>  <QSAR_READY_SMILES>
CC12CCC(CC1)C(C)(C)O2

>  <QSAR_READY_InChI>
InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3

>  <DTXSID>
DTXSID4020616

>  <DTXCID>
DTXCID60616

>  <CASRN>
470-82-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.08E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
59.9791

>  <BOILING_POINT_DEGC_TEST_PRED>
181.884

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000166341

>  <DENSITY_G/CM^3_TEST_PRED>
0.88

>  <DEVTOX_TEST_PRED>
0.632

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000805378

>  <FLASH_POINT_DEGC_TEST_PRED>
49.312

>  <MELTING_POINT_DEGC_TEST_PRED>
11.564

>  <AMES_MUTAGENICITY_TEST_PRED>
0.113

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0053827

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
27.55

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
109.58

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000776247

>  <VISCOSITY_CP_CP_TEST_PRED>
2.90402

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.00462

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00818465

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.12E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
29.9881

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
110.298

>  <BOILING_POINT_DEGC_OPERA_PRED>
174.978

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.00252879

>  <OPERA_KM_DAYS_OPERA_PRED>
0.378012

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
4.43154

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2006.15

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.62304

>  <MELTING_POINT_DEGC_OPERA_PRED>
1.51745

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.89823

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0108454

$$$$
Coumarin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 O -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 C -2.598 -0.7499 0.0 0
M  V30 6 C -1.299 -2.9999 0.0 0
M  V30 7 C -2.598 -2.2499 0.0 0
M  V30 8 C -3.8971 0.0 0.0 0
M  V30 9 C -3.8971 -2.9999 0.0 0
M  V30 10 C -5.1961 -0.7499 0.0 0
M  V30 11 C -5.1961 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 6 7
M  V30 12 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
145

>  <NAME>
Coumarin

>  <Molecular Formula>
C9H6O2

>  <Monoisotopic Mass>
146.03678

>  <SMILES>
O=C1OC2=C(C=CC=C2)C=C1

>  <InChI>
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

>  <InChIKey>
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Phenylpropanoids and polyketides

>  <Class>
Coumarins and derivatives

>  <Subclass>


>  <Parent Level 1>
Coumarins and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.4974

>  <cLogS>
-2.37

>  <Druglikeness>
-3.3182

>  <NP-class probability>
-

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
O=C1OC2=C(C=CC=C2)C=C1

>  <MS_READY_InChI>
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

>  <QSAR_READY_SMILES>
O=C1OC2=C(C=CC=C2)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H

>  <DTXSID>
DTXSID7020348

>  <DTXCID>
DTXCID50348

>  <CASRN>
91-64-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.13E-04

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
290.271

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000300608

>  <DENSITY_G/CM^3_TEST_PRED>
1.178

>  <DEVTOX_TEST_PRED>
0.426

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000148252

>  <FLASH_POINT_DEGC_TEST_PRED>
147.014

>  <MELTING_POINT_DEGC_TEST_PRED>
80.903

>  <AMES_MUTAGENICITY_TEST_PRED>
0.385

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00833681

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
6.19E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
3.38065

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00484172

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.0118577

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.37E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
12.6501

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.5583

>  <BOILING_POINT_DEGC_OPERA_PRED>
301.611

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.04E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.164382

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
5.71935

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
267.381

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.39143

>  <MELTING_POINT_DEGC_OPERA_PRED>
68.7105

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000979981

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0145818

$$$$
Limonene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 10 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.4641 -1.4999 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 -1.9999 0.0 0
M  V30 4 C 4.3301 -1.9999 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0 CFG=2
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 7 5
M  V30 7 1 7 8 CFG=3
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 6 7
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
146

>  <NAME>
Limonene

>  <Molecular Formula>
C10H16

>  <Monoisotopic Mass>
136.1252

>  <SMILES>
CC(=C)C1CCC(C)=CC1

>  <InChI>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1

>  <InChIKey>
XMGQYMWWDOXHJM-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Monoterpenoids

>  <Parent Level 1>
Menthane monoterpenoids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.3614

>  <cLogS>
-2.539

>  <Druglikeness>
-21.855

>  <NP-class probability>
-

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(=C)C1CCC(C)=CC1

>  <MS_READY_InChI>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1

>  <QSAR_READY_SMILES>
CC(=C)C1CCC(C)=CC1

>  <QSAR_READY_InChI>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1

>  <DTXSID>
DTXSID2029612

>  <DTXCID>
DTXCID209612

>  <CASRN>
138-86-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.35E-04

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
523.87

>  <BOILING_POINT_DEGC_TEST_PRED>
170.51

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.32E-06

>  <DENSITY_G/CM^3_TEST_PRED>
0.84

>  <DEVTOX_TEST_PRED>
0.75

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
9.33E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
47.49

>  <MELTING_POINT_DEGC_TEST_PRED>
-54.53

>  <AMES_MUTAGENICITY_TEST_PRED>
0.27

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0354813

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
26.36

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
118.65

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000131826

>  <VISCOSITY_CP_CP_TEST_PRED>
1.25893

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.5704

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000107152

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.71E-10

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
247.895

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
2.93262

>  <BOILING_POINT_DEGC_OPERA_PRED>
175.173

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.022543

>  <OPERA_KM_DAYS_OPERA_PRED>
4.07303

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
4.3111

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2297

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.51408

>  <MELTING_POINT_DEGC_OPERA_PRED>
-85.0459

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.5412

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
9.09E-05

$$$$
Isomethyl-alpha-ionone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.9053 -3.0063 0.0 0
M  V30 2 C 2.6035 -2.2547 0.0 0
M  V30 3 C 2.6035 -0.7515 0.0 0
M  V30 4 C 1.3017 -3.0063 0.0 0
M  V30 5 C 1.3017 0.0 0.0 0
M  V30 6 C 3.9053 0.0 0.0 0
M  V30 7 C 0.0 -0.7515 0.0 0 CFG=1
M  V30 8 C -1.3017 0.0 0.0 0
M  V30 9 C 0.0 -2.2547 0.0 0
M  V30 10 C -2.6035 -0.7515 0.0 0
M  V30 11 C -1.3017 1.5031 0.0 0
M  V30 12 C -1.3017 -3.0063 0.0 0
M  V30 13 C 0.7515 -3.5565 0.0 0
M  V30 14 C 1.4528 -2.1675 0.0 0
M  V30 15 C -2.6035 -2.2547 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 7 5 CFG=3
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 12 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
147

>  <NAME>
Isomethyl-alpha-ionone

>  <Molecular Formula>
C14H22O

>  <Monoisotopic Mass>
206.167065

>  <SMILES>
CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C

>  <InChI>
InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h7,9,13H,6,8H2,1-5H3/t13-/m0/s1

>  <InChIKey>
JRJBVWJSTHECJK-LUAWRHEFSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Sesquiterpenoids

>  <Parent Level 1>
Sesquiterpenoids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.7513

>  <cLogS>
-2.901

>  <Druglikeness>
-3.3611

>  <NP-class probability>
0.98

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
delta-Iraldeine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 3.75 0.0 0
M  V30 2 C 2.598 2.25 0.0 0
M  V30 3 C 1.299 1.5 0.0 0
M  V30 4 C 3.8971 1.5 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 0.0 2.25 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C -1.299 0.0 0.0 0
M  V30 9 C 0.0 -2.25 0.0 0
M  V30 10 C -2.598 -0.75 0.0 0
M  V30 11 C -1.299 1.5 0.0 0
M  V30 12 C -1.299 -3.0 0.0 0
M  V30 13 C 0.7499 -3.549 0.0 0
M  V30 14 C 1.4999 -2.2499 0.0 0
M  V30 15 C -2.598 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
148

>  <NAME>
delta-Iraldeine

>  <Molecular Formula>
C14H22O

>  <Monoisotopic Mass>
206.167065

>  <SMILES>
CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C

>  <InChI>
InChI=1S/C14H22O/c1-10-7-6-8-14(4,5)13(10)9-11(2)12(3)15/h9H,6-8H2,1-5H3

>  <InChIKey>
NSSHGPBKKVJJMM-PKNBQFBNSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Sesquiterpenoids

>  <Parent Level 1>
Sesquiterpenoids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.9222

>  <cLogS>
-2.865

>  <Druglikeness>
-4.3416

>  <NP-class probability>
0.98

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
Safrole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.672 2.4781 0.0 0
M  V30 2 C 3.4641 1.4999 0.0 0
M  V30 3 C 4.6665 2.5826 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 C 2.598 0.9999 0.0 0
M  V30 6 O 5.0732 1.6691 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 4 6
M  V30 13 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
149

>  <NAME>
Safrole

>  <Molecular Formula>
C10H10O2

>  <Monoisotopic Mass>
162.06808

>  <SMILES>
C=CCC1=CC=C2OCOC2=C1

>  <InChI>
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

>  <InChIKey>
ZMQAAUBTXCXRIC-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzodioxoles

>  <Subclass>


>  <Parent Level 1>
Benzodioxoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.7994

>  <cLogS>
-3.039

>  <Druglikeness>
-4.9264

>  <NP-class probability>
0.97

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
C=CCC1=CC=C2OCOC2=C1

>  <MS_READY_InChI>
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

>  <QSAR_READY_SMILES>
C=CCC1=CC=C2OCOC2=C1

>  <QSAR_READY_InChI>
InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

>  <DTXSID>
DTXSID0021254

>  <DTXCID>
DTXCID601254

>  <CASRN>
94-59-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.80E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
26.9153

>  <BOILING_POINT_DEGC_TEST_PRED>
253.655

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.92E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.097

>  <DEVTOX_TEST_PRED>
0.727

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.28E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
104.838

>  <MELTING_POINT_DEGC_TEST_PRED>
24.409

>  <AMES_MUTAGENICITY_TEST_PRED>
0.009

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0111944

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
38.275

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
138.711

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000110662

>  <VISCOSITY_CP_CP_TEST_PRED>
3.9355

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00818465

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.0036141

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.10E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
6.88428

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.3551

>  <BOILING_POINT_DEGC_OPERA_PRED>
234.486

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000122428

>  <OPERA_KM_DAYS_OPERA_PRED>
0.275945

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
5.8614

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
678.971

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.05672

>  <MELTING_POINT_DEGC_OPERA_PRED>
11.2529

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00544424

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000472523

$$$$
Cashmeran
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.923 -0.7944 0.0 0
M  V30 2 C 5.173 0.5046 0.0 0
M  V30 3 C 3.673 0.5046 0.0 0
M  V30 4 C 5.923 1.8036 0.0 0
M  V30 5 C 2.923 1.8036 0.0 0
M  V30 6 C 2.6693 -0.6101 0.0 0
M  V30 7 C 5.173 3.1027 0.0 0
M  V30 8 C 1.4558 1.4917 0.0 0
M  V30 9 C 3.673 3.1027 0.0 0
M  V30 10 C 1.299 0.0 0.0 0 CFG=2
M  V30 11 C 2.2058 -2.0366 0.0 0
M  V30 12 C 3.673 -1.7247 0.0 0
M  V30 13 C 0.9923 2.9183 0.0 0
M  V30 14 C -0.0113 1.8036 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 10 6
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 8 13
M  V30 13 1 8 14
M  V30 14 1 10 15 CFG=1
M  V30 15 1 7 9
M  V30 16 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
150

>  <NAME>
Cashmeran

>  <Molecular Formula>
C14H22O

>  <Monoisotopic Mass>
206.167065

>  <SMILES>
CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C

>  <InChI>
InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3/t9-/m1/s1

>  <InChIKey>
MIZGSAALSYARKU-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Carbonyl compounds

>  <Parent Level 1>
Ketones

>  <Parent Level 2>
Cyclic ketones

>  <Parent Level 3>
Cyclohexenones

>  <cLogP>
3.4683

>  <cLogS>
-3.012

>  <Druglikeness>
-5.1932

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C

>  <MS_READY_InChI>
InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3/t9-/m1/s1

>  <QSAR_READY_SMILES>
CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C

>  <QSAR_READY_InChI>
InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3/t9-/m1/s1

>  <DTXSID>
DTXSID8047399

>  <DTXCID>
DTXCID6027399

>  <CASRN>
33704-61-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.74E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
43.9542

>  <BOILING_POINT_DEGC_TEST_PRED>
253.712

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.59E-06

>  <DENSITY_G/CM^3_TEST_PRED>
0.983

>  <DEVTOX_TEST_PRED>
0.356

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.06E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
120.097

>  <MELTING_POINT_DEGC_TEST_PRED>
91.222

>  <AMES_MUTAGENICITY_TEST_PRED>
0.22

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00648634

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
35.085

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
4.51E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.0142889

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000114288

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.81E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
168.596

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.36478

>  <BOILING_POINT_DEGC_OPERA_PRED>
241.839

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000256906

>  <OPERA_KM_DAYS_OPERA_PRED>
16.9861

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
6.35538

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
3779.3

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.84869

>  <MELTING_POINT_DEGC_OPERA_PRED>
48.384

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0219308

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000312689

$$$$
Celestolide
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 C 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C 0.0 2.25 0.0 0
M  V30 6 C 2.598 2.25 0.0 0
M  V30 7 C 0.0 3.75 0.0 0
M  V30 8 C -1.4265 1.7864 0.0 0
M  V30 9 C 2.598 3.75 0.0 0
M  V30 10 C 1.299 4.5 0.0 0
M  V30 11 C -1.4265 4.2135 0.0 0
M  V30 12 C -2.3082 3.0 0.0 0
M  V30 13 C 3.8971 4.5 0.0 0
M  V30 14 C -1.1147 5.6807 0.0 0
M  V30 15 C -2.5412 5.2171 0.0 0
M  V30 16 C 3.1471 5.799 0.0 0
M  V30 17 C 5.1961 5.25 0.0 0
M  V30 18 C 4.6471 3.2009 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 9 10
M  V30 19 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
151

>  <NAME>
Celestolide

>  <Molecular Formula>
C17H24O

>  <Monoisotopic Mass>
244.182715

>  <SMILES>
CC(=O)C1=CC(=CC2=C1CCC2(C)C)C(C)(C)C

>  <InChI>
InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3

>  <InChIKey>
IKTHMQYJOWTSJO-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Indanes

>  <Subclass>


>  <Parent Level 1>
Indanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.3785

>  <cLogS>
-4.939

>  <Druglikeness>
-6.6039

>  <NP-class probability>
0.84

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(=O)C1=CC(=CC2=C1CCC2(C)C)C(C)(C)C

>  <MS_READY_InChI>
InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3

>  <QSAR_READY_SMILES>
CC(=O)C1=CC(=CC2=C1CCC2(C)C)C(C)(C)C

>  <QSAR_READY_InChI>
InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3

>  <DTXSID>
DTXSID9044536

>  <DTXCID>
DTXCID7024536

>  <CASRN>
13171-00-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.31E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
788.86

>  <BOILING_POINT_DEGC_TEST_PRED>
307.154

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.81E-06

>  <DENSITY_G/CM^3_TEST_PRED>
0.932

>  <DEVTOX_TEST_PRED>
0.708

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.08E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
130.57

>  <MELTING_POINT_DEGC_TEST_PRED>
46.902

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.02

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00341193

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
110.1

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.14E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000239332

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.64E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.37E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
854.156

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.39256

>  <BOILING_POINT_DEGC_OPERA_PRED>
322.909

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.09E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
0.33519

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.34219

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
5938.29

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.3667

>  <MELTING_POINT_DEGC_OPERA_PRED>
41.631

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000471388

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.71E-06

$$$$
Phantolide
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 C 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C 2.598 2.25 0.0 0
M  V30 6 C 0.0 2.25 0.0 0
M  V30 7 C 2.598 3.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 C 0.0 3.75 0.0 0
M  V30 10 C 1.299 4.5 0.0 0
M  V30 11 C -1.1147 4.7537 0.0 0
M  V30 12 C 0.9871 5.9672 0.0 0
M  V30 13 C -0.5046 6.124 0.0 0 CFG=2
M  V30 14 C -2.5412 5.2172 0.0 0
M  V30 15 C -2.2294 3.75 0.0 0
M  V30 16 C 2.4137 6.4307 0.0 0
M  V30 17 C 1.299 7.4344 0.0 0
M  V30 18 C -1.2546 7.423 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 13 11
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 13 18 CFG=1
M  V30 18 1 9 10
M  V30 19 1 12 13
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
152

>  <NAME>
Phantolide

>  <Molecular Formula>
C17H24O

>  <Monoisotopic Mass>
244.182715

>  <SMILES>
CC1C(C)(C)C2=C(C=C(C(C)=O)C(C)=C2)C1(C)C

>  <InChI>
InChI=1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3/t12-/m1/s1

>  <InChIKey>
VDBHOHJWUDKDRW-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Indanes

>  <Subclass>


>  <Parent Level 1>
Indanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.8608

>  <cLogS>
-4.94

>  <Druglikeness>
-2.5404

>  <NP-class probability>
0.81

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1C(C)(C)C2=C(C=C(C(C)=O)C(C)=C2)C1(C)C

>  <MS_READY_InChI>
InChI=1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3/t12-/m1/s1

>  <QSAR_READY_SMILES>
CC1C(C)(C)C2=C(C=C(C(C)=O)C(C)=C2)C1(C)C

>  <QSAR_READY_InChI>
InChI=1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3/t12-/m1/s1

>  <DTXSID>
DTXSID9051743

>  <DTXCID>
DTXCID5030298

>  <CASRN>
15323-35-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.17E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
1059.25

>  <BOILING_POINT_DEGC_TEST_PRED>
305.056

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.94E-06

>  <DENSITY_G/CM^3_TEST_PRED>
0.92

>  <DEVTOX_TEST_PRED>
0.679

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.56E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
129.672

>  <MELTING_POINT_DEGC_TEST_PRED>
52.974

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.027

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00300608

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
109.841

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.11E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000362243

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.44E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.37E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
809.411

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.31106

>  <BOILING_POINT_DEGC_OPERA_PRED>
322.363

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.07E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
1.15493

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.41407

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
3012.93

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.26151

>  <MELTING_POINT_DEGC_OPERA_PRED>
44.241

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00286516

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
7.93E-06

$$$$
Tonalide
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 C 1.299 1.5 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C 2.598 2.25 0.0 0
M  V30 6 C 0.0 2.25 0.0 0
M  V30 7 C 2.598 3.75 0.0 0
M  V30 8 C 3.8971 1.5 0.0 0
M  V30 9 C 0.0 3.75 0.0 0
M  V30 10 C 1.299 4.5 0.0 0
M  V30 11 C -1.299 4.5 0.0 0
M  V30 12 C 1.299 6.0 0.0 0
M  V30 13 C -1.299 6.0 0.0 0
M  V30 14 C -2.799 4.5 0.0 0
M  V30 15 C -2.049 3.2009 0.0 0
M  V30 16 C 0.0 6.75 0.0 0 CFG=2
M  V30 17 C 2.799 6.0 0.0 0
M  V30 18 C 2.049 7.299 0.0 0
M  V30 19 C 0.0 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 16 12
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 16 19 CFG=3
M  V30 19 1 9 10
M  V30 20 1 13 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
153

>  <NAME>
Tonalide

>  <Molecular Formula>
C18H26O

>  <Monoisotopic Mass>
258.198365

>  <SMILES>
CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C

>  <InChI>
InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3/t12-/m1/s1

>  <InChIKey>
DNRJTBAOUJJKDY-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Tetralins

>  <Subclass>


>  <Parent Level 1>
Tetralins

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.2028

>  <cLogS>
-5.21

>  <Druglikeness>
-4.0311

>  <NP-class probability>
0.67

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C

>  <MS_READY_InChI>
InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3/t12-/m1/s1

>  <QSAR_READY_SMILES>
CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C

>  <QSAR_READY_InChI>
InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3/t12-/m1/s1

>  <DTXSID>
DTXSID7041544

>  <DTXCID>
DTXCID5021544

>  <CASRN>
21145-77-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.61E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
629.506

>  <BOILING_POINT_DEGC_TEST_PRED>
323.052

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.36E-06

>  <DENSITY_G/CM^3_TEST_PRED>
0.929

>  <DEVTOX_TEST_PRED>
0.707

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.75E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
141.955

>  <MELTING_POINT_DEGC_TEST_PRED>
54.798

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.035

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00295801

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
109.248

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
6.79E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.31E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.94E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.37E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
2488.98

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
7.37811

>  <BOILING_POINT_DEGC_OPERA_PRED>
324.434

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.81E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
0.72872

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.92686

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2926.36

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.69897

>  <MELTING_POINT_DEGC_OPERA_PRED>
53.8617

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.02E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.84E-06

$$$$
Traseolide
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.6745 -7.3244 0.0 0
M  V30 2 C 1.211 -5.8978 0.0 0
M  V30 3 C 2.2147 -4.783 0.0 0
M  V30 4 C -0.2562 -5.5859 0.0 0
M  V30 5 C 3.6819 -5.0949 0.0 0
M  V30 6 C 1.7511 -3.3565 0.0 0
M  V30 7 C 4.6856 -3.9802 0.0 0
M  V30 8 C 4.1454 -6.5215 0.0 0
M  V30 9 C 2.7548 -2.2417 0.0 0
M  V30 10 C 4.222 -2.5536 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0
M  V30 12 C 4.9721 -1.2546 0.0 0
M  V30 13 C 3.9684 -0.1398 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 C 6.3423 -1.8647 0.0 0
M  V30 16 C 6.1855 -0.3729 0.0 0
M  V30 17 C 4.2802 1.3273 0.0 0
M  V30 18 C 1.299 1.5 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 1 9 10
M  V30 20 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
154

>  <NAME>
Traseolide

>  <Molecular Formula>
C18H26O

>  <Monoisotopic Mass>
258.198365

>  <SMILES>
CC(C)C1C(C)C(C)(C)C2=CC(C)=C(C=C12)C(C)=O

>  <InChI>
InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3

>  <InChIKey>
IMRYETFJNLKUHK-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Indanes

>  <Subclass>


>  <Parent Level 1>
Indanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.7615

>  <cLogS>
-5.081

>  <Druglikeness>
-2.7714

>  <NP-class probability>
0.81

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)C1C(C)C(C)(C)C2=CC(C)=C(C=C12)C(C)=O

>  <MS_READY_InChI>
InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3

>  <QSAR_READY_SMILES>
CC(C)C1C(C)C(C)(C)C2=CC(C)=C(C=C12)C(C)=O

>  <QSAR_READY_InChI>
InChI=1S/C18H26O/c1-10(2)17-12(4)18(6,7)16-8-11(3)14(13(5)19)9-15(16)17/h8-10,12,17H,1-7H3

>  <DTXSID>
DTXSID9052393

>  <DTXCID>
DTXCID9030965

>  <CASRN>
68140-48-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.69E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
744.732

>  <BOILING_POINT_DEGC_TEST_PRED>
288.455

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.91E-06

>  <DENSITY_G/CM^3_TEST_PRED>
0.921

>  <DEVTOX_TEST_PRED>
0.655

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.78E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
138.569

>  <MELTING_POINT_DEGC_TEST_PRED>
44.288

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.008

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00187932

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
112.192

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
8.07E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.60E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
6.52E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.37E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
671.887

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.80667

>  <BOILING_POINT_DEGC_OPERA_PRED>
324.191

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.78E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
1.2094

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.87827

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
5422.64

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.59009

>  <MELTING_POINT_DEGC_OPERA_PRED>
44.8565

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.45E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
5.59E-06

$$$$
Galaxolide
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 8.173 3.1027 0.0 0
M  V30 2 C 7.423 1.8036 0.0 0
M  V30 3 C 7.423 4.4017 0.0 0
M  V30 4 C 5.923 1.8036 0.0 0
M  V30 5 C 5.923 4.4017 0.0 0
M  V30 6 C 5.173 3.1027 0.0 0
M  V30 7 C 5.173 0.5046 0.0 0
M  V30 8 C 5.173 5.7007 0.0 0
M  V30 9 C 3.673 3.1027 0.0 0
M  V30 10 C 3.673 0.5046 0.0 0
M  V30 11 C 2.923 1.8036 0.0 0
M  V30 12 C 2.6693 -0.6101 0.0 0
M  V30 13 C 1.4558 1.4917 0.0 0
M  V30 14 C 1.299 0.0 0.0 0
M  V30 15 C 2.2058 -2.0366 0.0 0
M  V30 16 C 3.673 -1.7247 0.0 0
M  V30 17 C 0.9923 2.9183 0.0 0
M  V30 18 C -0.0113 1.8036 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 14 19
M  V30 19 1 5 6
M  V30 20 1 10 11
M  V30 21 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
155

>  <NAME>
Galaxolide

>  <Molecular Formula>
C18H26O

>  <Monoisotopic Mass>
258.198365

>  <SMILES>
CC1C(C)(C)C2=CC3=C(C=C2C1(C)C)C(C)COC3

>  <InChI>
InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3

>  <InChIKey>
ONKNPOPIGWHAQC-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzopyrans

>  <Subclass>
2-benzopyrans

>  <Parent Level 1>
2-benzopyrans

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.934

>  <cLogS>
-4.641

>  <Druglikeness>
-4.2026

>  <NP-class probability>
0.37

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1C(C)(C)C2=CC3=C(C=C2C1(C)C)C(C)COC3

>  <MS_READY_InChI>
InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3

>  <QSAR_READY_SMILES>
CC1C(C)(C)C2=CC3=C(C=C2C1(C)C)C(C)COC3

>  <QSAR_READY_InChI>
InChI=1S/C18H26O/c1-11-9-19-10-13-7-15-16(8-14(11)13)18(5,6)12(2)17(15,3)4/h7-8,11-12H,9-10H2,1-6H3

>  <DTXSID>
DTXSID8027373

>  <DTXCID>
DTXCID607373

>  <CASRN>
1222-05-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.05E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
1667.25

>  <BOILING_POINT_DEGC_TEST_PRED>
312.099

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.72E-06

>  <DENSITY_G/CM^3_TEST_PRED>
0.964

>  <DEVTOX_TEST_PRED>
0.709

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.80E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
148.724

>  <MELTING_POINT_DEGC_TEST_PRED>
34.352

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.048

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00320627

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
106.834

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.37E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
12.4165

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000385478

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.50E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.76E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
787.789

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
25.0139

>  <BOILING_POINT_DEGC_OPERA_PRED>
325.002

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000304491

>  <OPERA_KM_DAYS_OPERA_PRED>
2.75698

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.18396

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
74355.3

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.89831

>  <MELTING_POINT_DEGC_OPERA_PRED>
-4.98196

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000540769

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.72E-06

$$$$
Aldrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.9135 -0.0932 0.0 0
M  V30 4 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 5 Cl -1.1214 0.8848 0.0 0
M  V30 6 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 7 Cl 0.826 -1.8606 0.0 0
M  V30 8 C -1.0826 -1.7024 0.0 0
M  V30 9 C -0.7681 -2.5994 0.0 0 CFG=1
M  V30 10 Cl -2.4774 -0.3898 0.0 0
M  V30 11 C -1.9597 -2.0689 0.0 0 CFG=2
M  V30 12 Cl -1.8867 -2.4606 0.0 0
M  V30 13 Cl -1.108 -2.8073 0.0 0
M  V30 14 C -1.0375 -3.5901 0.0 0 CFG=1
M  V30 15 C -2.5157 -2.932 0.0 0 CFG=1
M  V30 16 C -1.866 -4.6912 0.0 0
M  V30 17 C -2.0157 -3.798 0.0 0
M  V30 18 C -2.7796 -4.2845 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=1
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=3
M  V30 14 1 11 15 CFG=3
M  V30 15 1 14 16 CFG=1
M  V30 16 1 14 17
M  V30 17 1 15 18 CFG=1
M  V30 18 1 6 8
M  V30 19 1 9 11
M  V30 20 1 15 17
M  V30 21 2 16 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 6 9 11 14 15)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
156

>  <NAME>
Aldrin

>  <Molecular Formula>
C12H8Cl6

>  <Monoisotopic Mass>
361.875712

>  <SMILES>
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3[C@@]1(Cl)C2(Cl)Cl

>  <InChI>
InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2/t4-,5-,6-,7+,10+,11-/m0/s1

>  <InChIKey>
QBYJBZPUGVGKQQ-SJJAEHHWSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organohalogen compounds

>  <Class>
Vinyl halides

>  <Subclass>
Vinyl chlorides

>  <Parent Level 1>
Vinyl chlorides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.0721

>  <cLogS>
-5.872

>  <Druglikeness>
-0.44795

>  <NP-class probability>
0.35

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl

>  <MS_READY_InChI>
InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2

>  <QSAR_READY_SMILES>
ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H8Cl6/c13-8-9(14)11(16)7-5-2-1-4(3-5)6(7)10(8,15)12(11,17)18/h1-2,4-7H,3H2

>  <DTXSID>
DTXSID8020040

>  <DTXCID>
DTXCID10819882

>  <CASRN>
309-00-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.28E-11

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
4017.91

>  <BOILING_POINT_DEGC_TEST_PRED>
355.96

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.91E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.739

>  <DEVTOX_TEST_PRED>
0.493

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.23E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
176.325

>  <MELTING_POINT_DEGC_TEST_PRED>
169.573

>  <AMES_MUTAGENICITY_TEST_PRED>
0.166

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000106414

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.77E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.17E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
8.03E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
5507.68

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
328.804

>  <BOILING_POINT_DEGC_OPERA_PRED>
323.769

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.41E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
23.4902

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.66096

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
48966

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.49722

>  <MELTING_POINT_DEGC_OPERA_PRED>
132.508

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000119472

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
7.28E-08

$$$$
Endosulfan
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.9135 -0.0932 0.0 0
M  V30 4 C -0.1045 -1.4945 0.0 0
M  V30 5 Cl -1.1214 0.8848 0.0 0
M  V30 6 C -1.5826 -0.8364 0.0 0
M  V30 7 Cl 0.826 -1.8606 0.0 0
M  V30 8 C -1.0826 -1.7024 0.0 0
M  V30 9 C -0.7648 -2.5982 0.0 0
M  V30 10 Cl -2.4774 -0.3898 0.0 0
M  V30 11 C -1.961 -2.0656 0.0 0
M  V30 12 Cl -1.9113 -2.4724 0.0 0
M  V30 13 Cl -1.1003 -2.8334 0.0 0
M  V30 14 C -0.6814 -3.5634 0.0 0
M  V30 15 C -2.7341 -2.6495 0.0 0
M  V30 16 O -1.2812 -4.3636 0.0 0
M  V30 17 O -2.9274 -3.6306 0.0 0
M  V30 18 S -2.2808 -4.3935 0.0 0
M  V30 19 O -2.6875 -5.307 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 1 6 8
M  V30 20 1 9 11
M  V30 21 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
157

>  <NAME>
Endosulfan

>  <Molecular Formula>
C9H6O3Cl6S

>  <Monoisotopic Mass>
403.816877

>  <SMILES>
ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl

>  <InChI>
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

>  <InChIKey>
RDYMFSUJUZBWLH-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organic oxoanionic compounds

>  <Subclass>
Organic sulfites

>  <Parent Level 1>
Sulfite esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.1152

>  <cLogS>
-6.545

>  <Druglikeness>
-1.0005

>  <NP-class probability>
0.42

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl

>  <MS_READY_InChI>
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

>  <QSAR_READY_SMILES>
ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl

>  <QSAR_READY_InChI>
InChI=1S/C9H6Cl6O3S/c10-5-6(11)8(13)4-2-18-19(16)17-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

>  <DTXSID>
DTXSID1020560

>  <DTXCID>
DTXCID70560

>  <CASRN>
115-29-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.75E-10

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
318.635

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.40E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.81

>  <DEVTOX_TEST_PRED>
0.484

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.71E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
226.687

>  <MELTING_POINT_DEGC_TEST_PRED>
90.389

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000445656

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.98E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.21E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.30E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3.9244

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.8443

>  <BOILING_POINT_DEGC_OPERA_PRED>
364.832

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.42E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
5.4492

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.81202

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
12875

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.82812

>  <MELTING_POINT_DEGC_OPERA_PRED>
106.051

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.73E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.01E-06

$$$$
Heptachlor
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.9135 -0.0932 0.0 0
M  V30 4 C -0.1045 -1.4945 0.0 0
M  V30 5 Cl -1.1214 0.8848 0.0 0
M  V30 6 C -1.5826 -0.8364 0.0 0
M  V30 7 Cl 0.826 -1.8606 0.0 0
M  V30 8 C -1.0826 -1.7024 0.0 0
M  V30 9 C -0.7681 -2.5994 0.0 0
M  V30 10 Cl -2.4774 -0.3898 0.0 0
M  V30 11 C -1.9597 -2.0689 0.0 0
M  V30 12 Cl -1.8867 -2.4606 0.0 0
M  V30 13 Cl -1.108 -2.8073 0.0 0
M  V30 14 C -1.0375 -3.5901 0.0 0
M  V30 15 C -2.5157 -2.932 0.0 0
M  V30 16 C -2.0157 -3.798 0.0 0
M  V30 17 Cl -3.5102 -2.8275 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 6 8
M  V30 18 1 9 11
M  V30 19 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
158

>  <NAME>
Heptachlor

>  <Molecular Formula>
C10H5Cl7

>  <Monoisotopic Mass>
369.821089

>  <SMILES>
ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

>  <InChI>
InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H

>  <InChIKey>
FRCCEHPWNOQAEU-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organohalogen compounds

>  <Class>
Vinyl halides

>  <Subclass>
Vinyl chlorides

>  <Parent Level 1>
Vinyl chlorides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.1117

>  <cLogS>
-5.793

>  <Druglikeness>
-0.60406

>  <NP-class probability>
0.37

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

>  <MS_READY_InChI>
InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H

>  <QSAR_READY_SMILES>
ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

>  <QSAR_READY_InChI>
InChI=1S/C10H5Cl7/c11-4-2-1-3-5(4)9(15)7(13)6(12)8(3,14)10(9,16)17/h1-5H

>  <DTXSID>
DTXSID3020679

>  <DTXCID>
DTXCID70679

>  <CASRN>
76-44-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.67E-11

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
4436.09

>  <BOILING_POINT_DEGC_TEST_PRED>
317.389

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.81E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.813

>  <DEVTOX_TEST_PRED>
0.441

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.07E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
189.829

>  <MELTING_POINT_DEGC_TEST_PRED>
108.975

>  <AMES_MUTAGENICITY_TEST_PRED>
0.052

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00127938

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.38E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
9.25E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
5.94E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8708.86

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
146.66

>  <BOILING_POINT_DEGC_OPERA_PRED>
310.062

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000292218

>  <OPERA_KM_DAYS_OPERA_PRED>
28.2576

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.7734

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
23997.2

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.09905

>  <MELTING_POINT_DEGC_OPERA_PRED>
95.5231

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000395431

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.82E-07

$$$$
cis-Heptachlor epoxide
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.1045 -1.4945 0.0 0
M  V30 4 C -0.9135 -0.0932 0.0 0
M  V30 5 Cl 0.6386 -2.1636 0.0 0
M  V30 6 C -1.0826 -1.7024 0.0 0
M  V30 7 Cl -0.7653 0.8956 0.0 0
M  V30 8 C -1.5826 -0.8364 0.0 0
M  V30 9 C -2.2022 -0.1155 0.0 0
M  V30 10 Cl -1.1433 -2.7005 0.0 0
M  V30 11 C -2.3385 -1.4127 0.0 0
M  V30 12 Cl -2.5522 -0.3059 0.0 0
M  V30 13 Cl -2.6413 -1.1536 0.0 0
M  V30 14 C -3.1949 0.1465 0.0 0
M  V30 15 C -3.364 -1.4626 0.0 0
M  V30 16 Cl -3.4028 1.1246 0.0 0
M  V30 17 C -3.864 -0.5966 0.0 0
M  V30 18 O -4.364 -1.4626 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 6 8
M  V30 19 1 9 11
M  V30 20 1 15 17
M  V30 21 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
159

>  <NAME>
cis-Heptachlor epoxide

>  <Molecular Formula>
C10H5OCl7

>  <Monoisotopic Mass>
385.816004

>  <SMILES>
C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl

>  <InChI>
InChI=1S/C10H5Cl7O/c11-3-1-2(4-5(3)18-4)9(15)7(13)6(12)8(1,14)10(9,16)17/h1-5H

>  <InChIKey>
ZXFXBSWRVIQKOD-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Oxanes

>  <Subclass>


>  <Parent Level 1>
Oxanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.2373

>  <cLogS>
-5.704

>  <Druglikeness>
-0.29619

>  <NP-class probability>
0.9

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
Endosulfan sulphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.9135 -0.0932 0.0 0
M  V30 4 C -0.1045 -1.4945 0.0 0
M  V30 5 Cl -1.1214 0.8848 0.0 0
M  V30 6 C -1.5826 -0.8364 0.0 0
M  V30 7 Cl 0.826 -1.8606 0.0 0
M  V30 8 C -1.0826 -1.7024 0.0 0
M  V30 9 C -0.7648 -2.5982 0.0 0
M  V30 10 Cl -2.4774 -0.3898 0.0 0
M  V30 11 C -1.961 -2.0656 0.0 0
M  V30 12 Cl -1.9113 -2.4724 0.0 0
M  V30 13 Cl -1.1003 -2.8334 0.0 0
M  V30 14 C -0.6814 -3.5634 0.0 0
M  V30 15 C -2.7341 -2.6495 0.0 0
M  V30 16 O -1.2812 -4.3636 0.0 0
M  V30 17 O -2.9274 -3.6306 0.0 0
M  V30 18 S -2.2808 -4.3935 0.0 0
M  V30 19 O -3.0898 -4.9812 0.0 0
M  V30 20 O -2.1762 -5.388 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 18 19
M  V30 19 2 18 20
M  V30 20 1 6 8
M  V30 21 1 9 11
M  V30 22 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
160

>  <NAME>
Endosulfan sulphate

>  <Molecular Formula>
C9H6O4Cl6S

>  <Monoisotopic Mass>
419.811792

>  <SMILES>
ClC1=C(Cl)C2(Cl)C3COS(=O)(=O)OCC3C1(Cl)C2(Cl)Cl

>  <InChI>
InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

>  <InChIKey>
AAPVQEMYVNZIOO-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic sulfuric acids and derivatives

>  <Subclass>
Sulfuric acid esters

>  <Parent Level 1>
Sulfuric acid diesters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.2513

>  <cLogS>
-4.086

>  <Druglikeness>
-3.2722

>  <NP-class probability>
0.41

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=C(Cl)C2(Cl)C3COS(=O)(=O)OCC3C1(Cl)C2(Cl)Cl

>  <MS_READY_InChI>
InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

>  <QSAR_READY_SMILES>
ClC1=C(Cl)C2(Cl)C3COS(=O)(=O)OCC3C1(Cl)C2(Cl)Cl

>  <QSAR_READY_InChI>
InChI=1S/C9H6Cl6O4S/c10-5-6(11)8(13)4-2-19-20(16,17)18-1-3(4)7(5,12)9(8,14)15/h3-4H,1-2H2

>  <DTXSID>
DTXSID3037541

>  <DTXCID>
DTXCID1017541

>  <CASRN>
1031-07-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.58E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
377.806

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.73E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.974

>  <DEVTOX_TEST_PRED>
0.974

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.17E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
215.837

>  <MELTING_POINT_DEGC_TEST_PRED>
120.615

>  <AMES_MUTAGENICITY_TEST_PRED>
0.357

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
8.07E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
9.93E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.23E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3.21314

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.6067

>  <BOILING_POINT_DEGC_OPERA_PRED>
367.709

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.79E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
6.6025

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.748

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
9506.22

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.65899

>  <MELTING_POINT_DEGC_OPERA_PRED>
181.274

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.80E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.14E-06

$$$$
Endrin ketone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.3195 2.0756 0.0 0
M  V30 2 C 1.3125 0.8947 0.0 0
M  V30 3 Cl 0.3795 1.6049 0.0 0
M  V30 4 C 0.866 0.0 0.0 0
M  V30 5 C 2.3015 0.7466 0.0 0
M  V30 6 Cl -0.0357 -0.448 0.0 0
M  V30 7 C 1.579 -0.7011 0.0 0
M  V30 8 C 0.4085 1.1868 0.0 0
M  V30 9 Cl 3.2081 1.1685 0.0 0
M  V30 10 C 2.4662 -0.2397 0.0 0
M  V30 11 C 1.6127 1.7942 0.0 0
M  V30 12 Cl 1.825 -1.6704 0.0 0
M  V30 13 C 0.2054 -0.7917 0.0 0
M  V30 14 C -0.2044 0.2377 0.0 0
M  V30 15 Cl 3.3609 -0.6862 0.0 0
M  V30 16 C 0.0651 2.2545 0.0 0
M  V30 17 C -1.2188 0.6684 0.0 0
M  V30 18 C -0.7862 1.661 0.0 0
M  V30 19 O -2.2176 0.619 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 17 19
M  V30 19 1 7 10
M  V30 20 1 8 11
M  V30 21 1 13 14
M  V30 22 1 16 17
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
161

>  <NAME>
Endrin ketone

>  <Molecular Formula>
C12H8OCl6

>  <Monoisotopic Mass>
377.870627

>  <SMILES>
C1C2C3C4C1C(=O)C2C5(C3(C(C4(C5Cl)Cl)(Cl)Cl)Cl)Cl

>  <InChI>
InChI=1S/C12H8Cl6O/c13-8-9(14)6-2-1-3(7(6)19)4-5(2)11(9,16)12(17,18)10(4,8)15/h2-6,8H,1H2

>  <InChIKey>
IZHZFAQWVKBTSL-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Monoterpenoids

>  <Parent Level 1>
Monoterpenoids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.4958

>  <cLogS>
-5.14

>  <Druglikeness>
0.1175

>  <NP-class probability>
0.08

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
trans-Chlordane
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.9135 -0.0932 0.0 0
M  V30 4 C -0.1045 -1.4945 0.0 0 CFG=2
M  V30 5 Cl -1.1214 0.8848 0.0 0
M  V30 6 C -1.5826 -0.8364 0.0 0 CFG=2
M  V30 7 Cl 0.826 -1.8606 0.0 0
M  V30 8 C -1.0826 -1.7024 0.0 0
M  V30 9 C -0.7681 -2.5994 0.0 0 CFG=1
M  V30 10 Cl -2.4774 -0.3898 0.0 0
M  V30 11 C -1.9597 -2.0689 0.0 0 CFG=2
M  V30 12 Cl -1.8867 -2.4606 0.0 0
M  V30 13 Cl -1.108 -2.8073 0.0 0
M  V30 14 C -1.0375 -3.5901 0.0 0 CFG=1
M  V30 15 C -2.5157 -2.932 0.0 0
M  V30 16 Cl -0.2944 -4.2592 0.0 0
M  V30 17 C -2.0157 -3.798 0.0 0 CFG=1
M  V30 18 Cl -2.4224 -4.7116 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=3
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=3
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=3
M  V30 14 1 11 15 CFG=3
M  V30 15 1 14 16 CFG=1
M  V30 16 1 17 14
M  V30 17 1 17 18 CFG=3
M  V30 18 1 6 8
M  V30 19 1 9 11
M  V30 20 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 6 9 11 14 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
162

>  <NAME>
trans-Chlordane

>  <Molecular Formula>
C10H6Cl8

>  <Monoisotopic Mass>
405.797766

>  <SMILES>
C1[C@H]2[C@@H]([C@H]([C@@H]1Cl)Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl

>  <InChI>
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5+,8-,9+/m1/s1

>  <InChIKey>
BIWJNBZANLAXMG-GPTKHRSPSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organohalogen compounds

>  <Class>
Vinyl halides

>  <Subclass>
Vinyl chlorides

>  <Parent Level 1>
Vinyl chlorides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.6721

>  <cLogS>
-6.348

>  <Druglikeness>
-0.49448

>  <NP-class probability>
0.37

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
cis-Chlordane
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.9135 -0.0932 0.0 0
M  V30 4 C -0.1045 -1.4945 0.0 0 CFG=1
M  V30 5 Cl -1.1214 0.8848 0.0 0
M  V30 6 C -1.5826 -0.8364 0.0 0 CFG=1
M  V30 7 Cl 0.826 -1.8606 0.0 0
M  V30 8 C -1.0826 -1.7024 0.0 0
M  V30 9 C -0.7681 -2.5994 0.0 0 CFG=1
M  V30 10 Cl -2.4774 -0.3898 0.0 0
M  V30 11 C -1.9597 -2.0689 0.0 0 CFG=2
M  V30 12 Cl -1.8867 -2.4606 0.0 0
M  V30 13 Cl -1.108 -2.8073 0.0 0
M  V30 14 C -1.0375 -3.5901 0.0 0 CFG=1
M  V30 15 C -2.5157 -2.932 0.0 0
M  V30 16 Cl -0.2944 -4.2592 0.0 0
M  V30 17 C -2.0157 -3.798 0.0 0 CFG=2
M  V30 18 Cl -2.4224 -4.7116 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 1 4 7 CFG=1
M  V30 7 1 4 8
M  V30 8 1 9 4
M  V30 9 1 6 10 CFG=1
M  V30 10 1 11 6
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14 CFG=3
M  V30 14 1 11 15 CFG=3
M  V30 15 1 14 16 CFG=1
M  V30 16 1 17 14
M  V30 17 1 17 18 CFG=1
M  V30 18 1 6 8
M  V30 19 1 9 11
M  V30 20 1 15 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 4 6 9 11 14 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
163

>  <NAME>
cis-Chlordane

>  <Molecular Formula>
C10H6Cl8

>  <Monoisotopic Mass>
405.797766

>  <SMILES>
Cl[C@H]1C[C@H]2[C@@H]([C@H]1Cl)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl

>  <InChI>
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3-,4-,5+,8+,9-/m1/s1

>  <InChIKey>
BIWJNBZANLAXMG-KMMBHOGFSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organohalogen compounds

>  <Class>
Vinyl halides

>  <Subclass>
Vinyl chlorides

>  <Parent Level 1>
Vinyl chlorides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.6721

>  <cLogS>
-6.348

>  <Druglikeness>
-0.49448

>  <NP-class probability>
0.37

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

>  <MS_READY_InChI>
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2

>  <QSAR_READY_SMILES>
ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

>  <QSAR_READY_InChI>
InChI=1S/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2

>  <DTXSID>
DTXSID6038326

>  <DTXCID>
DTXCID00820189

>  <CASRN>
5103-71-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.73E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
3810.66

>  <BOILING_POINT_DEGC_TEST_PRED>
326.756

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.31E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.855

>  <DEVTOX_TEST_PRED>
0.367

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.53E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
195.484

>  <MELTING_POINT_DEGC_TEST_PRED>
110.726

>  <AMES_MUTAGENICITY_TEST_PRED>
0.077

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00134276

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000018239

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.04E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.00E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
22474

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
210.882

>  <BOILING_POINT_DEGC_OPERA_PRED>
328.821

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000291713

>  <OPERA_KM_DAYS_OPERA_PRED>
180.302

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.99413

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
60162.5

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.11976

>  <MELTING_POINT_DEGC_OPERA_PRED>
105.974

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.17E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.45E-07

$$$$
Endrin aldehyde
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.4053 1.1941 0.0 0
M  V30 2 C 4.0565 0.4293 0.0 0
M  V30 3 Cl 3.4113 1.084 0.0 0
M  V30 4 C 4.8724 -0.2167 0.0 0
M  V30 5 C 3.2855 -0.401 0.0 0
M  V30 6 Cl 5.7837 0.195 0.0 0
M  V30 7 C 4.67 -1.196 0.0 0
M  V30 8 C 3.0278 0.4294 0.0 0
M  V30 9 Cl 2.4782 0.325 0.0 0
M  V30 10 C 3.6761 -1.3061 0.0 0
M  V30 11 C 2.4951 -1.4159 0.0 0
M  V30 12 Cl 5.6228 -1.4997 0.0 0
M  V30 13 C 4.2684 -2.1118 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 Cl 2.9273 -1.7174 0.0 0
M  V30 16 C 2.9986 -2.2816 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 1.6404 -1.4957 0.0 0
M  V30 19 O 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 17 19
M  V30 19 1 7 10
M  V30 20 1 8 11
M  V30 21 1 10 13
M  V30 22 1 13 16
M  V30 23 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
164

>  <NAME>
Endrin aldehyde

>  <Molecular Formula>
C12H8OCl6

>  <Monoisotopic Mass>
377.870627

>  <SMILES>
ClC12C3C4CC(C=O)C5C4C(Cl)(C13Cl)C(Cl)(Cl)C25Cl

>  <InChI>
InChI=1S/C12H8Cl6O/c13-8-5-3(2-19)1-4-6(5)9(14,12(8,17)18)11(16)7(4)10(8,11)15/h2-7H,1H2

>  <InChIKey>
HCTWZIFNBBCVGM-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Monoterpenoids

>  <Parent Level 1>
Monoterpenoids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.281

>  <cLogS>
-5.108

>  <Druglikeness>
-4.0721

>  <NP-class probability>
0.19

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC12C3C4CC(C=O)C5C4C(Cl)(C13Cl)C(Cl)(Cl)C25Cl

>  <MS_READY_InChI>
InChI=1S/C12H8Cl6O/c13-8-5-3(2-19)1-4-6(5)9(14,12(8,17)18)11(16)7(4)10(8,11)15/h2-7H,1H2

>  <QSAR_READY_SMILES>
ClC12C3C4CC(C=O)C5C4C(Cl)(C13Cl)C(Cl)(Cl)C25Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H8Cl6O/c13-8-5-3(2-19)1-4-6(5)9(14,12(8,17)18)11(16)7(4)10(8,11)15/h2-7H,1H2

>  <DTXSID>
DTXSID10860011

>  <DTXCID>
DTXCID10210259

>  <CASRN>
77287-19-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
369.798

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.06E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.869

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
9.82E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
212.498

>  <MELTING_POINT_DEGC_TEST_PRED>
153.319

>  <AMES_MUTAGENICITY_TEST_PRED>
0.14

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.24E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000008531

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.92E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
725.825

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
519.172

>  <BOILING_POINT_DEGC_OPERA_PRED>
328.162

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000474187

>  <OPERA_KM_DAYS_OPERA_PRED>
14.8576

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.92218

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
83221.9

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.55425

>  <MELTING_POINT_DEGC_OPERA_PRED>
190.765

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.02E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.34E-08

$$$$
Endrin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.9135 -0.0932 0.0 0
M  V30 4 C -0.1045 -1.4945 0.0 0
M  V30 5 Cl -1.1214 0.8848 0.0 0
M  V30 6 C -1.5826 -0.8364 0.0 0
M  V30 7 Cl 0.826 -1.8606 0.0 0
M  V30 8 C -1.0826 -1.7024 0.0 0
M  V30 9 C -0.7684 -2.5995 0.0 0
M  V30 10 Cl -2.4774 -0.3898 0.0 0
M  V30 11 C -1.9596 -2.0691 0.0 0
M  V30 12 Cl -1.8811 -2.4563 0.0 0
M  V30 13 Cl -1.1086 -2.8002 0.0 0
M  V30 14 C -1.1969 -3.9481 0.0 0
M  V30 15 C -2.6751 -3.29 0.0 0
M  V30 16 C -1.866 -4.6912 0.0 0
M  V30 17 C -1.6969 -3.0821 0.0 0
M  V30 18 C -2.7796 -4.2845 0.0 0
M  V30 19 O -2.6751 -5.279 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 4 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 6 8
M  V30 20 1 9 11
M  V30 21 1 15 17
M  V30 22 1 16 18
M  V30 23 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
165

>  <NAME>
Endrin

>  <Molecular Formula>
C12H8OCl6

>  <Monoisotopic Mass>
377.870627

>  <SMILES>
ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl

>  <InChI>
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2

>  <InChIKey>
DFBKLUNHFCTMDC-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Monoterpenoids

>  <Parent Level 1>
Monoterpenoids

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.1977

>  <cLogS>
-5.783

>  <Druglikeness>
-0.044038

>  <NP-class probability>
0.95

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl

>  <MS_READY_InChI>
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2

>  <QSAR_READY_SMILES>
ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2

>  <DTXSID>
DTXSID3048150

>  <DTXCID>
DTXCID9028124

>  <CASRN>
128-10-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.36E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
885.116

>  <BOILING_POINT_DEGC_TEST_PRED>
384.804

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.22E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.842

>  <DEVTOX_TEST_PRED>
0.55

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.55E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
176.016

>  <MELTING_POINT_DEGC_TEST_PRED>
173.786

>  <AMES_MUTAGENICITY_TEST_PRED>
0.019

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
2.84E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.24E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.60E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.02E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8099.26

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
333.114

>  <BOILING_POINT_DEGC_OPERA_PRED>
329.999

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
8.23E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
44.1758

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.56091

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
12041.2

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.11788

>  <MELTING_POINT_DEGC_OPERA_PRED>
201.703

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
5.88E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
5.42E-07

$$$$
4,4'-Dichlorodiphenyldichloroethylene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 1.5 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 3.4641 1.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 2.598 0.9999 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.866 -1.9999 0.0 0
M  V30 12 C 2.598 -2.0 0.0 0
M  V30 13 Cl 0.866 1.0 0.0 0
M  V30 14 Cl 0.0 -0.5 0.0 0
M  V30 15 C 0.866 -2.9999 0.0 0
M  V30 16 C 2.598 -3.0 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 Cl 1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 6 7
M  V30 19 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
166

>  <NAME>
4,4'-Dichlorodiphenyldichloroethylene

>  <Molecular Formula>
C14H8Cl4

>  <Monoisotopic Mass>
315.938008

>  <SMILES>
ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

>  <InChI>
InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H

>  <InChIKey>
UCNVFOCBFJOQAL-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylmethanes

>  <Parent Level 1>
Diphenylmethanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.5325

>  <cLogS>
-6.138

>  <Druglikeness>
-0.81083

>  <NP-class probability>
0.14

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H

>  <QSAR_READY_SMILES>
ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H

>  <DTXSID>
DTXSID9020374

>  <DTXCID>
DTXCID90374

>  <CASRN>
72-55-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.47E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
17298.2

>  <BOILING_POINT_DEGC_TEST_PRED>
360.317

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.64E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.454

>  <DEVTOX_TEST_PRED>
0.419

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.73E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
172.787

>  <MELTING_POINT_DEGC_TEST_PRED>
104.143

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.248

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00121899

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.04E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
18.578

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.53E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.62E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.05E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
12026.1

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
16.6788

>  <BOILING_POINT_DEGC_OPERA_PRED>
336.122

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000041562

>  <OPERA_KM_DAYS_OPERA_PRED>
51.4952

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.44218

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
65976.5

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.73301

>  <MELTING_POINT_DEGC_OPERA_PRED>
89.0227

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
5.97E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.67E-07

$$$$
Methoxychlor
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.0442 -0.9509 0.0 0
M  V30 2 C 7.7942 -2.2499 0.0 0
M  V30 3 Cl 9.0932 -1.5 0.0 0
M  V30 4 Cl 8.5442 -3.549 0.0 0
M  V30 5 C 6.4951 -2.9999 0.0 0
M  V30 6 C 5.1961 -2.2499 0.0 0
M  V30 7 C 6.4951 -4.5 0.0 0
M  V30 8 C 5.1961 -0.75 0.0 0
M  V30 9 C 3.8971 -2.9999 0.0 0
M  V30 10 C 5.1961 -5.2499 0.0 0
M  V30 11 C 7.7942 -5.25 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C 2.598 -2.25 0.0 0
M  V30 14 C 5.1961 -6.7499 0.0 0
M  V30 15 C 7.7942 -6.75 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 C 6.4951 -7.5 0.0 0
M  V30 18 O 1.299 0.0 0.0 0
M  V30 19 O 6.4951 -9.0 0.0 0
M  V30 20 C 0.0 -0.75 0.0 0
M  V30 21 C 7.7942 -9.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 2 12 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 13 16
M  V30 22 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
167

>  <NAME>
Methoxychlor

>  <Molecular Formula>
C16H15O2Cl3

>  <Monoisotopic Mass>
344.013761

>  <SMILES>
COC1=CC=C(C=C1)C(C1=CC=C(OC)C=C1)C(Cl)(Cl)Cl

>  <InChI>
InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3

>  <InChIKey>
IAKOZHOLGAGEJT-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylmethanes

>  <Parent Level 1>
Diphenylmethanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.2512

>  <cLogS>
-4.505

>  <Druglikeness>
-1.6316

>  <NP-class probability>
0.31

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC1=CC=C(C=C1)C(C1=CC=C(OC)C=C1)C(Cl)(Cl)Cl

>  <MS_READY_InChI>
InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3

>  <QSAR_READY_SMILES>
COC1=CC=C(C=C1)C(C1=CC=C(OC)C=C1)C(Cl)(Cl)Cl

>  <QSAR_READY_InChI>
InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3

>  <DTXSID>
DTXSID9020827

>  <DTXCID>
DTXCID30827

>  <CASRN>
72-43-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.02E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
628.058

>  <BOILING_POINT_DEGC_TEST_PRED>
358.501

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.31E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.393

>  <DEVTOX_TEST_PRED>
0.876

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.94E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
199.543

>  <MELTING_POINT_DEGC_TEST_PRED>
79.002

>  <AMES_MUTAGENICITY_TEST_PRED>
0.244

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
134.214

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.62E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
15.6315

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.42E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.94E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.64E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
317.991

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.09595

>  <BOILING_POINT_DEGC_OPERA_PRED>
346.007

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.05E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
28.1939

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.1736

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
79308.3

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.08015

>  <MELTING_POINT_DEGC_OPERA_PRED>
86.9644

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.16E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.45E-07

$$$$
4,4'-Dichlorodiphenyldichloroethane
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 1.5 0.0 0
M  V30 2 C 4.3301 1.0 0.0 0
M  V30 3 C 3.4641 1.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 2.598 0.9999 0.0 0
M  V30 6 C 3.4641 -0.4999 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 0.866 -1.9999 0.0 0
M  V30 12 C 2.598 -2.0 0.0 0
M  V30 13 Cl 0.866 1.0 0.0 0
M  V30 14 Cl 0.0 -0.5 0.0 0
M  V30 15 C 0.866 -2.9999 0.0 0
M  V30 16 C 2.598 -3.0 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 Cl 1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 6 7
M  V30 19 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
168

>  <NAME>
4,4'-Dichlorodiphenyldichloroethane

>  <Molecular Formula>
C14H10Cl4

>  <Monoisotopic Mass>
317.953658

>  <SMILES>
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

>  <InChI>
InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H

>  <InChIKey>
AHJKRLASYNVKDZ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylmethanes

>  <Parent Level 1>
Diphenylmethanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.7902

>  <cLogS>
-5.438

>  <Druglikeness>
-1.3066

>  <NP-class probability>
0.18

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H

>  <QSAR_READY_SMILES>
ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H

>  <DTXSID>
DTXSID4020373

>  <DTXCID>
DTXCID60373

>  <CASRN>
72-54-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.99E-10

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
6606.93

>  <BOILING_POINT_DEGC_TEST_PRED>
357.649

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.08E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.387

>  <DEVTOX_TEST_PRED>
0.409

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.97E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
179.613

>  <MELTING_POINT_DEGC_TEST_PRED>
82.092

>  <AMES_MUTAGENICITY_TEST_PRED>
0.391

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00121339

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
44.493

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
125.064

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.40E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
20.0447

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
8.26E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.24E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.05E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
7808.58

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
11.6922

>  <BOILING_POINT_DEGC_OPERA_PRED>
350.046

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
6.64E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
274.473

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.0191

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
16352.6

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.12894

>  <MELTING_POINT_DEGC_OPERA_PRED>
105.291

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.35E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.81E-07

$$$$
4,4'-Dichlorodiphenyltrichloroethane
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -1.9999 0.0 0
M  V30 2 C 3.4641 -1.4999 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C 1.732 1.4999 0.0 0
M  V30 12 C 0.0 1.4999 0.0 0
M  V30 13 Cl 0.4999 -1.366 0.0 0
M  V30 14 Cl -0.866 -0.9999 0.0 0
M  V30 15 Cl -0.4999 0.366 0.0 0
M  V30 16 C 1.732 2.5 0.0 0
M  V30 17 C 0.0 2.5 0.0 0
M  V30 18 C 0.866 3.0 0.0 0
M  V30 19 Cl 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 6 7
M  V30 20 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
169

>  <NAME>
4,4'-Dichlorodiphenyltrichloroethane

>  <Molecular Formula>
C14H9Cl5

>  <Monoisotopic Mass>
351.914685

>  <SMILES>
ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl

>  <InChI>
InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H

>  <InChIKey>
YVGGHNCTFXOJCH-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylmethanes

>  <Parent Level 1>
Diphenylmethanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
6.6032

>  <cLogS>
-5.941

>  <Druglikeness>
-1.9081

>  <NP-class probability>
0.16

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl

>  <MS_READY_InChI>
InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H

>  <QSAR_READY_SMILES>
ClC1=CC=C(C=C1)C(C1=CC=C(Cl)C=C1)C(Cl)(Cl)Cl

>  <QSAR_READY_InChI>
InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H

>  <DTXSID>
DTXSID4020375

>  <DTXCID>
DTXCID20375

>  <CASRN>
50-29-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.80E-11

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
13335.2

>  <BOILING_POINT_DEGC_TEST_PRED>
365.119

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.73E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.511

>  <DEVTOX_TEST_PRED>
0.422

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.14E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
185.237

>  <MELTING_POINT_DEGC_TEST_PRED>
93.937

>  <AMES_MUTAGENICITY_TEST_PRED>
0.187

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
42.978

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
125.085

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.14E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
11.324

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.36E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.67E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.04E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
19465.9

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
19.653

>  <BOILING_POINT_DEGC_OPERA_PRED>
371.487

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
8.35E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
85.1064

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.56752

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
203163

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.9101

>  <MELTING_POINT_DEGC_OPERA_PRED>
108.43

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.63E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.94E-08

$$$$
Tris(4-tert-butylphenyl) phosphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 35 37 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.732 -0.5 0.0 0
M  V30 2 O 2.598 -0.9999 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 0.866 -1.9999 0.0 0
M  V30 8 C 0.866 0.9999 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C 0.866 -2.9999 0.0 0
M  V30 13 C 0.0 1.4999 0.0 0
M  V30 14 C 1.732 1.5 0.0 0
M  V30 15 C 4.3301 -2.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C 0.0 -3.4999 0.0 0
M  V30 19 C 0.0 2.4999 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 C 5.1961 -1.5 0.0 0
M  V30 22 C -0.866 -2.9999 0.0 0
M  V30 23 C 0.866 3.0 0.0 0
M  V30 24 C 6.0621 -2.0 0.0 0
M  V30 25 C -1.732 -3.4999 0.0 0
M  V30 26 C 0.866 4.0 0.0 0
M  V30 27 C 6.5621 -1.1339 0.0 0
M  V30 28 C 6.9282 -2.5 0.0 0
M  V30 29 C 5.5621 -2.866 0.0 0
M  V30 30 C -1.232 -4.366 0.0 0
M  V30 31 C -2.598 -3.9999 0.0 0
M  V30 32 C -2.232 -2.6339 0.0 0
M  V30 33 C 1.866 4.0 0.0 0
M  V30 34 C 0.866 5.0 0.0 0
M  V30 35 C -0.1339 3.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 15 21
M  V30 21 2 17 22
M  V30 22 2 19 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 24 28
M  V30 28 1 24 29
M  V30 29 1 25 30
M  V30 30 1 25 31
M  V30 31 1 25 32
M  V30 32 1 26 33
M  V30 33 1 26 34
M  V30 34 1 26 35
M  V30 35 1 16 21
M  V30 36 1 18 22
M  V30 37 1 20 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
170

>  <NAME>
Tris(4-tert-butylphenyl) phosphate

>  <Molecular Formula>
C30H39O4P

>  <Monoisotopic Mass>
494.258597

>  <SMILES>
CC(C)(C)C1=CC=C(OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC2=CC=C(C=C2)C(C)(C)C)C=C1

>  <InChI>
InChI=1S/C30H39O4P/c1-28(2,3)22-10-16-25(17-11-22)32-35(31,33-26-18-12-23(13-19-26)29(4,5)6)34-27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3

>  <InChIKey>
LORSVOJSXMHDHF-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Aryl phosphates

>  <Parent Level 2>
Aryl phosphotriesters

>  <Parent Level 3>


>  <cLogP>
9.031

>  <cLogS>
-8.026

>  <Druglikeness>
-21.384

>  <NP-class probability>
0.32

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)(C)C1=CC=C(OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC2=CC=C(C=C2)C(C)(C)C)C=C1

>  <MS_READY_InChI>
InChI=1S/C30H39O4P/c1-28(2,3)22-10-16-25(17-11-22)32-35(31,33-26-18-12-23(13-19-26)29(4,5)6)34-27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3

>  <QSAR_READY_SMILES>
CC(C)(C)C1=CC=C(OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC2=CC=C(C=C2)C(C)(C)C)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C30H39O4P/c1-28(2,3)22-10-16-25(17-11-22)32-35(31,33-26-18-12-23(13-19-26)29(4,5)6)34-27-20-14-24(15-21-27)30(7,8)9/h10-21H,1-9H3

>  <DTXSID>
DTXSID3051466

>  <DTXCID>
DTXCID709866

>  <CASRN>
78-33-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.85E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
864.968

>  <BOILING_POINT_DEGC_TEST_PRED>
428.154

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
9.86E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.048

>  <DEVTOX_TEST_PRED>
0.779

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.82E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
251.991

>  <MELTING_POINT_DEGC_TEST_PRED>
57.715

>  <AMES_MUTAGENICITY_TEST_PRED>
0.13

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.59E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.42E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.86E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
7097.34

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.22752

>  <BOILING_POINT_DEGC_OPERA_PRED>
434.718

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.41E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
6.08117

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6783

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
96828.1

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
8.58554

>  <MELTING_POINT_DEGC_OPERA_PRED>
52.949

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.00E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.75E-07

$$$$
Tri-n-butyl-phosphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 4.3301 0.0 0.0 0
M  V30 2 O 4.3301 -1.0 0.0 0
M  V30 3 O 5.1961 -0.5 0.0 0
M  V30 4 O 4.3301 0.9999 0.0 0
M  V30 5 O 3.4641 -0.5 0.0 0
M  V30 6 C 6.0621 0.0 0.0 0
M  V30 7 C 5.1961 1.4999 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 5.1961 2.4999 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 C 7.7942 0.0 0.0 0
M  V30 13 C 6.0621 2.9999 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 8.6602 -0.5 0.0 0
M  V30 16 C 6.0621 3.9999 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
171

>  <NAME>
Tri-n-butyl-phosphate

>  <Molecular Formula>
C12H27O4P

>  <Monoisotopic Mass>
266.164697

>  <SMILES>
CCCCOP(=O)(OCCCC)OCCCC

>  <InChI>
InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3

>  <InChIKey>
STCOOQWBFONSKY-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Alkyl phosphates

>  <Parent Level 2>
Trialkyl phosphates

>  <Parent Level 3>


>  <cLogP>
3.2251

>  <cLogS>
-2.227

>  <Druglikeness>
-22.281

>  <NP-class probability>
0.28

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCCCOP(=O)(OCCCC)OCCCC

>  <MS_READY_InChI>
InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3

>  <QSAR_READY_SMILES>
CCCCOP(=O)(OCCCC)OCCCC

>  <QSAR_READY_InChI>
InChI=1S/C12H27O4P/c1-4-7-10-14-17(13,15-11-8-5-2)16-12-9-6-3/h4-12H2,1-3H3

>  <DTXSID>
DTXSID3021986

>  <DTXCID>
DTXCID701986

>  <CASRN>
126-73-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.78E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
8.26038

>  <BOILING_POINT_DEGC_TEST_PRED>
281.321

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.08E-07

>  <DENSITY_G/CM^3_TEST_PRED>
0.99

>  <DEVTOX_TEST_PRED>
0.354

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.70E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
162.615

>  <MELTING_POINT_DEGC_TEST_PRED>
-59.452

>  <AMES_MUTAGENICITY_TEST_PRED>
0.08

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0151705

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
28.548

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
147.733

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.00074131

>  <VISCOSITY_CP_CP_TEST_PRED>
4.87528

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000174985

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00312608

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.85E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
29.5118

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.67991

>  <BOILING_POINT_DEGC_OPERA_PRED>
288.948

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.12E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
0.173818

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.877

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
264.326

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.99711

>  <MELTING_POINT_DEGC_OPERA_PRED>
-78.919

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00113583

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00105481

$$$$
Tris(1,3-dichloro-2-propyl)phosphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.5 0.0 0
M  V30 3 C 4.3301 0.9999 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 C 3.4641 1.4999 0.0 0
M  V30 6 P 3.4641 -0.5 0.0 0
M  V30 7 Cl 3.4641 2.4999 0.0 0
M  V30 8 O 3.4641 0.5 0.0 0
M  V30 9 O 3.4641 -1.5 0.0 0
M  V30 10 O 2.598 0.0 0.0 0
M  V30 11 C 4.3301 -1.9999 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 5.1961 -1.4999 0.0 0
M  V30 14 C 4.3301 -3.0 0.0 0
M  V30 15 C 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 Cl 5.1961 -0.4999 0.0 0
M  V30 18 Cl 3.4641 -3.5 0.0 0
M  V30 19 Cl 0.866 -2.0 0.0 0
M  V30 20 Cl 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
172

>  <NAME>
Tris(1,3-dichloro-2-propyl)phosphate

>  <Molecular Formula>
C9H15O4Cl6P

>  <Monoisotopic Mass>
427.883909

>  <SMILES>
ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl

>  <InChI>
InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2

>  <InChIKey>
ASLWPAWFJZFCKF-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Alkyl phosphates

>  <Parent Level 2>
Trialkyl phosphates

>  <Parent Level 3>


>  <cLogP>
2.9524

>  <cLogS>
-4.147

>  <Druglikeness>
-18.826

>  <NP-class probability>
0.63

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl

>  <MS_READY_InChI>
InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2

>  <QSAR_READY_SMILES>
ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl

>  <QSAR_READY_InChI>
InChI=1S/C9H15Cl6O4P/c10-1-7(2-11)17-20(16,18-8(3-12)4-13)19-9(5-14)6-15/h7-9H,1-6H2

>  <DTXSID>
DTXSID9026261

>  <DTXCID>
DTXCID206261

>  <CASRN>
13674-87-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.75E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
14.9279

>  <BOILING_POINT_DEGC_TEST_PRED>
373.105

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.88E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.55

>  <DEVTOX_TEST_PRED>
0.546

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.28E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
214.568

>  <MELTING_POINT_DEGC_TEST_PRED>
12.516

>  <AMES_MUTAGENICITY_TEST_PRED>
0.601

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00452898

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
44.761

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
133.074

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
8.57038

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.64E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.81E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.33E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
12.0292

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.076

>  <BOILING_POINT_DEGC_OPERA_PRED>
313.296

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.15E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.302002

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.2681

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
344.97

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.65041

>  <MELTING_POINT_DEGC_OPERA_PRED>
26.9153

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
5.26E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.65E-05

$$$$
Tri-o-cresyl phosphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.732 -0.5 0.0 0
M  V30 2 O 2.598 -0.9999 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 0.866 -1.9999 0.0 0
M  V30 8 C 0.866 0.9999 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 0.866 -2.9999 0.0 0
M  V30 12 C 0.0 -1.5 0.0 0
M  V30 13 C 0.0 1.4999 0.0 0
M  V30 14 C 1.732 1.5 0.0 0
M  V30 15 C 4.3301 -2.0 0.0 0
M  V30 16 C 2.598 -1.9999 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 0.0 -3.5 0.0 0
M  V30 19 C 1.732 -3.4999 0.0 0
M  V30 20 C -0.866 -2.0 0.0 0
M  V30 21 C 0.0 2.4999 0.0 0
M  V30 22 C -0.866 0.9999 0.0 0
M  V30 23 C 1.732 2.5 0.0 0
M  V30 24 C 5.1961 -1.5 0.0 0
M  V30 25 C -0.866 -3.0 0.0 0
M  V30 26 C 0.866 2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 1 11 18
M  V30 18 1 11 19
M  V30 19 2 12 20
M  V30 20 1 13 21
M  V30 21 1 13 22
M  V30 22 2 14 23
M  V30 23 2 15 24
M  V30 24 2 18 25
M  V30 25 2 21 26
M  V30 26 1 17 24
M  V30 27 1 20 25
M  V30 28 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
173

>  <NAME>
Tri-o-cresyl phosphate

>  <Molecular Formula>
C21H21O4P

>  <Monoisotopic Mass>
368.117747

>  <SMILES>
CC1=C(OP(=O)(OC2=C(C)C=CC=C2)OC2=C(C)C=CC=C2)C=CC=C1

>  <InChI>
InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3

>  <InChIKey>
YSMRWXYRXBRSND-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Aryl phosphates

>  <Parent Level 2>
Aryl phosphotriesters

>  <Parent Level 3>


>  <cLogP>
5.317

>  <cLogS>
-5.578

>  <Druglikeness>
-18.505

>  <NP-class probability>
0.39

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=C(OP(=O)(OC2=C(C)C=CC=C2)OC2=C(C)C=CC=C2)C=CC=C1

>  <MS_READY_InChI>
InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3

>  <QSAR_READY_SMILES>
CC1=C(OP(=O)(OC2=C(C)C=CC=C2)OC2=C(C)C=CC=C2)C=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C21H21O4P/c1-16-10-4-7-13-19(16)23-26(22,24-20-14-8-5-11-17(20)2)25-21-15-9-6-12-18(21)3/h4-15H,1-3H3

>  <DTXSID>
DTXSID6032192

>  <DTXCID>
DTXCID4012192

>  <CASRN>
78-30-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.46E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
83.5603

>  <BOILING_POINT_DEGC_TEST_PRED>
405.503

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.10E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.17

>  <DEVTOX_TEST_PRED>
0.488

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.46E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
229.118

>  <MELTING_POINT_DEGC_TEST_PRED>
74.52

>  <AMES_MUTAGENICITY_TEST_PRED>
0.085

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00737904

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.28E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
38.5478

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.11E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.84E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.65E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
292.284

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.68005

>  <BOILING_POINT_DEGC_OPERA_PRED>
422.191

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.08E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
3.15344

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7031

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
3057.89

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.14971

>  <MELTING_POINT_DEGC_OPERA_PRED>
51.8806

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.11E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.19E-07

$$$$
Tri-m-cresyl phosphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.598 -0.75 0.0 0
M  V30 2 O 3.8971 -1.5 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 O 2.598 -2.25 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 1.299 -2.9999 0.0 0
M  V30 8 C 1.299 1.5 0.0 0
M  V30 9 C 5.1961 -2.25 0.0 0
M  V30 10 C 6.4951 0.0 0.0 0
M  V30 11 C 1.299 -4.4999 0.0 0
M  V30 12 C 0.0 -2.25 0.0 0
M  V30 13 C 0.0 2.2499 0.0 0
M  V30 14 C 2.598 2.25 0.0 0
M  V30 15 C 6.4951 -3.0 0.0 0
M  V30 16 C 7.7942 -0.75 0.0 0
M  V30 17 C 0.0 -5.25 0.0 0
M  V30 18 C -1.299 -3.0 0.0 0
M  V30 19 C 0.0 3.7499 0.0 0
M  V30 20 C 2.598 3.75 0.0 0
M  V30 21 C 7.7942 -2.25 0.0 0
M  V30 22 C 6.4951 -4.5 0.0 0
M  V30 23 C -1.299 -4.5 0.0 0
M  V30 24 C 0.0 -6.7499 0.0 0
M  V30 25 C 1.299 4.5 0.0 0
M  V30 26 C -1.299 4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 15 21
M  V30 21 1 15 22
M  V30 22 2 17 23
M  V30 23 1 17 24
M  V30 24 2 19 25
M  V30 25 1 19 26
M  V30 26 1 16 21
M  V30 27 1 18 23
M  V30 28 1 20 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
174

>  <NAME>
Tri-m-cresyl phosphate

>  <Molecular Formula>
C21H21O4P

>  <Monoisotopic Mass>
368.117747

>  <SMILES>
CC1=CC=CC(OP(=O)(OC2=CC(C)=CC=C2)OC2=CC(C)=CC=C2)=C1

>  <InChI>
InChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3

>  <InChIKey>
RMLPZKRPSQVRAB-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Aryl phosphates

>  <Parent Level 2>
Aryl phosphotriesters

>  <Parent Level 3>


>  <cLogP>
5.317

>  <cLogS>
-5.578

>  <Druglikeness>
-18.505

>  <NP-class probability>
0.34

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC=CC(OP(=O)(OC2=CC(C)=CC=C2)OC2=CC(C)=CC=C2)=C1

>  <MS_READY_InChI>
InChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3

>  <QSAR_READY_SMILES>
CC1=CC=CC(OP(=O)(OC2=CC(C)=CC=C2)OC2=CC(C)=CC=C2)=C1

>  <QSAR_READY_InChI>
InChI=1S/C21H21O4P/c1-16-7-4-10-19(13-16)23-26(22,24-20-11-5-8-17(2)14-20)25-21-12-6-9-18(3)15-21/h4-15H,1-3H3

>  <DTXSID>
DTXSID4026216

>  <DTXCID>
DTXCID706216

>  <CASRN>
563-04-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.61E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
96.6051

>  <BOILING_POINT_DEGC_TEST_PRED>
408.67

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.07E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.17

>  <DEVTOX_TEST_PRED>
0.479

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.04E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
231.316

>  <MELTING_POINT_DEGC_TEST_PRED>
73.214

>  <AMES_MUTAGENICITY_TEST_PRED>
0.231

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0199986

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.29E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
50.4661

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.73E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.76E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.65E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
686.674

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.2271

>  <BOILING_POINT_DEGC_OPERA_PRED>
421.959

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
8.26E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
1.29491

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7031

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
3011.32

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.1354

>  <MELTING_POINT_DEGC_OPERA_PRED>
41.3917

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.96E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.29E-07

$$$$
Tri-p-cresyl-phosphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.732 -0.5 0.0 0
M  V30 2 O 2.598 -0.9999 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 0.866 -1.9999 0.0 0
M  V30 8 C 0.866 0.9999 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C 0.866 -2.9999 0.0 0
M  V30 13 C 0.0 1.4999 0.0 0
M  V30 14 C 1.732 1.5 0.0 0
M  V30 15 C 4.3301 -2.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C 0.0 -3.4999 0.0 0
M  V30 19 C 0.0 2.4999 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 C 5.1961 -1.5 0.0 0
M  V30 22 C -0.866 -2.9999 0.0 0
M  V30 23 C 0.866 3.0 0.0 0
M  V30 24 C 6.0621 -2.0 0.0 0
M  V30 25 C -1.732 -3.4999 0.0 0
M  V30 26 C 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 15 21
M  V30 21 2 17 22
M  V30 22 2 19 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 1 16 21
M  V30 27 1 18 22
M  V30 28 1 20 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
175

>  <NAME>
Tri-p-cresyl-phosphate

>  <Molecular Formula>
C21H21O4P

>  <Monoisotopic Mass>
368.117747

>  <SMILES>
CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC2=CC=C(C)C=C2)C=C1

>  <InChI>
InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3

>  <InChIKey>
BOSMZFBHAYFUBJ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Aryl phosphates

>  <Parent Level 2>
Aryl phosphotriesters

>  <Parent Level 3>


>  <cLogP>
5.317

>  <cLogS>
-5.578

>  <Druglikeness>
-18.505

>  <NP-class probability>
0.34

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC2=CC=C(C)C=C2)C=C1

>  <MS_READY_InChI>
InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3

>  <QSAR_READY_SMILES>
CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC2=CC=C(C)C=C2)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3

>  <DTXSID>
DTXSID5052676

>  <DTXCID>
DTXCID801391

>  <CASRN>
78-32-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.27E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
89.7429

>  <BOILING_POINT_DEGC_TEST_PRED>
408.591

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.45E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.175

>  <DEVTOX_TEST_PRED>
0.496

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.68E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
225.996

>  <MELTING_POINT_DEGC_TEST_PRED>
59.708

>  <AMES_MUTAGENICITY_TEST_PRED>
0.059

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0054325

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.49E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
51.1682

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.07E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.73E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.65E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
686.674

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.68015

>  <BOILING_POINT_DEGC_OPERA_PRED>
421.959

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.57E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
1.02538

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7031

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
10418.8

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.1314

>  <MELTING_POINT_DEGC_OPERA_PRED>
61.6317

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.95E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
8.12E-07

$$$$
Isodecyl diphenyl phosphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 12.9903 -0.75 0.0 0
M  V30 2 O 12.9903 0.7499 0.0 0
M  V30 3 O 14.2894 0.0 0.0 0
M  V30 4 O 12.9903 -2.25 0.0 0
M  V30 5 O 11.6913 0.0 0.0 0
M  V30 6 C 15.5884 -0.75 0.0 0
M  V30 7 C 11.6913 -3.0 0.0 0
M  V30 8 C 10.3923 -0.75 0.0 0
M  V30 9 C 15.5884 -2.25 0.0 0
M  V30 10 C 16.8874 0.0 0.0 0
M  V30 11 C 10.3923 -2.2499 0.0 0
M  V30 12 C 11.6913 -4.4999 0.0 0
M  V30 13 C 9.0932 0.0 0.0 0
M  V30 14 C 16.8874 -3.0 0.0 0
M  V30 15 C 18.1865 -0.75 0.0 0
M  V30 16 C 9.0932 -3.0 0.0 0
M  V30 17 C 10.3923 -5.2499 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 18.1865 -2.25 0.0 0
M  V30 20 C 9.0932 -4.4999 0.0 0
M  V30 21 C 6.4951 0.0 0.0 0
M  V30 22 C 5.1961 -0.75 0.0 0
M  V30 23 C 3.8971 0.0 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 1.299 0.0 0.0 0
M  V30 26 C 1.299 1.5 0.0 0
M  V30 27 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 2 10 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 25 26
M  V30 26 1 25 27
M  V30 27 1 15 19
M  V30 28 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
176

>  <NAME>
Isodecyl diphenyl phosphate

>  <Molecular Formula>
C22H31O4P

>  <Monoisotopic Mass>
390.195997

>  <SMILES>
CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1

>  <InChI>
InChI=1S/C22H31O4P/c1-20(2)14-8-4-3-5-13-19-24-27(23,25-21-15-9-6-10-16-21)26-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3

>  <InChIKey>
RYUJRXVZSJCHDZ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Aryl phosphates

>  <Parent Level 2>
Aryl phosphotriesters

>  <Parent Level 3>


>  <cLogP>
6.4222

>  <cLogS>
-5.283

>  <Druglikeness>
-26.601

>  <NP-class probability>
0.33

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C22H31O4P/c1-20(2)14-8-4-3-5-13-19-24-27(23,25-21-15-9-6-10-16-21)26-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3

>  <QSAR_READY_SMILES>
CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C22H31O4P/c1-20(2)14-8-4-3-5-13-19-24-27(23,25-21-15-9-6-10-16-21)26-22-17-11-7-12-18-22/h6-7,9-12,15-18,20H,3-5,8,13-14,19H2,1-2H3

>  <DTXSID>
DTXSID60274200

>  <DTXCID>
DTXCID105465

>  <CASRN>
NOCAS_274200

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
8.94E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
50.6991

>  <BOILING_POINT_DEGC_TEST_PRED>
415.967

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.11E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.101

>  <DEVTOX_TEST_PRED>
0.626

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.58E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
230.223

>  <MELTING_POINT_DEGC_TEST_PRED>
2.689

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.007

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00914113

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
5.21E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
38.815

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.48E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.12E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.32E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
195.453

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.22715

>  <BOILING_POINT_DEGC_OPERA_PRED>
400.845

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.07E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
2.62001

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6982

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
56325.9

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.43977

>  <MELTING_POINT_DEGC_OPERA_PRED>
-0.852085

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.34E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.09E-06

$$$$
Tris(isopropylphenyl)phosphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 2.598 -0.75 0.0 0
M  V30 2 O 3.8971 -1.5 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 O 2.598 -2.25 0.0 0
M  V30 5 O 1.299 0.0 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 1.299 -3.0 0.0 0
M  V30 8 C 1.299 1.5 0.0 0
M  V30 9 C 6.4951 0.0 0.0 0
M  V30 10 C 5.1961 -2.2499 0.0 0
M  V30 11 C 1.299 -4.4999 0.0 0
M  V30 12 C 0.0 -2.25 0.0 0
M  V30 13 C 0.0 2.2499 0.0 0
M  V30 14 C 2.598 2.25 0.0 0
M  V30 15 C 7.7942 -0.75 0.0 0
M  V30 16 C 6.4951 1.5 0.0 0
M  V30 17 C 6.4951 -2.9999 0.0 0
M  V30 18 C 0.0 -5.25 0.0 0
M  V30 19 C 2.598 -5.25 0.0 0
M  V30 20 C -1.299 -3.0 0.0 0
M  V30 21 C 0.0 3.75 0.0 0
M  V30 22 C -1.299 1.4999 0.0 0
M  V30 23 C 2.598 3.75 0.0 0
M  V30 24 C 7.7942 -2.25 0.0 0
M  V30 25 C 5.1961 2.2499 0.0 0
M  V30 26 C 7.7942 2.25 0.0 0
M  V30 27 C -1.299 -4.5 0.0 0
M  V30 28 C 3.8971 -4.5 0.0 0
M  V30 29 C 2.598 -6.75 0.0 0
M  V30 30 C 1.299 4.5 0.0 0
M  V30 31 C -1.299 0.0 0.0 0
M  V30 32 C -2.598 2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 1 11 18
M  V30 18 1 11 19
M  V30 19 2 12 20
M  V30 20 1 13 21
M  V30 21 1 13 22
M  V30 22 2 14 23
M  V30 23 2 15 24
M  V30 24 1 16 25
M  V30 25 1 16 26
M  V30 26 2 18 27
M  V30 27 1 19 28
M  V30 28 1 19 29
M  V30 29 2 21 30
M  V30 30 1 22 31
M  V30 31 1 22 32
M  V30 32 1 17 24
M  V30 33 1 20 27
M  V30 34 1 23 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
177

>  <NAME>
Tris(isopropylphenyl)phosphate

>  <Molecular Formula>
C27H33O4P

>  <Monoisotopic Mass>
452.211647

>  <SMILES>
CC(C)C1=CC=CC=C1OP(=O)(OC1=CC=CC=C1C(C)C)OC1=CC=CC=C1C(C)C

>  <InChI>
InChI=1S/C27H33O4P/c1-19(2)22-13-7-10-16-25(22)29-32(28,30-26-17-11-8-14-23(26)20(3)4)31-27-18-12-9-15-24(27)21(5)6/h7-21H,1-6H3

>  <InChIKey>
LIPMRGQQBZJCTM-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Aryl phosphates

>  <Parent Level 2>
Aryl phosphotriesters

>  <Parent Level 3>


>  <cLogP>
7.8463

>  <cLogS>
-7.159

>  <Druglikeness>
-18.448

>  <NP-class probability>
0.36

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)C1=CC=CC=C1OP(=O)(OC1=CC=CC=C1C(C)C)OC1=CC=CC=C1C(C)C

>  <MS_READY_InChI>
InChI=1S/C27H33O4P/c1-19(2)22-13-7-10-16-25(22)29-32(28,30-26-17-11-8-14-23(26)20(3)4)31-27-18-12-9-15-24(27)21(5)6/h7-21H,1-6H3

>  <QSAR_READY_SMILES>
CC(C)C1=CC=CC=C1OP(=O)(OC1=CC=CC=C1C(C)C)OC1=CC=CC=C1C(C)C

>  <QSAR_READY_InChI>
InChI=1S/C27H33O4P/c1-19(2)22-13-7-10-16-25(22)29-32(28,30-26-17-11-8-14-23(26)20(3)4)31-27-18-12-9-15-24(27)21(5)6/h7-21H,1-6H3

>  <DTXSID>
DTXSID00214802

>  <DTXCID>
DTXCID90137293

>  <CASRN>
64532-95-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.93E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
118.304

>  <BOILING_POINT_DEGC_TEST_PRED>
438.646

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.63E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.101

>  <DEVTOX_TEST_PRED>
0.439

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.49E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
254.122

>  <MELTING_POINT_DEGC_TEST_PRED>
63.714

>  <AMES_MUTAGENICITY_TEST_PRED>
0.271

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.06E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.70E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.81E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
6728.9

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.22749

>  <BOILING_POINT_DEGC_OPERA_PRED>
452.722

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.75E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
2.59394

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6806

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
65987.8

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.02495

>  <MELTING_POINT_DEGC_OPERA_PRED>
55.123

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.69E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.96E-07

$$$$
Tris(3,5-xylenyl)phosphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 31 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.732 -0.5 0.0 0
M  V30 2 O 2.598 -0.9999 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 0.866 -1.9999 0.0 0
M  V30 8 C 0.866 0.9999 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C 0.866 -2.9999 0.0 0
M  V30 13 C 0.0 1.4999 0.0 0
M  V30 14 C 1.732 1.5 0.0 0
M  V30 15 C 4.3301 -2.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C 0.0 -3.4999 0.0 0
M  V30 19 C 0.0 2.4999 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 C 5.1961 -1.5 0.0 0
M  V30 22 C 4.3301 -3.0 0.0 0
M  V30 23 C 6.0621 0.0 0.0 0
M  V30 24 C -0.866 -2.9999 0.0 0
M  V30 25 C -1.732 -1.4999 0.0 0
M  V30 26 C 0.0 -4.4999 0.0 0
M  V30 27 C 0.866 3.0 0.0 0
M  V30 28 C -0.866 2.9999 0.0 0
M  V30 29 C 2.598 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 15 21
M  V30 21 1 15 22
M  V30 22 1 16 23
M  V30 23 2 17 24
M  V30 24 1 17 25
M  V30 25 1 18 26
M  V30 26 2 19 27
M  V30 27 1 19 28
M  V30 28 1 20 29
M  V30 29 1 16 21
M  V30 30 1 18 24
M  V30 31 1 20 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
178

>  <NAME>
Tris(3,5-xylenyl)phosphate

>  <Molecular Formula>
C24H27O4P

>  <Monoisotopic Mass>
410.164697

>  <SMILES>
CC1=CC(OP(=O)(OC2=CC(C)=CC(C)=C2)OC2=CC(C)=CC(C)=C2)=CC(C)=C1

>  <InChI>
InChI=1S/C24H27O4P/c1-16-7-17(2)11-22(10-16)26-29(25,27-23-12-18(3)8-19(4)13-23)28-24-14-20(5)9-21(6)15-24/h7-15H,1-6H3

>  <InChIKey>
LLPMAOBOEQFPRE-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Aryl phosphates

>  <Parent Level 2>
Aryl phosphotriesters

>  <Parent Level 3>


>  <cLogP>
6.3487

>  <cLogS>
-6.61

>  <Druglikeness>
-18.505

>  <NP-class probability>
0.34

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC(OP(=O)(OC2=CC(C)=CC(C)=C2)OC2=CC(C)=CC(C)=C2)=CC(C)=C1

>  <MS_READY_InChI>
InChI=1S/C24H27O4P/c1-16-7-17(2)11-22(10-16)26-29(25,27-23-12-18(3)8-19(4)13-23)28-24-14-20(5)9-21(6)15-24/h7-15H,1-6H3

>  <QSAR_READY_SMILES>
CC1=CC(OP(=O)(OC2=CC(C)=CC(C)=C2)OC2=CC(C)=CC(C)=C2)=CC(C)=C1

>  <QSAR_READY_InChI>
InChI=1S/C24H27O4P/c1-16-7-17(2)11-22(10-16)26-29(25,27-23-12-18(3)8-19(4)13-23)28-24-14-20(5)9-21(6)15-24/h7-15H,1-6H3

>  <DTXSID>
DTXSID10274134

>  <DTXCID>
DTXCID606267

>  <CASRN>
25653-16-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.62E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
115.345

>  <BOILING_POINT_DEGC_TEST_PRED>
432.609

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.58E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.125

>  <DEVTOX_TEST_PRED>
0.515

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.29E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
245.821

>  <MELTING_POINT_DEGC_TEST_PRED>
87.824

>  <AMES_MUTAGENICITY_TEST_PRED>
0.034

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.32E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
6.32E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.30E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
2386.07

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.22729

>  <BOILING_POINT_DEGC_OPERA_PRED>
430.807

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.46E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
2.45329

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6843

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
32749.5

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.5759

>  <MELTING_POINT_DEGC_OPERA_PRED>
63.7252

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.07E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.18E-06

$$$$
Tris(2-butoxyethyl) phosphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 6.9282 -0.5 0.0 0
M  V30 2 O 6.0621 -0.9999 0.0 0
M  V30 3 O 7.7942 0.0 0.0 0
M  V30 4 O 6.9282 -1.4999 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 8.6602 -0.5 0.0 0
M  V30 7 C 6.0621 -2.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 9.5262 0.0 0.0 0
M  V30 10 C 6.0621 -3.0 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 10.3923 -0.5 0.0 0
M  V30 13 O 5.1961 -3.4999 0.0 0
M  V30 14 O 3.4641 -0.5 0.0 0
M  V30 15 C 11.2583 0.0 0.0 0
M  V30 16 C 5.1961 -4.5 0.0 0
M  V30 17 C 2.598 0.0 0.0 0
M  V30 18 C 12.1243 -0.5 0.0 0
M  V30 19 C 4.3301 -5.0 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 12.9903 0.0 0.0 0
M  V30 22 C 4.3301 -5.9999 0.0 0
M  V30 23 C 0.866 0.0 0.0 0
M  V30 24 C 13.8564 -0.5 0.0 0
M  V30 25 C 3.4641 -6.4999 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
179

>  <NAME>
Tris(2-butoxyethyl) phosphate

>  <Molecular Formula>
C18H39O7P

>  <Monoisotopic Mass>
398.243342

>  <SMILES>
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC

>  <InChI>
InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3

>  <InChIKey>
WTLBZVNBAKMVDP-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Alkyl phosphates

>  <Parent Level 2>
Trialkyl phosphates

>  <Parent Level 3>


>  <cLogP>
2.9476

>  <cLogS>
-1.99

>  <Druglikeness>
-34.042

>  <NP-class probability>
0.45

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC

>  <MS_READY_InChI>
InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3

>  <QSAR_READY_SMILES>
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC

>  <QSAR_READY_InChI>
InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3

>  <DTXSID>
DTXSID5021758

>  <DTXCID>
DTXCID201758

>  <CASRN>
78-51-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.51E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
6.09537

>  <BOILING_POINT_DEGC_TEST_PRED>
353.92

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.39E-07

>  <DENSITY_G/CM^3_TEST_PRED>
0.986

>  <DEVTOX_TEST_PRED>
0.501

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.90E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
211.708

>  <MELTING_POINT_DEGC_TEST_PRED>
-63.425

>  <AMES_MUTAGENICITY_TEST_PRED>
0.045

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0127938

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
31.448

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
161.541

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.78E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000592925

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.73E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
5.75762

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.67992

>  <BOILING_POINT_DEGC_OPERA_PRED>
345.388

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
7.29E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
7.70993

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7266

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
12390.5

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.7494

>  <MELTING_POINT_DEGC_OPERA_PRED>
-69.8844

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.71E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00274966

$$$$
Tris(2-chloroethyl) phosphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.3923 -0.75 0.0 0
M  V30 2 C 9.0932 0.0 0.0 0
M  V30 3 C 7.7942 -0.75 0.0 0
M  V30 4 O 6.4951 0.0 0.0 0
M  V30 5 P 5.1961 -0.75 0.0 0
M  V30 6 O 5.1961 0.75 0.0 0
M  V30 7 O 5.1961 -2.25 0.0 0
M  V30 8 O 3.8971 0.0 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 C 3.8971 -4.5 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 Cl 2.598 -5.25 0.0 0
M  V30 14 Cl 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 4 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
180

>  <NAME>
Tris(2-chloroethyl) phosphate

>  <Molecular Formula>
C6H12O4Cl3P

>  <Monoisotopic Mass>
283.953878

>  <SMILES>
ClCCOP(=O)(OCCCl)OCCCl

>  <InChI>
InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2

>  <InChIKey>
HQUQLFOMPYWACS-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Alkyl phosphates

>  <Parent Level 2>
Trialkyl phosphates

>  <Parent Level 3>


>  <cLogP>
1.1866

>  <cLogS>
-1.81

>  <Druglikeness>
-18.491

>  <NP-class probability>
0.68

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClCCOP(=O)(OCCCl)OCCCl

>  <MS_READY_InChI>
InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2

>  <QSAR_READY_SMILES>
ClCCOP(=O)(OCCCl)OCCCl

>  <QSAR_READY_InChI>
InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2

>  <DTXSID>
DTXSID5021411

>  <DTXCID>
DTXCID601411

>  <CASRN>
115-96-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.31E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
5.01187

>  <BOILING_POINT_DEGC_TEST_PRED>
295.075

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.78E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.422

>  <DEVTOX_TEST_PRED>
0.483

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.07E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
164.231

>  <MELTING_POINT_DEGC_TEST_PRED>
-9.58

>  <AMES_MUTAGENICITY_TEST_PRED>
0.976

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00157036

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
37.229

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
137.63

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000879023

>  <VISCOSITY_CP_CP_TEST_PRED>
3.96278

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000645654

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00506991

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.90E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1.28864

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.68021

>  <BOILING_POINT_DEGC_OPERA_PRED>
329.906

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.26E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.218957

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.41392

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
14.5644

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.44108

>  <MELTING_POINT_DEGC_OPERA_PRED>
-34.9682

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0608845

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0245937

$$$$
Tris(1-chloro-2-propyl) phosphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 C 5.1961 -1.4999 0.0 0
M  V30 6 P 3.4641 -0.5 0.0 0
M  V30 7 O 3.4641 0.5 0.0 0
M  V30 8 O 3.4641 -1.5 0.0 0
M  V30 9 O 2.598 0.0 0.0 0
M  V30 10 C 2.598 -2.0 0.0 0
M  V30 11 C 2.598 0.9999 0.0 0
M  V30 12 C 2.598 -3.0 0.0 0
M  V30 13 C 1.732 -1.4999 0.0 0
M  V30 14 C 1.732 1.4999 0.0 0
M  V30 15 C 3.4641 1.4999 0.0 0
M  V30 16 Cl 1.732 -3.4999 0.0 0
M  V30 17 Cl 1.732 2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
181

>  <NAME>
Tris(1-chloro-2-propyl) phosphate

>  <Molecular Formula>
C9H18O4Cl3P

>  <Monoisotopic Mass>
326.000828

>  <SMILES>
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl

>  <InChI>
InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3

>  <InChIKey>
KVMPUXDNESXNOH-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Alkyl phosphates

>  <Parent Level 2>
Trialkyl phosphates

>  <Parent Level 3>


>  <cLogP>
2.2645

>  <cLogS>
-2.944

>  <Druglikeness>
-18.781

>  <NP-class probability>
0.44

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl

>  <MS_READY_InChI>
InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3

>  <QSAR_READY_SMILES>
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl

>  <QSAR_READY_InChI>
InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3

>  <DTXSID>
DTXSID5026259

>  <DTXCID>
DTXCID106259

>  <CASRN>
13674-84-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.29E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
13.7721

>  <BOILING_POINT_DEGC_TEST_PRED>
317.718

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.03E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.323

>  <DEVTOX_TEST_PRED>
0.594

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.00002208

>  <FLASH_POINT_DEGC_TEST_PRED>
177.78

>  <MELTING_POINT_DEGC_TEST_PRED>
-23.932

>  <AMES_MUTAGENICITY_TEST_PRED>
0.966

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00125026

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
34.209

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
132.101

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000460257

>  <VISCOSITY_CP_CP_TEST_PRED>
5.74116

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000295801

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00104713

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.35E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
7.93381

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.67982

>  <BOILING_POINT_DEGC_OPERA_PRED>
282.795

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.35E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0491101

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.84716

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
168.207

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.59155

>  <MELTING_POINT_DEGC_OPERA_PRED>
-39.9969

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0037411

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00362618

$$$$
Tris(2-ethylhexyl) phosphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 6.0621 0.0 0.0 0
M  V30 2 O 6.0621 -0.9999 0.0 0
M  V30 3 O 6.9282 -0.5 0.0 0
M  V30 4 O 6.0621 0.9999 0.0 0
M  V30 5 O 5.1961 -0.5 0.0 0
M  V30 6 C 7.7942 0.0 0.0 0
M  V30 7 C 6.9282 1.4999 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 8.6602 -0.5 0.0 0
M  V30 10 C 6.9282 2.4999 0.0 0
M  V30 11 C 3.4641 -0.5 0.0 0
M  V30 12 C 9.5262 0.0 0.0 0
M  V30 13 C 8.6602 -1.5 0.0 0
M  V30 14 C 7.7942 2.9999 0.0 0
M  V30 15 C 6.0621 3.0 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 3.4641 -1.5 0.0 0
M  V30 18 C 10.3923 -0.5 0.0 0
M  V30 19 C 9.5262 -2.0 0.0 0
M  V30 20 C 7.7942 3.9999 0.0 0
M  V30 21 C 5.1961 2.5 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 4.3301 -2.0 0.0 0
M  V30 24 C 11.2583 0.0 0.0 0
M  V30 25 C 8.6602 4.4999 0.0 0
M  V30 26 C 0.866 0.0 0.0 0
M  V30 27 C 12.1243 -0.5 0.0 0
M  V30 28 C 8.6602 5.4999 0.0 0
M  V30 29 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 1 15 21
M  V30 21 1 16 22
M  V30 22 1 17 23
M  V30 23 1 18 24
M  V30 24 1 20 25
M  V30 25 1 22 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 1 26 29
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
182

>  <NAME>
Tris(2-ethylhexyl) phosphate

>  <Molecular Formula>
C24H51O4P

>  <Monoisotopic Mass>
434.352497

>  <SMILES>
CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC

>  <InChI>
InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3

>  <InChIKey>
GTVWRXDRKAHEAD-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Alkyl phosphates

>  <Parent Level 2>
Trialkyl phosphates

>  <Parent Level 3>


>  <cLogP>
7.9696

>  <cLogS>
-5.137

>  <Druglikeness>
-22.332

>  <NP-class probability>
0.21

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC

>  <MS_READY_InChI>
InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3

>  <QSAR_READY_SMILES>
CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC

>  <QSAR_READY_InChI>
InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3

>  <DTXSID>
DTXSID0021414

>  <DTXCID>
DTXCID801414

>  <CASRN>
78-42-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.03E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
42.3643

>  <BOILING_POINT_DEGC_TEST_PRED>
394.205

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.71E-08

>  <DENSITY_G/CM^3_TEST_PRED>
0.866

>  <DEVTOX_TEST_PRED>
0.392

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.40E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
215.983

>  <MELTING_POINT_DEGC_TEST_PRED>
-45.16

>  <AMES_MUTAGENICITY_TEST_PRED>
0.094

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0467735

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
28.838

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
149.636

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
15.0314

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.80E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.18E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.74E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
50.1745

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.22722

>  <BOILING_POINT_DEGC_OPERA_PRED>
411.783

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.43E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
0.513773

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6938

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
12716

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
9.20331

>  <MELTING_POINT_DEGC_OPERA_PRED>
-73.9686

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
8.28E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.41E-06

$$$$
Triphenyl phosphate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 1.732 -0.5 0.0 0
M  V30 2 O 2.598 -0.9999 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 0.866 -1.9999 0.0 0
M  V30 8 C 0.866 0.9999 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 C 0.866 -2.9999 0.0 0
M  V30 13 C 0.0 1.4999 0.0 0
M  V30 14 C 1.732 1.5 0.0 0
M  V30 15 C 4.3301 -2.0 0.0 0
M  V30 16 C 5.1961 -0.5 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C 0.0 -3.4999 0.0 0
M  V30 19 C 0.0 2.4999 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 C 5.1961 -1.5 0.0 0
M  V30 22 C -0.866 -2.9999 0.0 0
M  V30 23 C 0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 2 10 16
M  V30 16 1 11 17
M  V30 17 2 12 18
M  V30 18 1 13 19
M  V30 19 2 14 20
M  V30 20 2 15 21
M  V30 21 2 17 22
M  V30 22 2 19 23
M  V30 23 1 16 21
M  V30 24 1 18 22
M  V30 25 1 20 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
183

>  <NAME>
Triphenyl phosphate

>  <Molecular Formula>
C18H15O4P

>  <Monoisotopic Mass>
326.070797

>  <SMILES>
O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1

>  <InChI>
InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H

>  <InChIKey>
XZZNDPSIHUTMOC-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Aryl phosphates

>  <Parent Level 2>
Aryl phosphotriesters

>  <Parent Level 3>


>  <cLogP>
4.2853

>  <cLogS>
-4.546

>  <Druglikeness>
-18.505

>  <NP-class probability>
0.58

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H

>  <QSAR_READY_SMILES>
O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H

>  <DTXSID>
DTXSID1021952

>  <DTXCID>
DTXCID201952

>  <CASRN>
115-86-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.30E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
50.67

>  <BOILING_POINT_DEGC_TEST_PRED>
385.59

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.70E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.24

>  <DEVTOX_TEST_PRED>
0.5

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.17E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
202.43

>  <MELTING_POINT_DEGC_TEST_PRED>
48.8

>  <AMES_MUTAGENICITY_TEST_PRED>
0.31

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00691831

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
41.17

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
235.63

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000042658

>  <VISCOSITY_CP_CP_TEST_PRED>
22.3872

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.75E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.51E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.12E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
189.984

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
6.10807

>  <BOILING_POINT_DEGC_OPERA_PRED>
403.986

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.86E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
0.173897

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.7977

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
21731.8

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.58923

>  <MELTING_POINT_DEGC_OPERA_PRED>
50.5009

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.28E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
5.86E-06

$$$$
1,2-Benzanthraquinone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 C -2.598 -0.7499 0.0 0
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C 1.299 -2.9999 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 10 C -3.8971 0.0 0.0 0
M  V30 11 C -2.598 2.25 0.0 0
M  V30 12 C 0.0 2.2499 0.0 0
M  V30 13 C -1.299 -4.4999 0.0 0
M  V30 14 C 1.299 -4.5 0.0 0
M  V30 15 O -3.8971 -2.9999 0.0 0
M  V30 16 C -3.8971 1.5 0.0 0
M  V30 17 C -2.598 3.75 0.0 0
M  V30 18 C 0.0 3.75 0.0 0
M  V30 19 C 0.0 -5.2499 0.0 0
M  V30 20 C -1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 2 6 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 9 15
M  V30 15 2 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 17 20
M  V30 20 1 7 9
M  V30 21 1 11 16
M  V30 22 1 14 19
M  V30 23 2 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
184

>  <NAME>
1,2-Benzanthraquinone

>  <Molecular Formula>
C18H10O2

>  <Monoisotopic Mass>
258.06808

>  <SMILES>
O=C1C2=CC=CC=C2C(=O)C2=C1C=CC1=C2C=CC=C1

>  <InChI>
InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H

>  <InChIKey>
LHMRXAIRPKSGDE-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Phenylpropanoids and polyketides

>  <Class>
Angucyclines

>  <Subclass>


>  <Parent Level 1>
Angucyclines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.2278

>  <cLogS>
-6.336

>  <Druglikeness>
-1.1025

>  <NP-class probability>
0.95

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
O=C1C2=CC=CC=C2C(=O)C2=C1C=CC1=C2C=CC=C1

>  <MS_READY_InChI>
InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H

>  <QSAR_READY_SMILES>
O=C1C2=CC=CC=C2C(=O)C2=C1C=CC1=C2C=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C18H10O2/c19-17-13-7-3-4-8-14(13)18(20)16-12-6-2-1-5-11(12)9-10-15(16)17/h1-10H

>  <DTXSID>
DTXSID8051916

>  <DTXCID>
DTXCID3030478

>  <CASRN>
2498-66-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.63E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
175.792

>  <BOILING_POINT_DEGC_TEST_PRED>
412.023

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.36E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.312

>  <DEVTOX_TEST_PRED>
0.569

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.58E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
196.275

>  <MELTING_POINT_DEGC_TEST_PRED>
189.241

>  <AMES_MUTAGENICITY_TEST_PRED>
0.366

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.61E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.48E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.72E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.43E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
48.8907

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
44.2445

>  <BOILING_POINT_DEGC_OPERA_PRED>
427.554

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.06E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.144782

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.74097

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
16744.8

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.39915

>  <MELTING_POINT_DEGC_OPERA_PRED>
169.969

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.51E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.70E-06

$$$$
1,4-Chrysenequinone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 C -1.732 -0.4999 0.0 0
M  V30 6 C -0.866 1.0 0.0 0
M  V30 7 C -0.866 -1.9999 0.0 0
M  V30 8 C -1.732 -1.4999 0.0 0
M  V30 9 C -2.598 0.0 0.0 0
M  V30 10 C -1.732 1.5 0.0 0
M  V30 11 C 0.0 1.4999 0.0 0
M  V30 12 O -2.598 -1.9999 0.0 0
M  V30 13 C -2.598 1.0 0.0 0
M  V30 14 C -1.732 2.5 0.0 0
M  V30 15 C 0.0 2.4999 0.0 0
M  V30 16 C -0.866 3.0 0.0 0
M  V30 17 C -2.598 3.0 0.0 0
M  V30 18 C -0.866 4.0 0.0 0
M  V30 19 C -2.598 4.0 0.0 0
M  V30 20 C -1.732 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 7 8
M  V30 21 1 10 13
M  V30 22 2 15 16
M  V30 23 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
185

>  <NAME>
1,4-Chrysenequinone

>  <Molecular Formula>
C18H10O2

>  <Monoisotopic Mass>
258.06808

>  <SMILES>
O=C1C=CC(=O)C2=C1C=CC1=C2C=CC2=CC=CC=C12

>  <InChI>
InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H

>  <InChIKey>
UORKIKBNUWJNJF-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenanthrenes and derivatives

>  <Subclass>


>  <Parent Level 1>
Phenanthrenes and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.8282

>  <cLogS>
-6.054

>  <Druglikeness>
0.26454

>  <NP-class probability>
0.88

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
O=C1C=CC(=O)C2=C1C=CC1=C2C=CC2=CC=CC=C12

>  <MS_READY_InChI>
InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H

>  <QSAR_READY_SMILES>
O=C1C=CC(=O)C2=C1C=CC1=C2C=CC2=CC=CC=C12

>  <QSAR_READY_InChI>
InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H

>  <DTXSID>
DTXSID90143571

>  <DTXCID>
DTXCID2066062

>  <CASRN>
100900-16-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.47E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
36.4754

>  <BOILING_POINT_DEGC_TEST_PRED>
425.765

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.48E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.322

>  <DEVTOX_TEST_PRED>
0.726

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.11E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
216.359

>  <MELTING_POINT_DEGC_TEST_PRED>
203.265

>  <AMES_MUTAGENICITY_TEST_PRED>
0.77

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00380189

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
45.297

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
129.888

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.64E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.24E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.34E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.60E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
26.6792

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
43.148

>  <BOILING_POINT_DEGC_OPERA_PRED>
417.586

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.80E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.450223

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.82169

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
5156.93

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.95409

>  <MELTING_POINT_DEGC_OPERA_PRED>
168.964

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.54E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.05E-05

$$$$
Hydroxychrysene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 C -2.598 -0.7499 0.0 0
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C -2.598 -2.2499 0.0 0
M  V30 9 C -3.8971 0.0 0.0 0
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 C -1.299 -4.4999 0.0 0
M  V30 12 C -3.8971 -2.9999 0.0 0
M  V30 13 C -3.8971 1.5 0.0 0
M  V30 14 C -2.598 -5.2499 0.0 0
M  V30 15 C 0.0 -5.2499 0.0 0
M  V30 16 C -3.8971 -4.4999 0.0 0
M  V30 17 C -2.598 -6.7499 0.0 0
M  V30 18 C 0.0 -6.7499 0.0 0
M  V30 19 C -1.299 -7.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 3 5
M  V30 5 2 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 7 8
M  V30 20 2 10 13
M  V30 21 2 14 16
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
186

>  <NAME>
Hydroxychrysene

>  <Molecular Formula>
C18H12O

>  <Monoisotopic Mass>
244.088815

>  <SMILES>
OC1=CC2=C(C=CC3=C2C=CC=C3)C2=C1C=CC=C2

>  <InChI>
InChI=1S/C18H12O/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11,19H

>  <InChIKey>
VXFDOYXVHRYCGS-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenanthrenes and derivatives

>  <Subclass>
Chrysenes

>  <Parent Level 1>
Chrysenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.8971

>  <cLogS>
-6.138

>  <Druglikeness>
-2.2721

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
OC1=CC2=C(C=CC3=C2C=CC=C3)C2=C1C=CC=C2

>  <MS_READY_InChI>
InChI=1S/C18H12O/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11,19H

>  <QSAR_READY_SMILES>
OC1=CC2=C(C=CC3=C2C=CC=C3)C2=C1C=CC=C2

>  <QSAR_READY_InChI>
InChI=1S/C18H12O/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11,19H

>  <DTXSID>
DTXSID6038324

>  <DTXCID>
DTXCID4018324

>  <CASRN>
37515-51-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.41E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
93.1108

>  <BOILING_POINT_DEGC_TEST_PRED>
478.003

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.55E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.279

>  <DEVTOX_TEST_PRED>
0.494

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.99E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
236.018

>  <MELTING_POINT_DEGC_TEST_PRED>
182.976

>  <AMES_MUTAGENICITY_TEST_PRED>
0.689

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0113763

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
45.846

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
130.418

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
5.42E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.67E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.73E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
8.08E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1270.77

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
66.0015

>  <BOILING_POINT_DEGC_OPERA_PRED>
418.111

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.18E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.360919

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.9599

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
178499

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.22743

>  <MELTING_POINT_DEGC_OPERA_PRED>
169.253

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.10E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.00E-05

$$$$
1-Nitronaphthalene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -0.75 0.0 0
M  V30 2 N 1.299 0.0 0.0 0 CHG=1
M  V30 3 O 1.299 1.5 0.0 0 CHG=-1
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C -1.299 0.0 0.0 0
M  V30 6 C 0.0 -2.2499 0.0 0
M  V30 7 C -2.598 -0.7499 0.0 0
M  V30 8 C -1.299 1.5 0.0 0
M  V30 9 C -1.299 -2.9999 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 C -3.8971 0.0 0.0 0
M  V30 12 C -2.598 2.25 0.0 0
M  V30 13 C -3.8971 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 2 7 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 2 9 10
M  V30 14 2 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
187

>  <NAME>
1-Nitronaphthalene

>  <Molecular Formula>
C10H7NO2

>  <Monoisotopic Mass>
173.047679

>  <SMILES>
[O-][N+](=O)C1=C2C=CC=CC2=CC=C1

>  <InChI>
InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

>  <InChIKey>
RJKGJBPXVHTNJL-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>
Nitronaphthalenes

>  <Parent Level 1>
Nitronaphthalenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.9324

>  <cLogS>
-3.682

>  <Druglikeness>
-7.74

>  <NP-class probability>
0.41

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
[O-][N+](=O)C1=C2C=CC=CC2=CC=C1

>  <MS_READY_InChI>
InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

>  <QSAR_READY_SMILES>
[O-][N+](=O)C1=C2C=CC=CC2=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C10H7NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H

>  <DTXSID>
DTXSID7020978

>  <DTXCID>
DTXCID70978

>  <CASRN>
86-57-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.61E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
32.5837

>  <BOILING_POINT_DEGC_TEST_PRED>
299.433

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.93E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.282

>  <DEVTOX_TEST_PRED>
0.572

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.12E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
146.238

>  <MELTING_POINT_DEGC_TEST_PRED>
81.313

>  <AMES_MUTAGENICITY_TEST_PRED>
0.989

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
142.115

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.00012388

>  <VISCOSITY_CP_CP_TEST_PRED>
7.29458

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000778037

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00041115

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
5.40E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
19.5803

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.20684

>  <BOILING_POINT_DEGC_OPERA_PRED>
303.858

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.76E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
0.139199

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
5.77422

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
499.054

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.17029

>  <MELTING_POINT_DEGC_OPERA_PRED>
61.0946

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000475936

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
9.32E-05

$$$$
Hydroxyfluoren-9-one
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.9135 -0.0932 0.0 0
M  V30 4 C -0.1045 -1.4945 0.0 0
M  V30 5 C -1.2225 0.8577 0.0 0
M  V30 6 C -1.5826 -0.8364 0.0 0
M  V30 7 C -1.0826 -1.7024 0.0 0
M  V30 8 C 0.5646 -2.2376 0.0 0
M  V30 9 O -0.5534 1.6009 0.0 0
M  V30 10 C -2.2007 1.0657 0.0 0
M  V30 11 C -2.5608 -0.6284 0.0 0
M  V30 12 C -1.3916 -2.6534 0.0 0
M  V30 13 C 0.2555 -3.1887 0.0 0
M  V30 14 C -2.8698 0.3225 0.0 0
M  V30 15 C -0.7225 -3.3966 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 6 7
M  V30 16 1 11 14
M  V30 17 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
188

>  <NAME>
Hydroxyfluoren-9-one

>  <Molecular Formula>
C13H8O2

>  <Monoisotopic Mass>
196.05243

>  <SMILES>
OC1=CC=CC2=C1C(=O)C1=CC=CC=C21

>  <InChI>
InChI=1S/C13H8O2/c14-11-7-3-6-9-8-4-1-2-5-10(8)13(15)12(9)11/h1-7,14H

>  <InChIKey>
QUUNMPSDKIURJD-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Fluorenes

>  <Subclass>


>  <Parent Level 1>
Fluorenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.8302

>  <cLogS>
-4.42

>  <Druglikeness>
-1.0702

>  <NP-class probability>
0.78

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
OC1=CC=CC2=C1C(=O)C1=CC=CC=C21

>  <MS_READY_InChI>
InChI=1S/C13H8O2/c14-11-7-3-6-9-8-4-1-2-5-10(8)13(15)12(9)11/h1-7,14H

>  <QSAR_READY_SMILES>
OC1=CC=CC2=C1C(=O)C1=CC=CC=C21

>  <QSAR_READY_InChI>
InChI=1S/C13H8O2/c14-11-7-3-6-9-8-4-1-2-5-10(8)13(15)12(9)11/h1-7,14H

>  <DTXSID>
DTXSID70212855

>  <DTXCID>
DTXCID00135346

>  <CASRN>
6344-60-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
8.82E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
58.479

>  <BOILING_POINT_DEGC_TEST_PRED>
351.563

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.79E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.259

>  <DEVTOX_TEST_PRED>
0.84

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.51E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
178.049

>  <MELTING_POINT_DEGC_TEST_PRED>
179.565

>  <AMES_MUTAGENICITY_TEST_PRED>
0.668

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00586138

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
9.68E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.94E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000171791

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.26E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
32.5296

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.2213

>  <BOILING_POINT_DEGC_OPERA_PRED>
313.303

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.81E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.170384

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.39365

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
5955.44

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.61773

>  <MELTING_POINT_DEGC_OPERA_PRED>
73.3094

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.30E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
5.39E-05

$$$$
1,4-Naphthoquinone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 C -2.598 -0.7499 0.0 0
M  V30 6 C -1.299 1.5 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C -2.598 -2.2499 0.0 0
M  V30 9 C -3.8971 0.0 0.0 0
M  V30 10 C -2.598 2.25 0.0 0
M  V30 11 O -3.8971 -2.9999 0.0 0
M  V30 12 C -3.8971 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 7 8
M  V30 13 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
189

>  <NAME>
1,4-Naphthoquinone

>  <Molecular Formula>
C10H6O2

>  <Monoisotopic Mass>
158.03678

>  <SMILES>
O=C1C=CC(=O)C2=C1C=CC=C2

>  <InChI>
InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H

>  <InChIKey>
FRASJONUBLZVQX-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>
Naphthoquinones

>  <Parent Level 1>
Naphthoquinones

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.4394

>  <cLogS>
-2.842

>  <Druglikeness>
0.26454

>  <NP-class probability>
0.89

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
O=C1C=CC(=O)C2=C1C=CC=C2

>  <MS_READY_InChI>
InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H

>  <QSAR_READY_SMILES>
O=C1C=CC(=O)C2=C1C=CC=C2

>  <QSAR_READY_InChI>
InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H

>  <DTXSID>
DTXSID5040704

>  <DTXCID>
DTXCID3020704

>  <CASRN>
130-15-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.79E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
15.3462

>  <BOILING_POINT_DEGC_TEST_PRED>
296.798

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.51E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.295

>  <DEVTOX_TEST_PRED>
0.691

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000005188

>  <FLASH_POINT_DEGC_TEST_PRED>
145.42

>  <MELTING_POINT_DEGC_TEST_PRED>
121.244

>  <AMES_MUTAGENICITY_TEST_PRED>
0.744

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00370681

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
41.181

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
134.739

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.30E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
4.77529

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00076913

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00114815

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.10E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
4.33613

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.07269

>  <BOILING_POINT_DEGC_OPERA_PRED>
267.377

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.62E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
0.106876

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
5.72137

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
64.0084

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.70784

>  <MELTING_POINT_DEGC_OPERA_PRED>
128.278

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000181569

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00270609

$$$$
2-Methylnaphthalene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.8971 0.0 0.0 0
M  V30 2 C 3.8971 1.4999 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 C 2.598 2.25 0.0 0
M  V30 6 C 5.1961 2.2499 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C 1.299 1.5 0.0 0
M  V30 10 C 6.4951 1.4999 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 2 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 9
M  V30 12 2 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
190

>  <NAME>
2-Methylnaphthalene

>  <Molecular Formula>
C11H10

>  <Monoisotopic Mass>
142.07825

>  <SMILES>
CC1=CC2=CC=CC=C2C=C1

>  <InChI>
InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3

>  <InChIKey>
QIMMUPPBPVKWKM-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>


>  <Parent Level 1>
Naphthalenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.1979

>  <cLogS>
-3.566

>  <Druglikeness>
-2.4599

>  <NP-class probability>
-

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC2=CC=CC=C2C=C1

>  <MS_READY_InChI>
InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3

>  <QSAR_READY_SMILES>
CC1=CC2=CC=CC=C2C=C1

>  <QSAR_READY_InChI>
InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3

>  <DTXSID>
DTXSID4020878

>  <DTXCID>
DTXCID60878

>  <CASRN>
91-57-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.20E-04

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
358.922

>  <BOILING_POINT_DEGC_TEST_PRED>
246.201

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.63E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.012

>  <DEVTOX_TEST_PRED>
0.514

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.32E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
99.729

>  <MELTING_POINT_DEGC_TEST_PRED>
15.988

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00944061

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
37.161

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
125.56

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000136458

>  <VISCOSITY_CP_CP_TEST_PRED>
3.71535

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.0272898

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00013213

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
5.21E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
74.4505

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
14.0244

>  <BOILING_POINT_DEGC_OPERA_PRED>
241.223

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000518286

>  <OPERA_KM_DAYS_OPERA_PRED>
7.55769

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
5.82975

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
3960.56

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.86167

>  <MELTING_POINT_DEGC_OPERA_PRED>
34.408

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0538992

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000172658

$$$$
1-Methylnaphthalene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 11 12 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.732 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.4999 0.0 0
M  V30 5 C 2.598 0.9999 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 0.866 1.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 C 1.732 1.4999 0.0 0
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 7 10
M  V30 12 2 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
191

>  <NAME>
1-Methylnaphthalene

>  <Molecular Formula>
C11H10

>  <Monoisotopic Mass>
142.07825

>  <SMILES>
CC1=C2C=CC=CC2=CC=C1

>  <InChI>
InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3

>  <InChIKey>
QPUYECUOLPXSFR-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>


>  <Parent Level 1>
Naphthalenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.1979

>  <cLogS>
-3.566

>  <Druglikeness>
-2.4599

>  <NP-class probability>
-

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=C2C=CC=CC2=CC=C1

>  <MS_READY_InChI>
InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3

>  <QSAR_READY_SMILES>
CC1=C2C=CC=CC2=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3

>  <DTXSID>
DTXSID9020877

>  <DTXCID>
DTXCID30877

>  <CASRN>
90-12-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
8.17E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
275.423

>  <BOILING_POINT_DEGC_TEST_PRED>
250.351

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.95E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.013

>  <DEVTOX_TEST_PRED>
0.564

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.67E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
100.521

>  <MELTING_POINT_DEGC_TEST_PRED>
28.452

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00914113

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
36.94

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
126.246

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.00012942

>  <VISCOSITY_CP_CP_TEST_PRED>
3.8815

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.0242103

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000140281

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
5.30E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
54.104

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
9.1457

>  <BOILING_POINT_DEGC_OPERA_PRED>
244.559

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000515308

>  <OPERA_KM_DAYS_OPERA_PRED>
3.42134

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
5.00704

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2291.34

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.86776

>  <MELTING_POINT_DEGC_OPERA_PRED>
-29.9648

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0667749

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000193739

$$$$
2,6-Dimethylnaphthalene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.732 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.4999 0.0 0
M  V30 5 C 2.598 0.9999 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 0.866 1.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 C 1.732 1.4999 0.0 0
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 C 1.732 2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 10 12
M  V30 12 1 7 10
M  V30 13 2 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
192

>  <NAME>
2,6-Dimethylnaphthalene

>  <Molecular Formula>
C12H12

>  <Monoisotopic Mass>
156.0939

>  <SMILES>
CC1=CC(C)=C2C=CC=CC2=C1

>  <InChI>
InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3

>  <InChIKey>
QHJMFSMPSZREIF-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>


>  <Parent Level 1>
Naphthalenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.5418

>  <cLogS>
-3.91

>  <Druglikeness>
-2.4599

>  <NP-class probability>
0.83

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC(C)=C2C=CC=CC2=C1

>  <MS_READY_InChI>
InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3

>  <QSAR_READY_SMILES>
CC1=CC(C)=C2C=CC=CC2=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3

>  <DTXSID>
DTXSID9060360

>  <DTXCID>
DTXCID2042226

>  <CASRN>
575-41-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.38E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
555.904

>  <BOILING_POINT_DEGC_TEST_PRED>
261.772

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000012218

>  <DENSITY_G/CM^3_TEST_PRED>
0.996

>  <DEVTOX_TEST_PRED>
0.52

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.64E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
108.916

>  <MELTING_POINT_DEGC_TEST_PRED>
28.276

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0092683

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
36.542

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
122.807

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
7.03E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
4.73151

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.0113763

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.89E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.79E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
468.73

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
16.6887

>  <BOILING_POINT_DEGC_OPERA_PRED>
265.5

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000596086

>  <OPERA_KM_DAYS_OPERA_PRED>
3.20849

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
5.96262

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
3248.76

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.41945

>  <MELTING_POINT_DEGC_OPERA_PRED>
25.74

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0213771

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.10E-05

$$$$
1,3-Dimethylnaphthalene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.732 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 2.598 0.9999 0.0 0
M  V30 7 C 0.866 1.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 C 3.4641 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 C 1.732 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 5 10
M  V30 10 1 5 11
M  V30 11 2 6 12
M  V30 12 1 7 12
M  V30 13 2 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
193

>  <NAME>
1,3-Dimethylnaphthalene

>  <Molecular Formula>
C12H12

>  <Monoisotopic Mass>
156.0939

>  <SMILES>
CC1=CC=CC2=C(C)C=CC=C12

>  <InChI>
InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3

>  <InChIKey>
SDDBCEWUYXVGCQ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>


>  <Parent Level 1>
Naphthalenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.5418

>  <cLogS>
-3.91

>  <Druglikeness>
-2.4599

>  <NP-class probability>
0.83

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC=CC2=C(C)C=CC=C12

>  <MS_READY_InChI>
InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3

>  <QSAR_READY_SMILES>
CC1=CC=CC2=C(C)C=CC=C12

>  <QSAR_READY_InChI>
InChI=1S/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2H3

>  <DTXSID>
DTXSID0060351

>  <DTXCID>
DTXCID5042166

>  <CASRN>
571-61-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.72E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
388.15

>  <BOILING_POINT_DEGC_TEST_PRED>
264.27

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.45E-05

>  <DENSITY_G/CM^3_TEST_PRED>
0.996

>  <DEVTOX_TEST_PRED>
0.445

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.82E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
110.232

>  <MELTING_POINT_DEGC_TEST_PRED>
56.807

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0107647

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
36.591

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
122.76

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
7.71E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
4.61318

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00529663

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.68E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.35E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
469.082

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.0908

>  <BOILING_POINT_DEGC_OPERA_PRED>
265.5

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.00035601

>  <OPERA_KM_DAYS_OPERA_PRED>
2.28929

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
5.96262

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2880.17

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.37789

>  <MELTING_POINT_DEGC_OPERA_PRED>
25.74

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00500869

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.89E-05

$$$$
1,4-Dimethylnaphthalene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 3.8971 0.0 0.0 0
M  V30 2 C 3.8971 1.4999 0.0 0
M  V30 3 C 2.598 -0.75 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 C 5.1961 2.2499 0.0 0
M  V30 6 C 2.598 2.25 0.0 0
M  V30 7 C 1.299 0.0 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C 6.4951 1.4999 0.0 0
M  V30 10 C 1.299 1.5 0.0 0
M  V30 11 C 0.0 -0.75 0.0 0
M  V30 12 C 7.7942 2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 1 4
M  V30 4 2 2 5
M  V30 5 1 2 6
M  V30 6 2 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 7 10
M  V30 13 2 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
194

>  <NAME>
1,4-Dimethylnaphthalene

>  <Molecular Formula>
C12H12

>  <Monoisotopic Mass>
156.0939

>  <SMILES>
CC1=CC2=C(C=C1)C=C(C)C=C2

>  <InChI>
InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3

>  <InChIKey>
YGYNBBAUIYTWBF-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>


>  <Parent Level 1>
Naphthalenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.5418

>  <cLogS>
-3.91

>  <Druglikeness>
-2.4599

>  <NP-class probability>
0.83

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC2=C(C=C1)C=C(C)C=C2

>  <MS_READY_InChI>
InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3

>  <QSAR_READY_SMILES>
CC1=CC2=C(C=C1)C=C(C)C=C2

>  <QSAR_READY_InChI>
InChI=1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3

>  <DTXSID>
DTXSID0029187

>  <DTXCID>
DTXCID309187

>  <CASRN>
581-42-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.97E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
639.735

>  <BOILING_POINT_DEGC_TEST_PRED>
260.968

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.01E-05

>  <DENSITY_G/CM^3_TEST_PRED>
0.996

>  <DEVTOX_TEST_PRED>
0.429

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.30E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
109.045

>  <MELTING_POINT_DEGC_TEST_PRED>
53.077

>  <AMES_MUTAGENICITY_TEST_PRED>
0.546

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0102802

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
36.392

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
122.988

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
7.06E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
4.79733

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00606736

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.70E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.70E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
468.348

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
18.1954

>  <BOILING_POINT_DEGC_OPERA_PRED>
265.5

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000610697

>  <OPERA_KM_DAYS_OPERA_PRED>
2.12539

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
5.96262

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2903.28

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.311

>  <MELTING_POINT_DEGC_OPERA_PRED>
25.74

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00437157

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.40E-05

$$$$
1,5-Dimethylnaphthalene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.732 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.4999 0.0 0
M  V30 5 C 2.598 0.9999 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 0.866 1.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 C 1.732 1.4999 0.0 0
M  V30 11 C 3.4641 1.4999 0.0 0
M  V30 12 C 3.4641 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 5 11
M  V30 11 1 6 12
M  V30 12 1 7 10
M  V30 13 2 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
195

>  <NAME>
1,5-Dimethylnaphthalene

>  <Molecular Formula>
C12H12

>  <Monoisotopic Mass>
156.0939

>  <SMILES>
CC1=CC=C(C)C2=C1C=CC=C2

>  <InChI>
InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3

>  <InChIKey>
APQSQLNWAIULLK-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>


>  <Parent Level 1>
Naphthalenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.5418

>  <cLogS>
-3.91

>  <Druglikeness>
-2.4599

>  <NP-class probability>
0.83

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC=C(C)C2=C1C=CC=C2

>  <MS_READY_InChI>
InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3

>  <QSAR_READY_SMILES>
CC1=CC=C(C)C2=C1C=CC=C2

>  <QSAR_READY_InChI>
InChI=1S/C12H12/c1-9-7-8-10(2)12-6-4-3-5-11(9)12/h3-8H,1-2H3

>  <DTXSID>
DTXSID8035423

>  <DTXCID>
DTXCID6015423

>  <CASRN>
571-58-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.96E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
449.78

>  <BOILING_POINT_DEGC_TEST_PRED>
263.949

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000014388

>  <DENSITY_G/CM^3_TEST_PRED>
0.996

>  <DEVTOX_TEST_PRED>
0.507

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000028119

>  <FLASH_POINT_DEGC_TEST_PRED>
109.939

>  <MELTING_POINT_DEGC_TEST_PRED>
63.175

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00905733

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
36.635

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
122.809

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000083946

>  <VISCOSITY_CP_CP_TEST_PRED>
4.65586

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00526017

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.87E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.05E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
217.693

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
14.9932

>  <BOILING_POINT_DEGC_OPERA_PRED>
265.942

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.00115978

>  <OPERA_KM_DAYS_OPERA_PRED>
5.11354

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
5.78904

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
4177.52

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.36744

>  <MELTING_POINT_DEGC_OPERA_PRED>
-4.76849

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0213611

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
7.28E-05

$$$$
1,2-Dimethylnaphthalene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.732 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.4999 0.0 0
M  V30 5 C 2.598 0.9999 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 0.866 1.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 C 1.732 1.4999 0.0 0
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 C 0.0 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 2 5 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 10
M  V30 13 2 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
196

>  <NAME>
1,2-Dimethylnaphthalene

>  <Molecular Formula>
C12H12

>  <Monoisotopic Mass>
156.0939

>  <SMILES>
CC1=C(C)C2=CC=CC=C2C=C1

>  <InChI>
InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3

>  <InChIKey>
QNLZIZAQLLYXTC-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>


>  <Parent Level 1>
Naphthalenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.5418

>  <cLogS>
-3.91

>  <Druglikeness>
-2.4599

>  <NP-class probability>
0.96

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=C(C)C2=CC=CC=C2C=C1

>  <MS_READY_InChI>
InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3

>  <QSAR_READY_SMILES>
CC1=C(C)C2=CC=CC=C2C=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3

>  <DTXSID>
DTXSID1058717

>  <DTXCID>
DTXCID605130

>  <CASRN>
573-98-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.31E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
524.807

>  <BOILING_POINT_DEGC_TEST_PRED>
262.624

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000012218

>  <DENSITY_G/CM^3_TEST_PRED>
0.996

>  <DEVTOX_TEST_PRED>
0.511

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.59E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
108.993

>  <MELTING_POINT_DEGC_TEST_PRED>
19.878

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0104472

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
36.189

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
122.642

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000072277

>  <VISCOSITY_CP_CP_TEST_PRED>
4.76431

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00972747

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.13E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.42E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
469.082

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
14.9911

>  <BOILING_POINT_DEGC_OPERA_PRED>
265.5

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000551672

>  <OPERA_KM_DAYS_OPERA_PRED>
2.4046

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
5.96262

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
3251.63

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.3115

>  <MELTING_POINT_DEGC_OPERA_PRED>
25.74

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.0123118

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.76E-05

$$$$
1,8-Dimethylnaphthalene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.732 -0.5 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.4999 0.0 0
M  V30 5 C 2.598 0.9999 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 0.866 1.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 C 0.866 -1.9999 0.0 0
M  V30 11 C 1.732 1.4999 0.0 0
M  V30 12 C 3.4641 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 1 4
M  V30 4 1 2 5
M  V30 5 2 2 6
M  V30 6 2 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 2 5 11
M  V30 11 1 6 12
M  V30 12 1 7 11
M  V30 13 2 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
197

>  <NAME>
1,8-Dimethylnaphthalene

>  <Molecular Formula>
C12H12

>  <Monoisotopic Mass>
156.0939

>  <SMILES>
CC1=CC=CC2=CC=CC(C)=C12

>  <InChI>
InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3

>  <InChIKey>
XAABPYINPXYOLM-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>


>  <Parent Level 1>
Naphthalenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.5418

>  <cLogS>
-3.91

>  <Druglikeness>
-2.4599

>  <NP-class probability>
0.83

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC=CC2=CC=CC(C)=C12

>  <MS_READY_InChI>
InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3

>  <QSAR_READY_SMILES>
CC1=CC=CC2=CC=CC(C)=C12

>  <QSAR_READY_InChI>
InChI=1S/C12H12/c1-9-5-3-7-11-8-4-6-10(2)12(9)11/h3-8H,1-2H3

>  <DTXSID>
DTXSID6060347

>  <DTXCID>
DTXCID8042137

>  <CASRN>
569-41-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.52E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
410.204

>  <BOILING_POINT_DEGC_TEST_PRED>
263.917

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.47E-05

>  <DENSITY_G/CM^3_TEST_PRED>
0.996

>  <DEVTOX_TEST_PRED>
0.464

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.80E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
109.219

>  <MELTING_POINT_DEGC_TEST_PRED>
54.168

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0108893

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
36.62

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
122.823

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
8.09E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
4.62381

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00653131

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.51E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.31E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
469.082

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
13.3319

>  <BOILING_POINT_DEGC_OPERA_PRED>
265.5

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000531012

>  <OPERA_KM_DAYS_OPERA_PRED>
2.3231

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
5.96262

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2878.02

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.26293

>  <MELTING_POINT_DEGC_OPERA_PRED>
25.74

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00483662

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.19E-05

$$$$
7,12-Dimethylbenz[a]anthracene
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 1.732 -0.5 0.0 0
M  V30 2 C 1.732 -1.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 0.866 0.0 0.0 0
M  V30 5 C 2.598 -2.0 0.0 0
M  V30 6 C 0.866 -1.9999 0.0 0
M  V30 7 C 2.598 0.9999 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 0.866 0.9999 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C 3.4641 -1.5 0.0 0
M  V30 12 C 2.598 -3.0 0.0 0
M  V30 13 C 0.866 -2.9999 0.0 0
M  V30 14 C 1.732 1.5 0.0 0
M  V30 15 C 3.4641 1.4999 0.0 0
M  V30 16 C 0.0 1.5 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 C 1.732 2.4999 0.0 0
M  V30 19 C 0.0 2.5 0.0 0
M  V30 20 C 0.866 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 2 3 8
M  V30 8 2 4 9
M  V30 9 1 4 10
M  V30 10 2 5 11
M  V30 11 1 5 12
M  V30 12 2 6 13
M  V30 13 2 7 14
M  V30 14 1 7 15
M  V30 15 1 9 16
M  V30 16 2 12 17
M  V30 17 1 14 18
M  V30 18 2 16 19
M  V30 19 2 18 20
M  V30 20 1 8 11
M  V30 21 1 9 14
M  V30 22 1 13 17
M  V30 23 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
198

>  <NAME>
7,12-Dimethylbenz[a]anthracene

>  <Molecular Formula>
C20H16

>  <Monoisotopic Mass>
256.1252

>  <SMILES>
CC1=C2C=CC=CC2=C(C)C2=C3C=CC=CC3=CC=C12

>  <InChI>
InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3

>  <InChIKey>
ARSRBNBHOADGJU-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenanthrenes and derivatives

>  <Subclass>


>  <Parent Level 1>
Phenanthrenes and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.9306

>  <cLogS>
-7.122

>  <Druglikeness>
-2.4599

>  <NP-class probability>
0.83

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=C2C=CC=CC2=C(C)C2=C3C=CC=CC3=CC=C12

>  <MS_READY_InChI>
InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3

>  <QSAR_READY_SMILES>
CC1=C2C=CC=CC2=C(C)C2=C3C=CC=CC3=CC=C12

>  <QSAR_READY_InChI>
InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3

>  <DTXSID>
DTXSID1020510

>  <DTXCID>
DTXCID70510

>  <CASRN>
57-97-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.79E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
610.942

>  <BOILING_POINT_DEGC_TEST_PRED>
470.369

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.74E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.143

>  <DEVTOX_TEST_PRED>
0.724

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.90E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
218.164

>  <MELTING_POINT_DEGC_TEST_PRED>
151.169

>  <AMES_MUTAGENICITY_TEST_PRED>
0.511

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
39.302

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
122

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.50E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.62E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.10E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.12E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1025.53

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
163.91

>  <BOILING_POINT_DEGC_OPERA_PRED>
446.19

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.79E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
1.04147

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.2459

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
234266

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.80033

>  <MELTING_POINT_DEGC_OPERA_PRED>
126.152

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.88E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.14E-07

$$$$
2,4-D butyl ester
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 1.0 0.0 0
M  V30 2 C 7.7942 0.0 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 8.6602 -0.4999 0.0 0
M  V30 5 O 6.0621 0.0 0.0 0
M  V30 6 C 6.9282 -1.4999 0.0 0
M  V30 7 C 8.6602 -1.4999 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 7.7942 -2.0 0.0 0
M  V30 10 Cl 9.5262 -1.9999 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 O 4.3301 1.0 0.0 0
M  V30 13 O 3.4641 -0.5 0.0 0
M  V30 14 C 2.598 0.0 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
199

>  <NAME>
2,4-D butyl ester

>  <Molecular Formula>
C12H14O3Cl2

>  <Monoisotopic Mass>
276.031999

>  <SMILES>
CCCCOC(=O)COC1=C(Cl)C=C(Cl)C=C1

>  <InChI>
InChI=1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3

>  <InChIKey>
UQMRAFJOBWOFNS-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenoxyacetic acid derivatives

>  <Parent Level 1>
Phenoxyacetic acid derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.6746

>  <cLogS>
-3.849

>  <Druglikeness>
-5.9893

>  <NP-class probability>
0.08

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCCCOC(=O)COC1=C(Cl)C=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3

>  <QSAR_READY_SMILES>
CCCCOC(=O)COC1=C(Cl)C=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H14Cl2O3/c1-2-3-6-16-12(15)8-17-11-5-4-9(13)7-10(11)14/h4-5,7H,2-3,6,8H2,1H3

>  <DTXSID>
DTXSID5020443

>  <DTXCID>
DTXCID10443

>  <CASRN>
94-80-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.84E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
77.0903

>  <BOILING_POINT_DEGC_TEST_PRED>
314.747

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.40E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.257

>  <DEVTOX_TEST_PRED>
0.448

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.57E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
140.991

>  <MELTING_POINT_DEGC_TEST_PRED>
33.645

>  <AMES_MUTAGENICITY_TEST_PRED>
0.035

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00190108

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
41.146

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
140.657

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
7.87E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
11.4025

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.86E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.71E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.38E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
51.7411

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.49795

>  <BOILING_POINT_DEGC_OPERA_PRED>
307.149

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.86E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.864282

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.42122

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
477.437

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.00809

>  <MELTING_POINT_DEGC_OPERA_PRED>
26.5715

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.12E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000164851

$$$$
Chlorferone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 O -1.299 1.5 0.0 0
M  V30 6 O -2.598 -0.7499 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C 1.299 -3.0 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 10 C -1.299 -4.4999 0.0 0
M  V30 11 C -3.8971 -2.9999 0.0 0
M  V30 12 C -2.598 -5.2499 0.0 0
M  V30 13 C -3.8971 -4.4999 0.0 0
M  V30 14 O -5.1961 -5.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 2 7 9
M  V30 15 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
200

>  <NAME>
Chlorferone

>  <Molecular Formula>
C10H7O3Cl

>  <Monoisotopic Mass>
210.008372

>  <SMILES>
CC1=C(Cl)C(=O)OC2=C1C=CC(O)=C2

>  <InChI>
InChI=1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3

>  <InChIKey>
ODZHLDRQCZXQFQ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Phenylpropanoids and polyketides

>  <Class>
Coumarins and derivatives

>  <Subclass>
Hydroxycoumarins

>  <Parent Level 1>
7-hydroxycoumarins

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.6492

>  <cLogS>
-2.494

>  <Druglikeness>
-4.2346

>  <NP-class probability>
0.42

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=C(Cl)C(=O)OC2=C1C=CC(O)=C2

>  <MS_READY_InChI>
InChI=1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3

>  <QSAR_READY_SMILES>
CC1=C(Cl)C(=O)OC2=C1C=CC(O)=C2

>  <QSAR_READY_InChI>
InChI=1S/C10H7ClO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3

>  <DTXSID>
DTXSID8052724

>  <DTXCID>
DTXCID8031314

>  <CASRN>
6174-86-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.91E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
335.525

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.62E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.452

>  <DEVTOX_TEST_PRED>
0.903

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000117761

>  <FLASH_POINT_DEGC_TEST_PRED>
168.177

>  <MELTING_POINT_DEGC_TEST_PRED>
139.362

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.05

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
5.42E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
29.7167

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.32E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8.70919

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.34274

>  <BOILING_POINT_DEGC_OPERA_PRED>
319.687

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.16E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0764079

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.25805

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
6081.45

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.08194

>  <MELTING_POINT_DEGC_OPERA_PRED>
207.507

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.69E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00223603

$$$$
Carbofuran phenol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 0.1843 2.5037 0.0 0
M  V30 2 C 1.299 1.5 0.0 0
M  V30 3 C 0.7944 3.874 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 2.598 2.25 0.0 0
M  V30 6 C 2.2862 3.7172 0.0 0
M  V30 7 C 0.7944 5.3739 0.0 0
M  V30 8 C -0.5045 4.6239 0.0 0
M  V30 9 O 0.0 -0.75 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 C 3.8971 1.5 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 3 8
M  V30 8 1 4 9
M  V30 9 1 4 10
M  V30 10 2 5 11
M  V30 11 2 10 12
M  V30 12 1 5 6
M  V30 13 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
201

>  <NAME>
Carbofuran phenol

>  <Molecular Formula>
C10H12O2

>  <Monoisotopic Mass>
164.08373

>  <SMILES>
CC1(C)CC2=C(O1)C(O)=CC=C2

>  <InChI>
InChI=1S/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3

>  <InChIKey>
WJGPNUBJBMCRQH-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Coumarans

>  <Subclass>


>  <Parent Level 1>
Coumarans

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.1624

>  <cLogS>
-2.174

>  <Druglikeness>
-3.3464

>  <NP-class probability>
0.75

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1(C)CC2=C(O1)C(O)=CC=C2

>  <MS_READY_InChI>
InChI=1S/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3

>  <QSAR_READY_SMILES>
CC1(C)CC2=C(O1)C(O)=CC=C2

>  <QSAR_READY_InChI>
InChI=1S/C10H12O2/c1-10(2)6-7-4-3-5-8(11)9(7)12-10/h3-5,11H,6H2,1-2H3

>  <DTXSID>
DTXSID2027414

>  <DTXCID>
DTXCID407414

>  <CASRN>
1563-38-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.41E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
29.1743

>  <BOILING_POINT_DEGC_TEST_PRED>
252.105

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.75E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.111

>  <DEVTOX_TEST_PRED>
0.813

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000267301

>  <FLASH_POINT_DEGC_TEST_PRED>
106.12

>  <MELTING_POINT_DEGC_TEST_PRED>
57.516

>  <AMES_MUTAGENICITY_TEST_PRED>
0.007

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00368129

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
38.158

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
138.372

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000414954

>  <VISCOSITY_CP_CP_TEST_PRED>
9.59401

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00486407

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.012106

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.56E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
7.528

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.32935

>  <BOILING_POINT_DEGC_OPERA_PRED>
268.172

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.37E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0993257

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.72233

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1470.26

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.08257

>  <MELTING_POINT_DEGC_OPERA_PRED>
26.9664

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00437717

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00662292

$$$$
Diazinone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -1.0 0.0 0
M  V30 2 P 2.598 0.0 0.0 0
M  V30 3 O 2.598 1.0 0.0 0
M  V30 4 O 3.4641 -0.5 0.0 0
M  V30 5 O 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 1.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 N 4.3301 1.0 0.0 0
M  V30 10 C 3.4641 2.5 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 C 5.1961 1.5 0.0 0
M  V30 14 C 4.3301 3.0 0.0 0
M  V30 15 N 5.1961 2.5 0.0 0
M  V30 16 C 6.0621 1.0 0.0 0
M  V30 17 C 4.3301 4.0 0.0 0
M  V30 18 C 6.0621 0.0 0.0 0
M  V30 19 C 6.9282 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
202

>  <NAME>
Diazinone

>  <Molecular Formula>
C12H21N2O3PS

>  <Monoisotopic Mass>
304.10105

>  <SMILES>
CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C

>  <InChI>
InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

>  <InChIKey>
FHIVAFMUCKRCQO-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic thiophosphoric acids and derivatives

>  <Subclass>
Thiophosphoric acid esters

>  <Parent Level 1>
Aryl thiophosphates

>  <Parent Level 2>
Pyrimidinyl phosphorothioates

>  <Parent Level 3>


>  <cLogP>
3.8032

>  <cLogS>
-3.802

>  <Druglikeness>
-9.7111

>  <NP-class probability>
0.68

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C

>  <MS_READY_InChI>
InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

>  <QSAR_READY_SMILES>
CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C

>  <QSAR_READY_InChI>
InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

>  <DTXSID>
DTXSID9020407

>  <DTXCID>
DTXCID50407

>  <CASRN>
333-41-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.32E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
94.189

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.11E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.17

>  <DEVTOX_TEST_PRED>
0.609

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
9.75E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
172.928

>  <MELTING_POINT_DEGC_TEST_PRED>
2.942

>  <AMES_MUTAGENICITY_TEST_PRED>
0.26

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000586138

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000076913

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.40E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.76E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
70.7854

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.75886

>  <BOILING_POINT_DEGC_OPERA_PRED>
343.403

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.13E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
1.17708

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.83215

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
561.251

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.80885

>  <MELTING_POINT_DEGC_OPERA_PRED>
19.9722

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
8.99E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00015535

$$$$
Dimethachlor
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.0932 0.0 0.0 0
M  V30 2 C 7.7942 -0.75 0.0 0
M  V30 3 C 6.4951 0.0 0.0 0
M  V30 4 O 6.4951 1.5 0.0 0
M  V30 5 N 5.1961 -0.75 0.0 0
M  V30 6 C 5.1961 -2.25 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 3.8971 -3.0 0.0 0
M  V30 9 C 6.4951 -3.0 0.0 0
M  V30 10 C 2.598 -0.75 0.0 0
M  V30 11 C 3.8971 -4.5 0.0 0
M  V30 12 C 2.598 -2.2499 0.0 0
M  V30 13 C 6.4951 -4.5 0.0 0
M  V30 14 C 7.7942 -2.25 0.0 0
M  V30 15 O 1.299 0.0 0.0 0
M  V30 16 C 5.1961 -5.25 0.0 0
M  V30 17 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 15 17
M  V30 17 1 13 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
203

>  <NAME>
Dimethachlor

>  <Molecular Formula>
C13H18NO2Cl

>  <Monoisotopic Mass>
255.102606

>  <SMILES>
COCCN(C(=O)CCl)C1=C(C)C=CC=C1C

>  <InChI>
InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3

>  <InChIKey>
SCCDDNKJYDZXMM-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Anilides

>  <Parent Level 1>
Anilides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.4373

>  <cLogS>
-2.944

>  <Druglikeness>
2.6131

>  <NP-class probability>
0.53

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COCCN(C(=O)CCl)C1=C(C)C=CC=C1C

>  <MS_READY_InChI>
InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3

>  <QSAR_READY_SMILES>
COCCN(C(=O)CCl)C1=C(C)C=CC=C1C

>  <QSAR_READY_InChI>
InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3

>  <DTXSID>
DTXSID3058111

>  <DTXCID>
DTXCID2031879

>  <CASRN>
50563-36-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.52E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
15.6315

>  <BOILING_POINT_DEGC_TEST_PRED>
325.11

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.10E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.116

>  <DEVTOX_TEST_PRED>
0.671

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.44E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
161.204

>  <MELTING_POINT_DEGC_TEST_PRED>
28.853

>  <AMES_MUTAGENICITY_TEST_PRED>
0.335

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00537032

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
145.122

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
8.00E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
23.1739

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.68E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00128825

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.38E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
59.8649

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.31357

>  <BOILING_POINT_DEGC_OPERA_PRED>
319.954

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
8.39E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.187928

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.77778

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
187.692

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.17099

>  <MELTING_POINT_DEGC_OPERA_PRED>
45.6699

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.13E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00862083

$$$$
Alachlor
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 O 3.4641 -1.5 0.0 0
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 C 2.598 1.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 3.4641 1.5 0.0 0
M  V30 9 C 1.732 1.4999 0.0 0
M  V30 10 O 0.866 0.0 0.0 0
M  V30 11 C 3.4641 2.5 0.0 0
M  V30 12 C 4.3301 0.9999 0.0 0
M  V30 13 C 1.732 2.4999 0.0 0
M  V30 14 C 0.866 0.9999 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 2.598 3.0 0.0 0
M  V30 17 C 5.1961 1.4999 0.0 0
M  V30 18 C 0.0 1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 12 17
M  V30 17 1 14 18
M  V30 18 1 13 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
204

>  <NAME>
Alachlor

>  <Molecular Formula>
C14H20NO2Cl

>  <Monoisotopic Mass>
269.118256

>  <SMILES>
CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl

>  <InChI>
InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

>  <InChIKey>
XCSGPAVHZFQHGE-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Anilides

>  <Parent Level 1>
Anilides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.2879

>  <cLogS>
-3.791

>  <Druglikeness>
1.0209

>  <NP-class probability>
0.77

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl

>  <MS_READY_InChI>
InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

>  <QSAR_READY_SMILES>
CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl

>  <QSAR_READY_InChI>
InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3

>  <DTXSID>
DTXSID1022265

>  <DTXCID>
DTXCID402265

>  <CASRN>
15972-60-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.70E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
16.8655

>  <BOILING_POINT_DEGC_TEST_PRED>
337.241

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.58E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.116

>  <DEVTOX_TEST_PRED>
0.757

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.92E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
173.085

>  <MELTING_POINT_DEGC_TEST_PRED>
12.575

>  <AMES_MUTAGENICITY_TEST_PRED>
0.369

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00444631

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
145.244

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
5.42E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
26.5461

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.73E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000781628

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.38E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
13.2282

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.32015

>  <BOILING_POINT_DEGC_OPERA_PRED>
298.495

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
8.34E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0795857

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.72039

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
190.919

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.51767

>  <MELTING_POINT_DEGC_OPERA_PRED>
39.5205

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.38E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00076453

$$$$
Chlorpyrifos
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 1.0 0.0 0
M  V30 2 C 5.1961 1.5 0.0 0
M  V30 3 N 4.3301 1.0 0.0 0
M  V30 4 C 5.1961 2.5 0.0 0
M  V30 5 C 3.4641 1.5 0.0 0
M  V30 6 Cl 6.0621 3.0 0.0 0
M  V30 7 C 4.3301 3.0 0.0 0
M  V30 8 O 2.598 1.0 0.0 0
M  V30 9 C 3.4641 2.5 0.0 0
M  V30 10 P 2.598 0.0 0.0 0
M  V30 11 Cl 2.598 3.0 0.0 0
M  V30 12 S 2.598 -1.0 0.0 0
M  V30 13 O 3.4641 -0.5 0.0 0
M  V30 14 O 1.732 -0.5 0.0 0
M  V30 15 C 4.3301 0.0 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 7 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
205

>  <NAME>
Chlorpyrifos

>  <Molecular Formula>
C9H11NO3Cl3PS

>  <Monoisotopic Mass>
348.926282

>  <SMILES>
CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl

>  <InChI>
InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

>  <InChIKey>
SBPBAQFWLVIOKP-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic thiophosphoric acids and derivatives

>  <Subclass>
Thiophosphoric acid esters

>  <Parent Level 1>
Aryl thiophosphates

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.8065

>  <cLogS>
-5.459

>  <Druglikeness>
-9.3724

>  <NP-class probability>
0.21

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl

>  <MS_READY_InChI>
InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

>  <QSAR_READY_SMILES>
CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3

>  <DTXSID>
DTXSID4020458

>  <DTXCID>
DTXCID80458

>  <CASRN>
2921-88-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.36E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
380.189

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.30E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.486

>  <DEVTOX_TEST_PRED>
0.595

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
8.09E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
179.494

>  <MELTING_POINT_DEGC_TEST_PRED>
44.557

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.097

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000304789

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.08E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.36E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.48E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1515.77

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.74463

>  <BOILING_POINT_DEGC_OPERA_PRED>
364.076

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.92E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
5.88563

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.5681

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
5000.97

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.95863

>  <MELTING_POINT_DEGC_OPERA_PRED>
41.9988

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.03E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.29E-06

$$$$
Fenoxaprop-ethyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.7942 -7.1369 0.0 0
M  V30 2 C 8.2942 -6.2708 0.0 0
M  V30 3 C 8.7942 -5.4048 0.0 0
M  V30 4 C 7.2942 -6.2708 0.0 0
M  V30 5 C 8.2942 -4.5388 0.0 0
M  V30 6 C 6.7942 -5.4048 0.0 0
M  V30 7 O 8.6032 -3.5877 0.0 0
M  V30 8 C 7.2942 -4.5388 0.0 0
M  V30 9 C 7.7942 -3.0 0.0 0
M  V30 10 N 6.9852 -3.5877 0.0 0
M  V30 11 O 7.7942 -2.0 0.0 0
M  V30 12 C 6.9282 -1.5 0.0 0
M  V30 13 C 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 -2.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 5.1961 -1.5 0.0 0
M  V30 17 C 5.1961 -0.5 0.0 0
M  V30 18 O 4.3301 0.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 20 C 2.598 0.0 0.0 0
M  V30 21 C 3.4641 -1.5 0.0 0
M  V30 22 O 2.598 1.0 0.0 0
M  V30 23 O 1.732 -0.5 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 14 16
M  V30 16 2 15 17
M  V30 17 1 17 18
M  V30 18 1 19 18 CFG=1
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 24 25
M  V30 25 1 6 8
M  V30 26 2 9 10
M  V30 27 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
206

>  <NAME>
Fenoxaprop-ethyl

>  <Molecular Formula>
C18H16NO5Cl

>  <Monoisotopic Mass>
361.071701

>  <SMILES>
CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1

>  <InChI>
InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m0/s1

>  <InChIKey>
PQKBPHSEKWERTG-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
2-phenoxypropionic acid esters

>  <Parent Level 1>
2-phenoxypropionic acid esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.296

>  <cLogS>
-6.364

>  <Druglikeness>
-4.2741

>  <NP-class probability>
0.17

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1

>  <MS_READY_InChI>
InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m0/s1

>  <QSAR_READY_SMILES>
CCOC(=O)C(C)OC1=CC=C(OC2=NC3=C(O2)C=C(Cl)C=C3)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3/t11-/m0/s1

>  <DTXSID>
DTXSID2032392

>  <DTXCID>
DTXCID0012392

>  <CASRN>
66441-23-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.44E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
230.675

>  <BOILING_POINT_DEGC_TEST_PRED>
410.341

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.13E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.337

>  <DEVTOX_TEST_PRED>
0.744

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.34E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
220.576

>  <MELTING_POINT_DEGC_TEST_PRED>
113.589

>  <AMES_MUTAGENICITY_TEST_PRED>
0.158

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00342768

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
4.35E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.42E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.40E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.73E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
174.804

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.14987

>  <BOILING_POINT_DEGC_OPERA_PRED>
389.747

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.43E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.871904

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.5299

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
9511.02

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.57892

>  <MELTING_POINT_DEGC_OPERA_PRED>
86.1674

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.99E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.46E-06

$$$$
Atrazine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 N 2.598 1.0 0.0 0
M  V30 4 N 4.3301 1.0 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 N 3.4641 -0.4999 0.0 0
M  V30 8 N 1.732 -0.5 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 C 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
207

>  <NAME>
Atrazine

>  <Molecular Formula>
C8H14N5Cl

>  <Monoisotopic Mass>
215.093772

>  <SMILES>
CCNC1=NC(NC(C)C)=NC(Cl)=N1

>  <InChI>
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

>  <InChIKey>
MXWJVTOOROXGIU-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Triazines

>  <Subclass>
1,3,5-triazines

>  <Parent Level 1>
Halo-S-triazines

>  <Parent Level 2>
Chloro-s-triazines

>  <Parent Level 3>


>  <cLogP>
2.0257

>  <cLogS>
-3.134

>  <Druglikeness>
1.3079

>  <NP-class probability>
0.88

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCNC1=NC(NC(C)C)=NC(Cl)=N1

>  <MS_READY_InChI>
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

>  <QSAR_READY_SMILES>
CCNC1=NC(NC(C)C)=NC(Cl)=N1

>  <QSAR_READY_InChI>
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

>  <DTXSID>
DTXSID9020112

>  <DTXCID>
DTXCID90112

>  <CASRN>
1912-24-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.08E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
8.49181

>  <BOILING_POINT_DEGC_TEST_PRED>
312.186

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.11E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.236

>  <DEVTOX_TEST_PRED>
0.556

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000088308

>  <FLASH_POINT_DEGC_TEST_PRED>
175.284

>  <MELTING_POINT_DEGC_TEST_PRED>
154.06

>  <AMES_MUTAGENICITY_TEST_PRED>
0.196

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00635331

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
158.367

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.97E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000440555

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.67E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
7.94979

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.90761

>  <BOILING_POINT_DEGC_OPERA_PRED>
337.108

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.24E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0892399

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.38479

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
173.852

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.61148

>  <MELTING_POINT_DEGC_OPERA_PRED>
173.141

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.88E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000198547

$$$$
Malathion
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 -0.9999 0.0 0
M  V30 2 P 6.0621 0.0 0.0 0
M  V30 3 S 5.1961 -0.5 0.0 0
M  V30 4 O 6.9282 -0.5 0.0 0
M  V30 5 O 6.0621 0.9999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0 CFG=2
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 C 6.9282 1.4999 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 O 5.1961 1.4999 0.0 0
M  V30 12 O 3.4641 1.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 3.4641 2.5 0.0 0
M  V30 15 O 2.598 1.0 0.0 0
M  V30 16 O 1.732 -0.5 0.0 0
M  V30 17 C 2.598 3.0 0.0 0
M  V30 18 C 0.866 0.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 6 3 CFG=1
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
208

>  <NAME>
Malathion

>  <Molecular Formula>
C10H19O6PS2

>  <Monoisotopic Mass>
330.036067

>  <SMILES>
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC

>  <InChI>
InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3/t8-/m0/s1

>  <InChIKey>
JXSJBGJIGXNWCI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Fatty acid esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.0313

>  <cLogS>
-2.531

>  <Druglikeness>
-11.494

>  <NP-class probability>
0.45

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC

>  <MS_READY_InChI>
InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3/t8-/m0/s1

>  <QSAR_READY_SMILES>
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC

>  <QSAR_READY_InChI>
InChI=1S/C10H19O6PS2/c1-5-15-9(11)7-8(10(12)16-6-2)19-17(18,13-3)14-4/h8H,5-7H2,1-4H3/t8-/m0/s1

>  <DTXSID>
DTXSID4020791

>  <DTXCID>
DTXCID80791

>  <CASRN>
121-75-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.39E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
9.86279

>  <BOILING_POINT_DEGC_TEST_PRED>
284.068

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.58E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.263

>  <DEVTOX_TEST_PRED>
0.378

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.22E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
174.441

>  <MELTING_POINT_DEGC_TEST_PRED>
-1.541

>  <AMES_MUTAGENICITY_TEST_PRED>
0.383

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00104713

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.23E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000760326

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.77E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
33.0695

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
125.964

>  <BOILING_POINT_DEGC_OPERA_PRED>
359.966

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.88E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
1.9412

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.61127

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
229.268

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.35864

>  <MELTING_POINT_DEGC_OPERA_PRED>
2.83289

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.39E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000439412

$$$$
Metazachlor
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 O 2.598 1.0 0.0 0
M  V30 5 N 1.732 -0.5 0.0 0
M  V30 6 C 1.732 -1.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 0.866 -1.9999 0.0 0
M  V30 9 C 2.598 -2.0 0.0 0
M  V30 10 N 0.866 0.9999 0.0 0
M  V30 11 C 0.866 -2.9999 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C 2.598 -3.0 0.0 0
M  V30 14 C 3.4641 -1.5 0.0 0
M  V30 15 N 0.057 1.5877 0.0 0
M  V30 16 C 1.675 1.5877 0.0 0
M  V30 17 C 1.732 -3.5 0.0 0
M  V30 18 C 0.366 2.5388 0.0 0
M  V30 19 C 1.366 2.5388 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 13 17
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
209

>  <NAME>
Metazachlor

>  <Molecular Formula>
C14H16N3OCl

>  <Monoisotopic Mass>
277.098189

>  <SMILES>
CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl

>  <InChI>
InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3

>  <InChIKey>
STEPQTYSZVCJPV-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Anilides

>  <Parent Level 1>
Anilides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.536

>  <cLogS>
-3.255

>  <Druglikeness>
4.4837

>  <NP-class probability>
0.03

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl

>  <MS_READY_InChI>
InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3

>  <QSAR_READY_SMILES>
CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl

>  <QSAR_READY_InChI>
InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3

>  <DTXSID>
DTXSID4058156

>  <DTXCID>
DTXCID0031924

>  <CASRN>
67129-08-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.42E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
35.3997

>  <BOILING_POINT_DEGC_TEST_PRED>
371.522

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.69E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.22

>  <DEVTOX_TEST_PRED>
0.551

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.51E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
194.668

>  <MELTING_POINT_DEGC_TEST_PRED>
102.43

>  <AMES_MUTAGENICITY_TEST_PRED>
0.539

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00309742

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.22E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000312608

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.06E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
41.1047

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35856

>  <BOILING_POINT_DEGC_OPERA_PRED>
331.66

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.72E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.181083

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.58903

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
151.02

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.13204

>  <MELTING_POINT_DEGC_OPERA_PRED>
85.0222

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.51E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00161163

$$$$
Metolachlor
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 O 4.3301 1.0 0.0 0
M  V30 5 N 3.4641 -0.5 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0 CFG=2
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 C 2.598 -2.9999 0.0 0
M  V30 13 C 1.732 -1.4999 0.0 0
M  V30 14 C 4.3301 -3.0 0.0 0
M  V30 15 C 5.1961 -1.5 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 3.4641 -3.5 0.0 0
M  V30 18 C 0.866 -1.9999 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 3 4
M  V30 4 1 3 5
M  V30 5 1 5 6
M  V30 6 1 7 5 CFG=3
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 12 17
M  V30 17 1 13 18
M  V30 18 1 16 19
M  V30 19 1 14 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
210

>  <NAME>
Metolachlor

>  <Molecular Formula>
C15H22NO2Cl

>  <Monoisotopic Mass>
283.133906

>  <SMILES>
CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1

>  <InChI>
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3/t12-/m0/s1

>  <InChIKey>
WVQBLGZPHOPPFO-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Anilides

>  <Parent Level 1>
Anilides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.2122

>  <cLogS>
-3.481

>  <Druglikeness>
1.9977

>  <NP-class probability>
0.78

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1

>  <MS_READY_InChI>
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3/t12-/m0/s1

>  <QSAR_READY_SMILES>
CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3/t12-/m0/s1

>  <DTXSID>
DTXSID4022448

>  <DTXCID>
DTXCID402448

>  <CASRN>
51218-45-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.07E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
30.2691

>  <BOILING_POINT_DEGC_TEST_PRED>
342.591

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.09E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.097

>  <DEVTOX_TEST_PRED>
0.673

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.78E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
209.975

>  <MELTING_POINT_DEGC_TEST_PRED>
13.416

>  <AMES_MUTAGENICITY_TEST_PRED>
0.421

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00663743

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
142.749

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000033266

>  <VISCOSITY_CP_CP_TEST_PRED>
42.9536

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.64E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000897429

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.97E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
54.8956

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.88029

>  <BOILING_POINT_DEGC_OPERA_PRED>
282.035

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.01E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.179642

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.38799

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
288.006

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.13089

>  <MELTING_POINT_DEGC_OPERA_PRED>
-49.1762

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.11E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0018257

$$$$
Methyl parathion
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -1.0 0.0 0
M  V30 2 P 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 0.866 -1.9999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 5.1961 -1.5 0.0 0
M  V30 14 N 6.0621 -2.0 0.0 0 CHG=1
M  V30 15 O 6.0621 -3.0 0.0 0
M  V30 16 O 6.9282 -1.5 0.0 0 CHG=-1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
211

>  <NAME>
Methyl parathion

>  <Molecular Formula>
C8H10NO5PS

>  <Monoisotopic Mass>
263.001731

>  <SMILES>
COP(=S)(OC)OC1=CC=C(C=C1)[N+]([O-])=O

>  <InChI>
InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

>  <InChIKey>
RLBIQVVOMOPOHC-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic thiophosphoric acids and derivatives

>  <Subclass>
Thiophosphoric acid esters

>  <Parent Level 1>
Aryl thiophosphates

>  <Parent Level 2>
Phenyl thiophosphates

>  <Parent Level 3>


>  <cLogP>
1.8064

>  <cLogS>
-3.618

>  <Druglikeness>
-9.563

>  <NP-class probability>
0.21

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COP(=S)(OC)OC1=CC=C(C=C1)[N+]([O-])=O

>  <MS_READY_InChI>
InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

>  <QSAR_READY_SMILES>
COP(=S)(OC)OC1=CC=C(C=C1)[N+]([O-])=O

>  <QSAR_READY_InChI>
InChI=1S/C8H10NO5PS/c1-12-15(16,13-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

>  <DTXSID>
DTXSID1020855

>  <DTXCID>
DTXCID30855

>  <CASRN>
298-00-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.18E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
50.3501

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.21E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.403

>  <DEVTOX_TEST_PRED>
0.679

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
9.68E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
159.88

>  <MELTING_POINT_DEGC_TEST_PRED>
18.96

>  <AMES_MUTAGENICITY_TEST_PRED>
0.789

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00011885

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.72E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000206063

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.25E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
84.94

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.99917

>  <BOILING_POINT_DEGC_OPERA_PRED>
345.879

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.01E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
3.53404

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.20928

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
998.772

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.86214

>  <MELTING_POINT_DEGC_OPERA_PRED>
35.3983

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.53E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000173298

$$$$
Pendimethalin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.9032 2.2814 0.0 0
M  V30 2 N 6.586 1.5209 0.0 0 CHG=1
M  V30 3 O 5.6433 2.3275 0.0 0 CHG=-1
M  V30 4 C 6.586 0.0 0.0 0
M  V30 5 C 5.2688 -0.7604 0.0 0
M  V30 6 C 7.9032 -0.7604 0.0 0
M  V30 7 N 3.9516 0.0 0.0 0
M  V30 8 C 5.2688 -2.2814 0.0 0
M  V30 9 C 7.9032 -2.2814 0.0 0
M  V30 10 C 9.2204 0.0 0.0 0
M  V30 11 C 3.9516 1.5209 0.0 0
M  V30 12 N 3.9516 -3.0419 0.0 0 CHG=1
M  V30 13 C 6.586 -3.0419 0.0 0
M  V30 14 C 9.2204 -3.0419 0.0 0
M  V30 15 C 5.0787 2.258 0.0 0
M  V30 16 C 2.6344 2.2814 0.0 0
M  V30 17 O 2.6344 -2.2814 0.0 0
M  V30 18 O 3.9516 -4.5629 0.0 0 CHG=-1
M  V30 19 C 5.2688 3.8024 0.0 0
M  V30 20 C 2.6344 3.8024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 4 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 12 17
M  V30 17 1 12 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 1 9 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
212

>  <NAME>
Pendimethalin

>  <Molecular Formula>
C13H19N3O4

>  <Monoisotopic Mass>
281.137557

>  <SMILES>
CCC(CC)NC1=C(C(C)=C(C)C=C1[N+]([O-])=O)[N+]([O-])=O

>  <InChI>
InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3

>  <InChIKey>
CHIFOSRWCNZCFN-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Aniline and substituted anilines

>  <Parent Level 1>
Dinitroanilines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.8256

>  <cLogS>
-4.502

>  <Druglikeness>
-4.6371

>  <NP-class probability>
0.4

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCC(CC)NC1=C(C(C)=C(C)C=C1[N+]([O-])=O)[N+]([O-])=O

>  <MS_READY_InChI>
InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3

>  <QSAR_READY_SMILES>
CCC(CC)NC1=C(C(C)=C(C)C=C1[N+]([O-])=O)[N+]([O-])=O

>  <QSAR_READY_InChI>
InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3

>  <DTXSID>
DTXSID7024245

>  <DTXCID>
DTXCID004245

>  <CASRN>
40487-42-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
8.28E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
59.5662

>  <BOILING_POINT_DEGC_TEST_PRED>
363.278

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.91E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.254

>  <DEVTOX_TEST_PRED>
0.948

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.90E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
173.98

>  <MELTING_POINT_DEGC_TEST_PRED>
83.132

>  <AMES_MUTAGENICITY_TEST_PRED>
0.117

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00674528

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
146.792

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.12E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
38.0189

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.21E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
9.84E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.38E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
578.79

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54085

>  <BOILING_POINT_DEGC_OPERA_PRED>
330.011

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
7.77E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
1.90558

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.1984

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
5013.25

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.1983

>  <MELTING_POINT_DEGC_OPERA_PRED>
56.0787

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.99E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000001074

$$$$
Phosmet
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.9594 1.6636 0.0 0
M  V30 2 C 2.7026 0.9945 0.0 0
M  V30 3 N 2.598 0.0 0.0 0
M  V30 4 C 3.6807 1.2024 0.0 0
M  V30 5 C 3.5116 -0.4067 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 4.1807 0.3364 0.0 0
M  V30 8 C 4.1807 2.0684 0.0 0
M  V30 9 O 3.7195 -1.3848 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 5.1807 0.3364 0.0 0
M  V30 12 C 5.1807 2.0684 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 O 0.0 -0.5 0.0 0
M  V30 15 C 5.6807 1.2024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 5 7
M  V30 16 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
213

>  <NAME>
Phosmet

>  <Molecular Formula>
C10H7NO4

>  <Monoisotopic Mass>
205.037509

>  <SMILES>
OC(=O)CN1C(=O)C2=CC=CC=C2C1=O

>  <InChI>
InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)

>  <InChIKey>
WQINSVOOIJDOLJ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Indoles and derivatives

>  <Subclass>
Indolyl carboxylic acids and derivatives

>  <Parent Level 1>
Indolyl carboxylic acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
0.1236

>  <cLogS>
-1.4

>  <Druglikeness>
-2.9986

>  <NP-class probability>
0.17

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
OC(=O)CN1C(=O)C2=CC=CC=C2C1=O

>  <MS_READY_InChI>
InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)

>  <QSAR_READY_SMILES>
OC(=O)CN1C(=O)C2=CC=CC=C2C1=O

>  <QSAR_READY_InChI>
InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)

>  <DTXSID>
DTXSID00197005

>  <DTXCID>
DTXCID70119496

>  <CASRN>
4702-13-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
0.322107

>  <BOILING_POINT_DEGC_TEST_PRED>
386.482

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.00214783

>  <DENSITY_G/CM^3_TEST_PRED>
1.438

>  <DEVTOX_TEST_PRED>
0.889

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000199986

>  <FLASH_POINT_DEGC_TEST_PRED>
189.85

>  <MELTING_POINT_DEGC_TEST_PRED>
165.586

>  <AMES_MUTAGENICITY_TEST_PRED>
0.437

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00550808

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.00479733

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.79E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.0273527

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.19E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3.27502

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54935

>  <BOILING_POINT_DEGC_OPERA_PRED>
314.809

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.99E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0691933

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.9479

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
68.9486

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
0.859157

>  <MELTING_POINT_DEGC_OPERA_PRED>
152.159

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.43E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00245681

$$$$
Terbufos
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 0.5 0.0 0
M  V30 2 P 3.4641 -0.5 0.0 0
M  V30 3 S 2.598 0.0 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 O 3.4641 -1.5 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 2.598 -2.0 0.0 0
M  V30 9 S 0.866 0.0 0.0 0
M  V30 10 C 6.0621 0.0 0.0 0
M  V30 11 C 2.598 -3.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 13 C 0.4999 -1.366 0.0 0
M  V30 14 C -0.866 -0.9999 0.0 0
M  V30 15 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
214

>  <NAME>
Terbufos

>  <Molecular Formula>
C9H21O2PS3

>  <Monoisotopic Mass>
288.044127

>  <SMILES>
CCOP(=S)(OCC)SCSC(C)(C)C

>  <InChI>
InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3

>  <InChIKey>
XLNZEKHULJKQBA-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic dithiophosphoric acids and derivatives

>  <Subclass>
Dithiophosphate O-esters

>  <Parent Level 1>
Dithiophosphate O-esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.3685

>  <cLogS>
-4.301

>  <Druglikeness>
-18.095

>  <NP-class probability>
0.85

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCOP(=S)(OCC)SCSC(C)(C)C

>  <MS_READY_InChI>
InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3

>  <QSAR_READY_SMILES>
CCOP(=S)(OCC)SCSC(C)(C)C

>  <QSAR_READY_InChI>
InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3

>  <DTXSID>
DTXSID2022254

>  <DTXCID>
DTXCID702254

>  <CASRN>
13071-79-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.88E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
125.893

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.29E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.152

>  <DEVTOX_TEST_PRED>
-0.779

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.51E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
146.141

>  <MELTING_POINT_DEGC_TEST_PRED>
-17.094

>  <AMES_MUTAGENICITY_TEST_PRED>
0.005

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
5.78E-06

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000148594

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
6.25E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.42E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
64.5379

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
347.914

>  <BOILING_POINT_DEGC_OPERA_PRED>
315.357

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.63E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
1.06163

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.78096

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
660.363

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.47814

>  <MELTING_POINT_DEGC_OPERA_PRED>
-29.1609

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000317909

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.71E-05

$$$$
Terbuthylazine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 -0.75 0.0 0
M  V30 2 C 6.4951 0.0 0.0 0
M  V30 3 N 6.4951 1.5 0.0 0
M  V30 4 N 5.1961 -0.7499 0.0 0
M  V30 5 C 5.1961 2.25 0.0 0
M  V30 6 C 3.8971 0.0 0.0 0
M  V30 7 N 3.8971 1.5 0.0 0
M  V30 8 N 5.1961 3.75 0.0 0
M  V30 9 N 2.598 -0.75 0.0 0
M  V30 10 C 3.8971 4.5 0.0 0
M  V30 11 C 1.299 0.0 0.0 0
M  V30 12 C 3.1471 3.2009 0.0 0
M  V30 13 C 2.598 5.25 0.0 0
M  V30 14 C 4.6471 5.799 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
215

>  <NAME>
Terbuthylazine

>  <Molecular Formula>
C9H16N5Cl

>  <Monoisotopic Mass>
229.109422

>  <SMILES>
CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1

>  <InChI>
InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)

>  <InChIKey>
FZXISNSWEXTPMF-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Triazines

>  <Subclass>
Aminotriazines

>  <Parent Level 1>
Aminotriazines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.4063

>  <cLogS>
-3.243

>  <Druglikeness>
0.83216

>  <NP-class probability>
0.72

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1

>  <MS_READY_InChI>
InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)

>  <QSAR_READY_SMILES>
CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1

>  <QSAR_READY_InChI>
InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)

>  <DTXSID>
DTXSID4027608

>  <DTXCID>
DTXCID107608

>  <CASRN>
5915-41-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.33E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
11.4815

>  <BOILING_POINT_DEGC_TEST_PRED>
319.277

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000076913

>  <DENSITY_G/CM^3_TEST_PRED>
1.234

>  <DEVTOX_TEST_PRED>
0.726

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000104713

>  <FLASH_POINT_DEGC_TEST_PRED>
178.469

>  <MELTING_POINT_DEGC_TEST_PRED>
165.673

>  <AMES_MUTAGENICITY_TEST_PRED>
0.205

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0049204

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
153.089

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
8.99E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000336512

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.10E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
15.8961

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.04673

>  <BOILING_POINT_DEGC_OPERA_PRED>
338.478

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.23E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.126138

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.41645

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
209.524

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.20992

>  <MELTING_POINT_DEGC_OPERA_PRED>
178.102

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.10E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.51E-05

$$$$
Trifluralin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.598 3.9999 0.0 0
M  V30 2 C 2.598 4.0 0.0 0
M  V30 3 F 2.598 5.0 0.0 0
M  V30 4 F 3.598 4.0 0.0 0
M  V30 5 C 2.598 3.0 0.0 0
M  V30 6 C 1.732 2.4999 0.0 0
M  V30 7 C 3.4641 2.5 0.0 0
M  V30 8 C 1.732 1.4999 0.0 0
M  V30 9 C 3.4641 1.4999 0.0 0
M  V30 10 N 0.866 0.9999 0.0 0 CHG=1
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 N 4.3301 0.9999 0.0 0 CHG=1
M  V30 13 O 0.0 1.4999 0.0 0
M  V30 14 O 0.866 0.0 0.0 0 CHG=-1
M  V30 15 N 2.598 0.0 0.0 0
M  V30 16 O 4.3301 0.0 0.0 0
M  V30 17 O 5.1961 1.5 0.0 0 CHG=-1
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 1.732 -0.5 0.0 0
M  V30 20 C 3.4641 -1.5 0.0 0
M  V30 21 C 1.732 -1.5 0.0 0
M  V30 22 C 4.3301 -1.9999 0.0 0
M  V30 23 C 0.866 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 1 12 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 9 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
216

>  <NAME>
Trifluralin

>  <Molecular Formula>
C13H16N3O4F3

>  <Monoisotopic Mass>
335.109291

>  <SMILES>
CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

>  <InChI>
InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

>  <InChIKey>
ZSDSQXJSNMTJDA-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Aniline and substituted anilines

>  <Parent Level 1>
Dinitroanilines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.2825

>  <cLogS>
-4.49

>  <Druglikeness>
-9.8354

>  <NP-class probability>
0.05

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

>  <MS_READY_InChI>
InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

>  <QSAR_READY_SMILES>
CCCN(CCC)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O

>  <QSAR_READY_InChI>
InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3

>  <DTXSID>
DTXSID4021395

>  <DTXCID>
DTXCID401395

>  <CASRN>
1582-09-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.59E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
149.624

>  <BOILING_POINT_DEGC_TEST_PRED>
369.442

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.07E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.409

>  <DEVTOX_TEST_PRED>
1.145

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.24E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
161.745

>  <MELTING_POINT_DEGC_TEST_PRED>
68.678

>  <AMES_MUTAGENICITY_TEST_PRED>
0.445

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0136773

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
7.14E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.92E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.00E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.39E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
2279.43

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54656

>  <BOILING_POINT_DEGC_OPERA_PRED>
365.044

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000102672

>  <OPERA_KM_DAYS_OPERA_PRED>
4.15594

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.41432

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
15764.7

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.3382

>  <MELTING_POINT_DEGC_OPERA_PRED>
49.7774

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.60E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
8.50E-07

$$$$
2,2',3,4,4',5',6-Heptabromodiphenyl ether
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 0.866 -1.9999 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 C 2.598 -1.9999 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 Br 2.598 -3.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 Br 4.3301 -1.9999 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 Br 2.598 1.0 0.0 0
M  V30 13 C -0.866 0.0 0.0 0
M  V30 14 C 0.0 -1.4999 0.0 0
M  V30 15 Br -0.866 1.0 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 Br -0.866 -2.9999 0.0 0
M  V30 20 Br -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 8 10
M  V30 21 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
217

>  <NAME>
2,2',3,4,4',5',6-Heptabromodiphenyl ether

>  <Molecular Formula>
C12H3OBr7

>  <Monoisotopic Mass>
715.446742

>  <SMILES>
BrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C(Br)=C2Br)C=C1Br

>  <InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H

>  <InChIKey>
ILPSCQCLBHQUEM-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylethers

>  <Parent Level 1>
Bromodiphenyl ethers

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
8.1316

>  <cLogS>
-9.751

>  <Druglikeness>
-4.105

>  <NP-class probability>
0.26

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
BrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C(Br)=C2Br)C=C1Br

>  <MS_READY_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H

>  <QSAR_READY_SMILES>
BrC1=CC(Br)=C(OC2=C(Br)C=C(Br)C(Br)=C2Br)C=C1Br

>  <QSAR_READY_InChI>
InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H

>  <DTXSID>
DTXSID8052693

>  <DTXCID>
DTXCID2031291

>  <CASRN>
207122-16-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.06E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
550.808

>  <BOILING_POINT_DEGC_TEST_PRED>
491.95

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.68E-09

>  <DENSITY_G/CM^3_TEST_PRED>
3.116

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.03E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
222.445

>  <MELTING_POINT_DEGC_TEST_PRED>
267.399

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.075

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.26E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.66E-10

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
9.59E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
638518

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
75.8355

>  <BOILING_POINT_DEGC_OPERA_PRED>
464.712

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.00509944

>  <OPERA_KM_DAYS_OPERA_PRED>
44.6996

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6877

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
301713

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
8.26938

>  <MELTING_POINT_DEGC_OPERA_PRED>
225.16

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.83E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.76E-09

$$$$
2-Chlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 C -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C 0.0 2.2499 0.0 0
M  V30 9 C -2.598 2.25 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 C 0.0 3.7499 0.0 0
M  V30 12 C -2.598 3.75 0.0 0
M  V30 13 C -1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 7 10
M  V30 14 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
218

>  <NAME>
2-Chlorobiphenyl

>  <Molecular Formula>
C12H9Cl

>  <Monoisotopic Mass>
188.039277

>  <SMILES>
ClC1=C(C=CC=C1)C1=CC=CC=C1

>  <InChI>
InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H

>  <InChIKey>
LAXBNTIAOJWAOP-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.9248

>  <cLogS>
-4.438

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=C(C=CC=C1)C1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H

>  <QSAR_READY_SMILES>
ClC1=C(C=CC=C1)C1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H9Cl/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H

>  <DTXSID>
DTXSID6040298

>  <DTXCID>
DTXCID4020298

>  <CASRN>
2051-60-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.24E-11

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
2466.04

>  <BOILING_POINT_DEGC_TEST_PRED>
277.997

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.56E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.161

>  <DEVTOX_TEST_PRED>
0.508

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
7.82E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
135.572

>  <MELTING_POINT_DEGC_TEST_PRED>
42.547

>  <AMES_MUTAGENICITY_TEST_PRED>
0.708

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0157398

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
42.67

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
128.718

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.97E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00410204

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.71E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.85E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
4491.99

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
7.40285

>  <BOILING_POINT_DEGC_OPERA_PRED>
283.815

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000731787

>  <OPERA_KM_DAYS_OPERA_PRED>
7.04714

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
6.85038

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2952.99

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.47388

>  <MELTING_POINT_DEGC_OPERA_PRED>
36.5317

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00141577

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.68E-05

$$$$
2,3-Dichlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 C 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 10 C 1.299 -4.5 0.0 0
M  V30 11 C 2.598 -2.25 0.0 0
M  V30 12 C 2.598 -5.25 0.0 0
M  V30 13 C 3.8971 -3.0 0.0 0
M  V30 14 C 3.8971 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 8 9
M  V30 15 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
219

>  <NAME>
2,3-Dichlorobiphenyl

>  <Molecular Formula>
C12H8Cl2

>  <Monoisotopic Mass>
222.000304

>  <SMILES>
ClC1=CC=CC(=C1Cl)C1=CC=CC=C1

>  <InChI>
InChI=1S/C12H8Cl2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8H

>  <InChIKey>
XOMKZKJEJBZBJJ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
4.5308

>  <cLogS>
-5.174

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC=CC(=C1Cl)C1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C12H8Cl2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8H

>  <QSAR_READY_SMILES>
ClC1=CC=CC(=C1Cl)C1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H8Cl2/c13-11-8-4-7-10(12(11)14)9-5-2-1-3-6-9/h1-8H

>  <DTXSID>
DTXSID0073409

>  <DTXCID>
DTXCID4035332

>  <CASRN>
16605-91-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.01E-11

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
4623.81

>  <BOILING_POINT_DEGC_TEST_PRED>
299.241

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.09E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.252

>  <DEVTOX_TEST_PRED>
0.273

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.75E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
135.387

>  <MELTING_POINT_DEGC_TEST_PRED>
46.806

>  <AMES_MUTAGENICITY_TEST_PRED>
0.041

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0097499

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
44.005

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
127.402

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.76E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00196789

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.02E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.93E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
9526.83

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.7921

>  <BOILING_POINT_DEGC_OPERA_PRED>
312.844

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.0002295

>  <OPERA_KM_DAYS_OPERA_PRED>
141.351

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.44596

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
11103.7

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.02114

>  <MELTING_POINT_DEGC_OPERA_PRED>
85.6883

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00143292

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.59E-06

$$$$
2,2',5-Trichlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 C -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C 0.0 2.2499 0.0 0
M  V30 9 C -2.598 2.25 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 Cl 1.299 1.4999 0.0 0
M  V30 12 C 0.0 3.7499 0.0 0
M  V30 13 C -2.598 3.75 0.0 0
M  V30 14 Cl -3.8971 -2.9999 0.0 0
M  V30 15 C -1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 2 12 15
M  V30 15 1 7 10
M  V30 16 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
220

>  <NAME>
2,2',5-Trichlorobiphenyl

>  <Molecular Formula>
C12H7Cl3

>  <Monoisotopic Mass>
255.961331

>  <SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C=CC=C1

>  <InChI>
InChI=1S/C12H7Cl3/c13-8-5-6-12(15)10(7-8)9-3-1-2-4-11(9)14/h1-7H

>  <InChIKey>
DCMURXAZTZQAFB-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
5.1368

>  <cLogS>
-5.91

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C=CC=C1

>  <MS_READY_InChI>
InChI=1S/C12H7Cl3/c13-8-5-6-12(15)10(7-8)9-3-1-2-4-11(9)14/h1-7H

>  <QSAR_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H7Cl3/c13-8-5-6-12(15)10(7-8)9-3-1-2-4-11(9)14/h1-7H

>  <DTXSID>
DTXSID6073491

>  <DTXCID>
DTXCID7039383

>  <CASRN>
37680-65-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.72E-12

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
9225.71

>  <BOILING_POINT_DEGC_TEST_PRED>
313.711

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.14E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.326

>  <DEVTOX_TEST_PRED>
0.286

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.12E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
145.886

>  <MELTING_POINT_DEGC_TEST_PRED>
81.232

>  <AMES_MUTAGENICITY_TEST_PRED>
0.284

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000396278

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
124.214

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.48E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000234423

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.91E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.12E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
16981.2

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
18.1849

>  <BOILING_POINT_DEGC_OPERA_PRED>
343.248

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000248754

>  <OPERA_KM_DAYS_OPERA_PRED>
74.3092

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.77712

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
25191

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.52432

>  <MELTING_POINT_DEGC_OPERA_PRED>
83.8857

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00102155

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.05E-06

$$$$
2,4',5-Trichlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.2499 0.0 0
M  V30 5 C -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C 0.0 2.2499 0.0 0
M  V30 9 C -2.598 2.25 0.0 0
M  V30 10 C -2.598 -2.2499 0.0 0
M  V30 11 C 0.0 3.7499 0.0 0
M  V30 12 C -2.598 3.75 0.0 0
M  V30 13 Cl -3.8971 -2.9999 0.0 0
M  V30 14 C -1.299 4.5 0.0 0
M  V30 15 Cl -1.299 6.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 14 15
M  V30 15 1 7 10
M  V30 16 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
221

>  <NAME>
2,4',5-Trichlorobiphenyl

>  <Molecular Formula>
C12H7Cl3

>  <Monoisotopic Mass>
255.961331

>  <SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C=CC(Cl)=C1

>  <InChI>
InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H

>  <InChIKey>
VAHKBZSAUKPEOV-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
5.1368

>  <cLogS>
-5.91

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C=CC(Cl)=C1

>  <MS_READY_InChI>
InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H

>  <QSAR_READY_SMILES>
ClC1=CC=C(C=C1)C1=C(Cl)C=CC(Cl)=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-7-10(14)5-6-12(11)15/h1-7H

>  <DTXSID>
DTXSID9073410

>  <DTXCID>
DTXCID9035333

>  <CASRN>
16606-02-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.77E-12

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
11324

>  <BOILING_POINT_DEGC_TEST_PRED>
316.309

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
9.06E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.357

>  <DEVTOX_TEST_PRED>
0.326

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
8.17E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
154.063

>  <MELTING_POINT_DEGC_TEST_PRED>
82.7

>  <AMES_MUTAGENICITY_TEST_PRED>
0.083

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00240991

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
125.94

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.09E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000103276

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.04E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.19E-12

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
13520.1

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
18.9079

>  <BOILING_POINT_DEGC_OPERA_PRED>
343.248

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000190146

>  <OPERA_KM_DAYS_OPERA_PRED>
81.5611

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.77712

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
48879.5

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.73881

>  <MELTING_POINT_DEGC_OPERA_PRED>
83.9558

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000167353

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
5.74E-07

$$$$
2,2',3,5'-Tetrachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C 0.0 -2.25 0.0 0
M  V30 5 Cl -1.299 1.5 0.0 0
M  V30 6 C -2.598 -0.7499 0.0 0
M  V30 7 C 1.299 -3.0 0.0 0
M  V30 8 C -1.299 -2.9999 0.0 0
M  V30 9 C -2.598 -2.2499 0.0 0
M  V30 10 C 1.299 -4.5 0.0 0
M  V30 11 C 2.598 -2.25 0.0 0
M  V30 12 Cl 0.0 -5.2499 0.0 0
M  V30 13 C 2.598 -5.25 0.0 0
M  V30 14 C 3.8971 -3.0 0.0 0
M  V30 15 C 3.8971 -4.5 0.0 0
M  V30 16 Cl 5.1961 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 13 15
M  V30 15 1 14 16
M  V30 16 1 8 9
M  V30 17 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
222

>  <NAME>
2,2',3,5'-Tetrachlorobiphenyl

>  <Molecular Formula>
C12H6Cl4

>  <Monoisotopic Mass>
289.922358

>  <SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=CC=C1

>  <InChI>
InChI=1S/C12H6Cl4/c13-7-4-5-10(14)9(6-7)8-2-1-3-11(15)12(8)16/h1-6H

>  <InChIKey>
ALDJIKXAHSDLLB-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
5.7428

>  <cLogS>
-6.646

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=CC=C1

>  <MS_READY_InChI>
InChI=1S/C12H6Cl4/c13-7-4-5-10(14)9(6-7)8-2-1-3-11(15)12(8)16/h1-6H

>  <QSAR_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H6Cl4/c13-7-4-5-10(14)9(6-7)8-2-1-3-11(15)12(8)16/h1-6H

>  <DTXSID>
DTXSID8038302

>  <DTXCID>
DTXCID6018302

>  <CASRN>
41464-39-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
8.07E-14

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
20230.2

>  <BOILING_POINT_DEGC_TEST_PRED>
328.007

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.21E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.412

>  <DEVTOX_TEST_PRED>
0.326

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.90E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
161.965

>  <MELTING_POINT_DEGC_TEST_PRED>
94.111

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.052

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00053827

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
122.58

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
7.64E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.55E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.39E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
8.01E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
64208.6

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.7567

>  <BOILING_POINT_DEGC_OPERA_PRED>
369.11

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000139576

>  <OPERA_KM_DAYS_OPERA_PRED>
218.12

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.40057

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
99563.6

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.91268

>  <MELTING_POINT_DEGC_OPERA_PRED>
107.052

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.89E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.71E-07

$$$$
2,3',4,4'-Tetrachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 C -0.866 -1.9999 0.0 0
M  V30 8 C -1.732 -1.4999 0.0 0
M  V30 9 C -0.866 -2.9999 0.0 0
M  V30 10 C -1.732 -3.4999 0.0 0
M  V30 11 C 0.0 -3.4999 0.0 0
M  V30 12 Cl -2.598 -2.9999 0.0 0
M  V30 13 C -1.732 -4.4999 0.0 0
M  V30 14 C 0.0 -4.4999 0.0 0
M  V30 15 C -0.866 -4.9999 0.0 0
M  V30 16 Cl -0.866 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 7 8
M  V30 17 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
223

>  <NAME>
2,3',4,4'-Tetrachlorobiphenyl

>  <Molecular Formula>
C12H6Cl4

>  <Monoisotopic Mass>
289.922358

>  <SMILES>
ClC1=CC(Cl)=C(C=C1)C1=CC(Cl)=C(Cl)C=C1

>  <InChI>
InChI=1S/C12H6Cl4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6H

>  <InChIKey>
RKLLTEAEZIJBAU-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
5.7428

>  <cLogS>
-6.646

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(Cl)=C(C=C1)C1=CC(Cl)=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C12H6Cl4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6H

>  <QSAR_READY_SMILES>
ClC1=CC(Cl)=C(C=C1)C1=CC(Cl)=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H6Cl4/c13-8-2-3-9(11(15)6-8)7-1-4-10(14)12(16)5-7/h1-6H

>  <DTXSID>
DTXSID3073472

>  <DTXCID>
DTXCID1038537

>  <CASRN>
32598-10-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.29E-15

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
19724.2

>  <BOILING_POINT_DEGC_TEST_PRED>
342.508

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.02E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.438

>  <DEVTOX_TEST_PRED>
0.399

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.81E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
162.209

>  <MELTING_POINT_DEGC_TEST_PRED>
95.845

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.08

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000939723

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
124.1

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
7.19E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.69E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.08E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
9.12E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
31072.4

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.8537

>  <BOILING_POINT_DEGC_OPERA_PRED>
369.557

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.000115333

>  <OPERA_KM_DAYS_OPERA_PRED>
119.571

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.71552

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
85052

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.10901

>  <MELTING_POINT_DEGC_OPERA_PRED>
96.465

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.53E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.33E-07

$$$$
2,2',3,4',5,5',6-Heptachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 C -1.732 -0.4999 0.0 0
M  V30 6 C -0.866 1.0 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C 0.0 1.4999 0.0 0
M  V30 12 C -1.732 1.5 0.0 0
M  V30 13 Cl -2.598 -1.9999 0.0 0
M  V30 14 Cl 0.866 0.9999 0.0 0
M  V30 15 C 0.0 2.4999 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -0.866 3.0 0.0 0
M  V30 18 Cl -2.598 3.0 0.0 0
M  V30 19 Cl -0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 8 10
M  V30 20 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
224

>  <NAME>
2,2',3,4',5,5',6-Heptachlorobiphenyl

>  <Molecular Formula>
C12H3Cl7

>  <Monoisotopic Mass>
391.805439

>  <SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

>  <InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H

>  <InChIKey>
UDMZPLROONOSEF-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
7.5608

>  <cLogS>
-8.854

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H

>  <QSAR_READY_SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H

>  <DTXSID>
DTXSID5052832

>  <DTXCID>
DTXCID7031375

>  <CASRN>
52663-68-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.92E-14

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
157036

>  <BOILING_POINT_DEGC_TEST_PRED>
427.054

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.58E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.754

>  <DEVTOX_TEST_PRED>
0.451

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.84E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
195.692

>  <MELTING_POINT_DEGC_TEST_PRED>
126.987

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.01

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
3.77E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
116.645

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.96E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.27E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.84E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.79E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
450051

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
20.1637

>  <BOILING_POINT_DEGC_OPERA_PRED>
424.376

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.29E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
282.23

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.94366

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
808391

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.00498

>  <MELTING_POINT_DEGC_OPERA_PRED>
97.0157

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.58E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.36E-09

$$$$
2,2',3,4,4',5',6-Heptachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 C -0.866 -1.9999 0.0 0
M  V30 8 C 0.866 -2.0 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 Cl -0.866 -2.9999 0.0 0
M  V30 12 C 0.866 -3.0 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 Cl 0.0 -3.4999 0.0 0
M  V30 15 C 1.732 -3.5 0.0 0
M  V30 16 C 2.598 -2.0 0.0 0
M  V30 17 C 2.598 -3.0 0.0 0
M  V30 18 Cl 3.4641 -1.5 0.0 0
M  V30 19 Cl 3.4641 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13 CFG=1
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 7 10
M  V30 20 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 BONDS=(1 7)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
225

>  <NAME>
2,2',3,4,4',5',6-Heptachlorobiphenyl

>  <Molecular Formula>
C12H3Cl7

>  <Monoisotopic Mass>
391.805439

>  <SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl

>  <InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H

>  <InChIKey>
KQBFUDNJKCZEDQ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
7.5608

>  <cLogS>
-8.854

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H

>  <QSAR_READY_SMILES>
ClC1=CC(Cl)=C(C=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-8(16)3-9(17)11(18)12(10)19/h1-3H

>  <DTXSID>
DTXSID7074163

>  <DTXCID>
DTXCID3041241

>  <CASRN>
52663-69-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.84E-14

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
172187

>  <BOILING_POINT_DEGC_TEST_PRED>
422.025

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.69E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.74

>  <DEVTOX_TEST_PRED>
0.455

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.01E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
195.932

>  <MELTING_POINT_DEGC_TEST_PRED>
123.101

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.012

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
9.33E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
112.237

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.96E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.85E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.09E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.79E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
449950

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
20.0572

>  <BOILING_POINT_DEGC_OPERA_PRED>
403.963

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.08E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
387.119

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.3577

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
715105

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.29797

>  <MELTING_POINT_DEGC_OPERA_PRED>
83.1265

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.91E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.19E-09

$$$$
2,2',3,3',4,4',5-Heptachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C -0.866 -2.9999 0.0 0
M  V30 12 C -1.732 -3.4999 0.0 0
M  V30 13 C 0.0 -3.4999 0.0 0
M  V30 14 Cl -2.598 -2.9999 0.0 0
M  V30 15 C -1.732 -4.4999 0.0 0
M  V30 16 C 0.0 -4.4999 0.0 0
M  V30 17 Cl -2.598 -4.9999 0.0 0
M  V30 18 C -0.866 -4.9999 0.0 0
M  V30 19 Cl -0.866 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 2 15 18
M  V30 18 1 18 19
M  V30 19 1 8 10
M  V30 20 1 16 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
226

>  <NAME>
2,2',3,3',4,4',5-Heptachlorobiphenyl

>  <Molecular Formula>
C12H3Cl7

>  <Monoisotopic Mass>
391.805439

>  <SMILES>
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1

>  <InChI>
InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H

>  <InChIKey>
RMPWIIKNWPVWNG-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
7.5608

>  <cLogS>
-8.854

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H

>  <QSAR_READY_SMILES>
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H3Cl7/c13-6-2-1-4(8(15)10(6)17)5-3-7(14)11(18)12(19)9(5)16/h1-3H

>  <DTXSID>
DTXSID2073481

>  <DTXCID>
DTXCID8038938

>  <CASRN>
35065-30-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.32E-14

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
119399

>  <BOILING_POINT_DEGC_TEST_PRED>
429.363

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.76E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.737

>  <DEVTOX_TEST_PRED>
0.444

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.98E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
196.517

>  <MELTING_POINT_DEGC_TEST_PRED>
125.014

>  <AMES_MUTAGENICITY_TEST_PRED>
0.002

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000032434

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
109.382

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.96E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.07E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.22E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.79E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
450723

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
20.2312

>  <BOILING_POINT_DEGC_OPERA_PRED>
404.08

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.04E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
292.534

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.4376

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
824186

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.69323

>  <MELTING_POINT_DEGC_OPERA_PRED>
128.252

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.34E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.44E-09

$$$$
2,2',3,4,5'-Pentachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 C -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C -2.598 1.0 0.0 0
M  V30 12 C -3.4641 -0.4999 0.0 0
M  V30 13 Cl -1.732 1.5 0.0 0
M  V30 14 C -3.4641 1.5 0.0 0
M  V30 15 C -4.3301 0.0 0.0 0
M  V30 16 C -4.3301 1.0 0.0 0
M  V30 17 Cl -5.1961 -0.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 14 16
M  V30 16 1 15 17
M  V30 17 1 8 10
M  V30 18 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
227

>  <NAME>
2,2',3,4,5'-Pentachlorobiphenyl

>  <Molecular Formula>
C12H5Cl5

>  <Monoisotopic Mass>
323.883385

>  <SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1

>  <InChI>
InChI=1S/C12H5Cl5/c13-6-1-3-9(14)8(5-6)7-2-4-10(15)12(17)11(7)16/h1-5H

>  <InChIKey>
OPKYDBFRKPQCBS-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.3488

>  <cLogS>
-7.382

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C12H5Cl5/c13-6-1-3-9(14)8(5-6)7-2-4-10(15)12(17)11(7)16/h1-5H

>  <QSAR_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H5Cl5/c13-6-1-3-9(14)8(5-6)7-2-4-10(15)12(17)11(7)16/h1-5H

>  <DTXSID>
DTXSID6073497

>  <DTXCID>
DTXCID5039484

>  <CASRN>
38380-02-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.58E-14

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
30831.9

>  <BOILING_POINT_DEGC_TEST_PRED>
375.475

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.92E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.518

>  <DEVTOX_TEST_PRED>
0.418

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.97E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
181.641

>  <MELTING_POINT_DEGC_TEST_PRED>
103.388

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.025

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000251189

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
120.432

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.89E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.06E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.51E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
5.84E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
240229

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.531

>  <BOILING_POINT_DEGC_OPERA_PRED>
366.023

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
7.40E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
209.62

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.2372

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
72707.2

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.80494

>  <MELTING_POINT_DEGC_OPERA_PRED>
101.413

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.68E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.51E-08

$$$$
2,3,3',4',6-Pentachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 C -1.732 -0.4999 0.0 0
M  V30 6 C -0.866 1.0 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C 0.0 1.4999 0.0 0
M  V30 12 C -1.732 1.5 0.0 0
M  V30 13 C 0.0 2.4999 0.0 0
M  V30 14 C -1.732 2.5 0.0 0
M  V30 15 Cl 0.866 2.9999 0.0 0
M  V30 16 C -0.866 3.0 0.0 0
M  V30 17 Cl -0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 16 17
M  V30 17 1 8 10
M  V30 18 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
228

>  <NAME>
2,3,3',4',6-Pentachlorobiphenyl

>  <Molecular Formula>
C12H5Cl5

>  <Monoisotopic Mass>
323.883385

>  <SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C=C1

>  <InChI>
InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H

>  <InChIKey>
ARXHIJMGSIYYRZ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.3488

>  <cLogS>
-7.382

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H

>  <QSAR_READY_SMILES>
ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H5Cl5/c13-7-2-1-6(5-10(7)16)11-8(14)3-4-9(15)12(11)17/h1-5H

>  <DTXSID>
DTXSID3038307

>  <DTXCID>
DTXCID1018307

>  <CASRN>
38380-03-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.75E-15

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
31477.5

>  <BOILING_POINT_DEGC_TEST_PRED>
376.816

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.93E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.518

>  <DEVTOX_TEST_PRED>
0.438

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.24E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
180.816

>  <MELTING_POINT_DEGC_TEST_PRED>
102.836

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.028

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000246037

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
120.36

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.85E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
9.38E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.98E-08

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.00E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
184501

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
17.0687

>  <BOILING_POINT_DEGC_OPERA_PRED>
366.023

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
7.59E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
416.918

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.2372

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
163155

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.23004

>  <MELTING_POINT_DEGC_OPERA_PRED>
102.385

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
8.69E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.33E-08

$$$$
2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 Cl -0.866 -2.9999 0.0 0
M  V30 12 C -2.598 -1.9999 0.0 0
M  V30 13 C -3.4641 -1.4999 0.0 0
M  V30 14 C -2.598 -2.9999 0.0 0
M  V30 15 Cl -3.4641 -0.4999 0.0 0
M  V30 16 C -4.3301 -1.9999 0.0 0
M  V30 17 C -3.4641 -3.4999 0.0 0
M  V30 18 Cl -5.1961 -1.4999 0.0 0
M  V30 19 C -4.3301 -2.9999 0.0 0
M  V30 20 Cl -3.4641 -4.4999 0.0 0
M  V30 21 Cl -5.1961 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 16 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 19 21
M  V30 21 1 8 10
M  V30 22 1 17 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
229

>  <NAME>
2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl

>  <Molecular Formula>
C12HCl9

>  <Monoisotopic Mass>
459.727493

>  <SMILES>
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <InChI>
InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H

>  <InChIKey>
JFIMDKGRGPNPRQ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
8.7728

>  <cLogS>
-10.326

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H

>  <QSAR_READY_SMILES>
ClC1=CC(=C(Cl)C(Cl)=C1Cl)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12HCl9/c13-3-1-2(5(14)9(18)6(3)15)4-7(16)10(19)12(21)11(20)8(4)17/h1H

>  <DTXSID>
DTXSID50865989

>  <DTXCID>
DTXCID70814333

>  <CASRN>
40186-72-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.11E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
416869

>  <BOILING_POINT_DEGC_TEST_PRED>
475.02

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.84E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.97

>  <DEVTOX_TEST_PRED>
0.441

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.59E-10

>  <FLASH_POINT_DEGC_TEST_PRED>
212.226

>  <MELTING_POINT_DEGC_TEST_PRED>
162.794

>  <AMES_MUTAGENICITY_TEST_PRED>
0.016

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
4.06E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
104.92

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
8.11E-08

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.14E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
6.25E-11

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.20E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
179131

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
67.9633

>  <BOILING_POINT_DEGC_OPERA_PRED>
455.921

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.09E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
478.707

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7496

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
925986

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
8.91389

>  <MELTING_POINT_DEGC_OPERA_PRED>
221.845

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.29E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.60E-11

$$$$
2,2',3,5,5',6-Hexachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 C -1.732 -0.4999 0.0 0
M  V30 6 C -0.866 1.0 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C 0.0 1.4999 0.0 0
M  V30 12 C -1.732 1.5 0.0 0
M  V30 13 Cl -2.598 -1.9999 0.0 0
M  V30 14 Cl 0.866 0.9999 0.0 0
M  V30 15 C 0.0 2.4999 0.0 0
M  V30 16 C -1.732 2.5 0.0 0
M  V30 17 C -0.866 3.0 0.0 0
M  V30 18 Cl -2.598 3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 2 5 10
M  V30 10 2 6 11
M  V30 11 1 6 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 8 10
M  V30 19 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
230

>  <NAME>
2,2',3,5,5',6-Hexachlorobiphenyl

>  <Molecular Formula>
C12H4Cl6

>  <Monoisotopic Mass>
357.844412

>  <SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

>  <InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-7(14)6(3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <InChIKey>
UHCLFIWDCYOTOL-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.9548

>  <cLogS>
-8.118

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-7(14)6(3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <QSAR_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-7(14)6(3-5)10-11(17)8(15)4-9(16)12(10)18/h1-4H

>  <DTXSID>
DTXSID2074160

>  <DTXCID>
DTXCID4041236

>  <CASRN>
52663-63-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.39E-14

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
85310

>  <BOILING_POINT_DEGC_TEST_PRED>
388.712

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.69E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.604

>  <DEVTOX_TEST_PRED>
0.4

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.37E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
181.938

>  <MELTING_POINT_DEGC_TEST_PRED>
118.863

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.009

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00010666

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
116.968

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.58E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.59E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
9.42E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.59E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
346347

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.9546

>  <BOILING_POINT_DEGC_OPERA_PRED>
359.026

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.83E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
205.318

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.73319

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1415440

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.85752

>  <MELTING_POINT_DEGC_OPERA_PRED>
87.1109

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.30E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.09E-08

$$$$
2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 -1.9999 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 C 2.598 -1.9999 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 Cl 2.598 -3.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 -1.9999 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 Cl 2.598 1.0 0.0 0
M  V30 13 Cl 4.3301 0.0 0.0 0
M  V30 14 C 4.3301 -3.0 0.0 0
M  V30 15 C 5.1961 -1.4999 0.0 0
M  V30 16 Cl 3.4641 -3.5 0.0 0
M  V30 17 C 5.1961 -3.4999 0.0 0
M  V30 18 C 6.0621 -1.9999 0.0 0
M  V30 19 C 6.0621 -2.9999 0.0 0
M  V30 20 Cl 6.9282 -1.4999 0.0 0
M  V30 21 Cl 6.9282 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 8 9
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
231

>  <NAME>
2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl

>  <Molecular Formula>
C13H5OCl7

>  <Monoisotopic Mass>
421.816004

>  <SMILES>
COC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl

>  <InChI>
InChI=1S/C13H5Cl7O/c1-21-13-11(19)9(17)8(10(18)12(13)20)4-2-6(15)7(16)3-5(4)14/h2-3H,1H3

>  <InChIKey>
KMYYWRRSXKVAQO-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
7.4908

>  <cLogS>
-8.872

>  <Druglikeness>
-1.779

>  <NP-class probability>
0.3

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl

>  <MS_READY_InChI>
InChI=1S/C13H5Cl7O/c1-21-13-11(19)9(17)8(10(18)12(13)20)4-2-6(15)7(16)3-5(4)14/h2-3H,1H3

>  <QSAR_READY_SMILES>
COC1=C(Cl)C(Cl)=C(C(Cl)=C1Cl)C1=CC(Cl)=C(Cl)C=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C13H5Cl7O/c1-21-13-11(19)9(17)8(10(18)12(13)20)4-2-6(15)7(16)3-5(4)14/h2-3H,1H3

>  <DTXSID>
DTXSID00700715

>  <DTXCID>
DTXCID30651463

>  <CASRN>
169295-23-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.01E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
36643.8

>  <BOILING_POINT_DEGC_TEST_PRED>
460.547

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.74E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.721

>  <DEVTOX_TEST_PRED>
0.775

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
8.69E-09

>  <FLASH_POINT_DEGC_TEST_PRED>
212.871

>  <MELTING_POINT_DEGC_TEST_PRED>
137.281

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.047

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00012735

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
116.835

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.04E-08

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.05E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.81E-10

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
7.16E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
9013.33

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.45431

>  <BOILING_POINT_DEGC_OPERA_PRED>
443.816

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
0.001122

>  <OPERA_KM_DAYS_OPERA_PRED>
284.479

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.5588

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1304860

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.16707

>  <MELTING_POINT_DEGC_OPERA_PRED>
222.07

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.80E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.25E-11

$$$$
2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 5.1961 2.4999 0.0 0
M  V30 2 C 5.1961 1.4999 0.0 0
M  V30 3 C 4.3301 0.9999 0.0 0
M  V30 4 C 6.0621 1.0 0.0 0
M  V30 5 Cl 3.4641 1.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 Cl 6.9282 1.4999 0.0 0
M  V30 8 C 6.0621 0.0 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 3.4641 -1.4999 0.0 0
M  V30 13 Cl 2.598 1.0 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 C 2.598 -2.0 0.0 0
M  V30 16 O 0.866 0.0 0.0 0
M  V30 17 C 1.732 -1.5 0.0 0
M  V30 18 Cl 2.598 -3.0 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 Cl 0.866 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 1 14 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 8 10
M  V30 21 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
232

>  <NAME>
2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl

>  <Molecular Formula>
C13H6OCl6

>  <Monoisotopic Mass>
387.854977

>  <SMILES>
COC1=C(C(=CC(=C1Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl

>  <InChI>
InChI=1S/C13H6Cl6O/c1-20-13-10(17)6(4-8(15)12(13)19)5-2-3-7(14)11(18)9(5)16/h2-4H,1H3

>  <InChIKey>
TXGGVMUGQFGMGI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.8848

>  <cLogS>
-8.136

>  <Druglikeness>
-1.779

>  <NP-class probability>
0.3

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 -1.9999 0.0 0
M  V30 2 C 1.732 -1.4999 0.0 0
M  V30 3 C 2.598 -1.9999 0.0 0
M  V30 4 C 1.732 -0.5 0.0 0
M  V30 5 Cl 2.598 -3.0 0.0 0
M  V30 6 C 3.4641 -1.4999 0.0 0
M  V30 7 O 0.866 0.0 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 Cl 2.598 1.0 0.0 0
M  V30 13 C 4.3301 -3.0 0.0 0
M  V30 14 C 5.1961 -1.4999 0.0 0
M  V30 15 Cl 3.4641 -3.5 0.0 0
M  V30 16 C 5.1961 -3.4999 0.0 0
M  V30 17 C 6.0621 -1.9999 0.0 0
M  V30 18 C 6.0621 -2.9999 0.0 0
M  V30 19 Cl 6.9282 -1.4999 0.0 0
M  V30 20 Cl 6.9282 -3.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 8 10
M  V30 21 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
233

>  <NAME>
2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl

>  <Molecular Formula>
C13H6OCl6

>  <Monoisotopic Mass>
387.854977

>  <SMILES>
COC1=C(C=C(C(=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl

>  <InChI>
InChI=1S/C13H6Cl6O/c1-20-13-10(17)3-6(11(18)12(13)19)5-2-8(15)9(16)4-7(5)14/h2-4H,1H3

>  <InChIKey>
AMJYFQPBRAAINT-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.8848

>  <cLogS>
-8.136

>  <Druglikeness>
-1.779

>  <NP-class probability>
0.3

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
2,2',3,4,5,5'-Hexachlorobiphenyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.0 0.0 0
M  V30 2 C 0.0 -0.5 0.0 0
M  V30 3 C -0.866 0.0 0.0 0
M  V30 4 C 0.0 -1.4999 0.0 0
M  V30 5 Cl -0.866 1.0 0.0 0
M  V30 6 C -1.732 -0.4999 0.0 0
M  V30 7 Cl 0.866 -2.0 0.0 0
M  V30 8 C -0.866 -1.9999 0.0 0
M  V30 9 Cl -2.598 0.0 0.0 0
M  V30 10 C -1.732 -1.4999 0.0 0
M  V30 11 C -0.866 -2.9999 0.0 0
M  V30 12 C -1.732 -3.4999 0.0 0
M  V30 13 C 0.0 -3.4999 0.0 0
M  V30 14 Cl -2.598 -2.9999 0.0 0
M  V30 15 C -1.732 -4.4999 0.0 0
M  V30 16 C 0.0 -4.4999 0.0 0
M  V30 17 C -0.866 -4.9999 0.0 0
M  V30 18 Cl 0.866 -5.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 8 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 16 18
M  V30 18 1 8 10
M  V30 19 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
234

>  <NAME>
2,2',3,4,5,5'-Hexachlorobiphenyl

>  <Molecular Formula>
C12H4Cl6

>  <Monoisotopic Mass>
357.844412

>  <SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

>  <InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <InChIKey>
UCLKLGIYGBLTSM-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Chlorinated biphenyls

>  <Parent Level 2>
Polychlorinated biphenyls

>  <Parent Level 3>


>  <cLogP>
6.9548

>  <cLogS>
-8.118

>  <Druglikeness>
-1.9661

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

>  <MS_READY_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <QSAR_READY_SMILES>
ClC1=CC(=C(Cl)C=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H4Cl6/c13-5-1-2-8(14)6(3-5)7-4-9(15)11(17)12(18)10(7)16/h1-4H

>  <DTXSID>
DTXSID6074174

>  <DTXCID>
DTXCID5041271

>  <CASRN>
52712-04-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.69E-12

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
86696.2

>  <BOILING_POINT_DEGC_TEST_PRED>
396.788

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
9.75E-09

>  <DENSITY_G/CM^3_TEST_PRED>
1.605

>  <DEVTOX_TEST_PRED>
0.455

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.33E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
186.53

>  <MELTING_POINT_DEGC_TEST_PRED>
113.195

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.017

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
7.43E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
120.291

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.47E-07

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.54E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.53E-09

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.59E-13

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
372920

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.9642

>  <BOILING_POINT_DEGC_OPERA_PRED>
359.141

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.33E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
225.959

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.7986

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
798959

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
7.19492

>  <MELTING_POINT_DEGC_OPERA_PRED>
91.5213

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.39E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.66E-08

$$$$
Praziquantel
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -3.0 0.0 0
M  V30 2 C 2.598 -1.9999 0.0 0
M  V30 3 N 3.4641 -1.5 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 6 C 4.3301 -2.0 0.0 0
M  V30 7 N 1.732 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 5.1961 -1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 4.3301 0.9999 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 6.0621 0.0 0.0 0
M  V30 17 C 5.1961 1.4999 0.0 0
M  V30 18 C -0.866 0.0 0.0 0
M  V30 19 C 0.0 -1.4999 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C -1.732 -0.4999 0.0 0
M  V30 22 C -0.866 -1.9999 0.0 0
M  V30 23 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 21 23
M  V30 23 1 7 9
M  V30 24 1 10 12
M  V30 25 1 17 20
M  V30 26 1 22 23
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
235

>  <NAME>
Praziquantel

>  <Molecular Formula>
C19H24N2O2

>  <Monoisotopic Mass>
312.183778

>  <SMILES>
O=C(C1CCCCC1)N1CC2N(CCC3=C2C=CC=C3)C(=O)C1

>  <InChI>
InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m0/s1

>  <InChIKey>
FSVJFNAIGNNGKK-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Tetrahydroisoquinolines

>  <Subclass>


>  <Parent Level 1>
Tetrahydroisoquinolines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.5396

>  <cLogS>
-2.409

>  <Druglikeness>
-0.071538

>  <NP-class probability>
0.13

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
O=C(C1CCCCC1)N1CC2N(CCC3=C2C=CC=C3)C(=O)C1

>  <MS_READY_InChI>
InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m0/s1

>  <QSAR_READY_SMILES>
O=C(C1CCCCC1)N1CC2N(CCC3=C2C=CC=C3)C(=O)C1

>  <QSAR_READY_InChI>
InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m0/s1

>  <DTXSID>
DTXSID9021182

>  <DTXCID>
DTXCID501182

>  <CASRN>
55268-74-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.86E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
25.527

>  <BOILING_POINT_DEGC_TEST_PRED>
368.757

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.97E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.167

>  <DEVTOX_TEST_PRED>
0.93

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.53E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
246.113

>  <MELTING_POINT_DEGC_TEST_PRED>
154.884

>  <AMES_MUTAGENICITY_TEST_PRED>
0.505

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00171396

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
8.22E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.01E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00219786

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.30E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
7.56114

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
7.649

>  <BOILING_POINT_DEGC_OPERA_PRED>
359.663

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
7.08E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.934891

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.5237

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
834.52

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.74185

>  <MELTING_POINT_DEGC_OPERA_PRED>
136.001

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
9.99E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00127889

$$$$
Mexacarbate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 N 0.866 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 C 4.3301 -3.0 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 N 6.0621 -2.0 0.0 0
M  V30 15 C 6.0621 -3.0 0.0 0
M  V30 16 C 6.9282 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
236

>  <NAME>
Mexacarbate

>  <Molecular Formula>
C12H18N2O2

>  <Monoisotopic Mass>
222.136828

>  <SMILES>
CNC(=O)OC1=CC(C)=C(N(C)C)C(C)=C1

>  <InChI>
InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)

>  <InChIKey>
YNEVBPNZHBAYOA-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenyl methylcarbamates

>  <Parent Level 1>
Phenyl methylcarbamates

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.9595

>  <cLogS>
-2.819

>  <Druglikeness>
-2.3072

>  <NP-class probability>
0.14

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)OC1=CC(C)=C(N(C)C)C(C)=C1

>  <MS_READY_InChI>
InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)

>  <QSAR_READY_SMILES>
CNC(=O)OC1=CC(C)=C(N(C)C)C(C)=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H18N2O2/c1-8-6-10(16-12(15)13-3)7-9(2)11(8)14(4)5/h6-7H,1-5H3,(H,13,15)

>  <DTXSID>
DTXSID7020893

>  <DTXCID>
DTXCID50893

>  <CASRN>
315-18-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
10

>  <BOILING_POINT_DEGC_TEST_PRED>
319.403

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.57E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.043

>  <DEVTOX_TEST_PRED>
0.794

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.63E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
152.115

>  <MELTING_POINT_DEGC_TEST_PRED>
83.083

>  <AMES_MUTAGENICITY_TEST_PRED>
0.558

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000234963

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
26.1818

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.67E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00140605

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.45E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
26.2914

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.13115

>  <BOILING_POINT_DEGC_OPERA_PRED>
284.79

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.06E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.257589

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.44806

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
301.049

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.55884

>  <MELTING_POINT_DEGC_OPERA_PRED>
85.0654

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
8.90E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000450842

$$$$
Aminocarb
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 N 0.866 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 C 4.3301 -3.0 0.0 0
M  V30 13 N 6.0621 -2.0 0.0 0
M  V30 14 C 6.0621 -3.0 0.0 0
M  V30 15 C 6.9282 -1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
237

>  <NAME>
Aminocarb

>  <Molecular Formula>
C11H16N2O2

>  <Monoisotopic Mass>
208.121178

>  <SMILES>
CNC(=O)OC1=CC(C)=C(C=C1)N(C)C

>  <InChI>
InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)

>  <InChIKey>
IMIDOCRTMDIQIJ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenoxy compounds

>  <Parent Level 1>
Phenoxy compounds

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.6156

>  <cLogS>
-2.475

>  <Druglikeness>
-2.3072

>  <NP-class probability>
0.14

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)OC1=CC(C)=C(C=C1)N(C)C

>  <MS_READY_InChI>
InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)

>  <QSAR_READY_SMILES>
CNC(=O)OC1=CC(C)=C(C=C1)N(C)C

>  <QSAR_READY_InChI>
InChI=1S/C11H16N2O2/c1-8-7-9(15-11(14)12-2)5-6-10(8)13(3)4/h5-7H,1-4H3,(H,12,14)

>  <DTXSID>
DTXSID7022172

>  <DTXCID>
DTXCID302172

>  <CASRN>
2032-59-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
7.04693

>  <BOILING_POINT_DEGC_TEST_PRED>
309.916

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.62E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.06

>  <DEVTOX_TEST_PRED>
0.773

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.05E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
149.141

>  <MELTING_POINT_DEGC_TEST_PRED>
78.565

>  <AMES_MUTAGENICITY_TEST_PRED>
0.651

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000260016

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
18.8365

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.63E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00326588

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.46E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
15.901

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.63697

>  <BOILING_POINT_DEGC_OPERA_PRED>
284.998

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.28E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.247212

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.62945

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
100.133

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.9013

>  <MELTING_POINT_DEGC_OPERA_PRED>
93.5005

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.61E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00436202

$$$$
Isocarbophos
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.647 2.799 0.0 0
M  V30 2 P 3.8971 1.5 0.0 0 CFG=2
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 O 2.598 2.25 0.0 0
M  V30 5 N 5.397 1.4999 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 2.598 3.75 0.0 0
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 C 6.4952 0.0 0.0 0
M  V30 10 C 3.8971 -3.0 0.0 0
M  V30 11 C 6.4952 -3.0 0.0 0
M  V30 12 C 7.7942 -0.75 0.0 0
M  V30 13 O 3.8971 -4.5 0.0 0
M  V30 14 O 2.598 -2.25 0.0 0
M  V30 15 C 7.7942 -2.25 0.0 0
M  V30 16 C 1.299 -3.0 0.0 0
M  V30 17 C 1.299 -4.5 0.0 0
M  V30 18 C 0.0 -2.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5 CFG=1
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 2 11 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 16 18
M  V30 18 1 12 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
238

>  <NAME>
Isocarbophos

>  <Molecular Formula>
C11H16NO4PS

>  <Monoisotopic Mass>
289.053766

>  <SMILES>
COP(N)(=S)OC1=C(C=CC=C1)C(=O)OC(C)C

>  <InChI>
InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)/t17-/m0/s1

>  <InChIKey>
YFVOXLJXJBQDEF-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzoic acids and derivatives

>  <Parent Level 1>
Benzoic acid esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.9602

>  <cLogS>
-4.715

>  <Druglikeness>
-8.9175

>  <NP-class probability>
0.27

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COP(N)(=S)OC1=C(C=CC=C1)C(=O)OC(C)C

>  <MS_READY_InChI>
InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)/t17-/m0/s1

>  <QSAR_READY_SMILES>
COP(N)(=S)OC1=C(C=CC=C1)C(=O)OC(C)C

>  <QSAR_READY_InChI>
InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)/t17-/m0/s1

>  <DTXSID>
DTXSID7042063

>  <DTXCID>
DTXCID5022063

>  <CASRN>
24353-61-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.14E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.19E-07

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
0.663

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000180717

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.72E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3.16575

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.33777

>  <BOILING_POINT_DEGC_OPERA_PRED>
333.419

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.58E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.297835

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.5062

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
167.954

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.69977

>  <MELTING_POINT_DEGC_OPERA_PRED>
79.1184

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.55E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000239789

$$$$
Acephate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 -0.5 0.0 0
M  V30 2 P 2.598 0.0 0.0 0 CFG=2
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 O 2.598 -1.0 0.0 0
M  V30 5 O 2.598 1.0 0.0 0
M  V30 6 N 1.732 -0.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 O 0.866 1.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1 CFG=1
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 2)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
239

>  <NAME>
Acephate

>  <Molecular Formula>
C4H10NO3PS

>  <Monoisotopic Mass>
183.011901

>  <SMILES>
COP(=O)(NC(C)=O)SC

>  <InChI>
InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)/t9-/m1/s1

>  <InChIKey>
YASYVMFAVPKPKE-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organophosphorus compounds

>  <Class>
Organothiophosphorus compounds

>  <Subclass>


>  <Parent Level 1>
Organothiophosphorus compounds

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
-0.0781

>  <cLogS>
-0.65

>  <Druglikeness>
-9.5688

>  <NP-class probability>
0.36

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COP(=O)(NC(C)=O)SC

>  <MS_READY_InChI>
InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)/t9-/m1/s1

>  <QSAR_READY_SMILES>
COP(=O)(NC(C)=O)SC

>  <QSAR_READY_InChI>
InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)/t9-/m1/s1

>  <DTXSID>
DTXSID8023846

>  <DTXCID>
DTXCID503846

>  <CASRN>
30560-19-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.90E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.10E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.207

>  <DEVTOX_TEST_PRED>
0.743

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
133.808

>  <MELTING_POINT_DEGC_TEST_PRED>
48.542

>  <AMES_MUTAGENICITY_TEST_PRED>
0.202

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00199986

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.408319

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.13E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1.22245

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.55577

>  <BOILING_POINT_DEGC_OPERA_PRED>
286.783

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.94E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.108103

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.72198

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2.01033

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-0.848194

>  <MELTING_POINT_DEGC_OPERA_PRED>
87.9791

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.71E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.38636

$$$$
Carbaryl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.25 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C 6.4951 -3.0 0.0 0
M  V30 10 C 3.8971 -2.9999 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 C 7.7942 -2.25 0.0 0
M  V30 13 C 6.4951 -4.5 0.0 0
M  V30 14 C 3.8971 -4.5 0.0 0
M  V30 15 C 5.1961 -5.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 2 5 8
M  V30 8 1 7 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 2 11 12
M  V30 16 2 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
240

>  <NAME>
Carbaryl

>  <Molecular Formula>
C12H11NO2

>  <Monoisotopic Mass>
201.078979

>  <SMILES>
CNC(=O)OC1=C2C=CC=CC2=CC=C1

>  <InChI>
InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)

>  <InChIKey>
CVXBEEMKQHEXEN-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Naphthalenes

>  <Subclass>


>  <Parent Level 1>
Naphthalenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.5697

>  <cLogS>
-3.701

>  <Druglikeness>
-3.09

>  <NP-class probability>
0.34

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)OC1=C2C=CC=CC2=CC=C1

>  <MS_READY_InChI>
InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)

>  <QSAR_READY_SMILES>
CNC(=O)OC1=C2C=CC=CC2=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)

>  <DTXSID>
DTXSID9020247

>  <DTXCID>
DTXCID10247

>  <CASRN>
63-25-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.28E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
4.69894

>  <BOILING_POINT_DEGC_TEST_PRED>
311.019

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.34E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.131

>  <DEVTOX_TEST_PRED>
0.784

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.25E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
148.896

>  <MELTING_POINT_DEGC_TEST_PRED>
106.447

>  <AMES_MUTAGENICITY_TEST_PRED>
0.655

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00146893

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000118304

>  <VISCOSITY_CP_CP_TEST_PRED>
29.4442

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.62E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000414954

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.41E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8.88763

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.53203

>  <BOILING_POINT_DEGC_OPERA_PRED>
314.943

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.38E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0661502

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.12776

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
250.472

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.35802

>  <MELTING_POINT_DEGC_OPERA_PRED>
144.908

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.36E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00031257

$$$$
Mevinphos
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 5.1961 -0.5 0.0 0
M  V30 2 O 6.0621 -1.0 0.0 0
M  V30 3 O 4.3301 0.0 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 5.1961 -1.4999 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 3.4641 -1.5 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 O 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
241

>  <NAME>
Mevinphos

>  <Molecular Formula>
C7H13O6P

>  <Monoisotopic Mass>
224.044977

>  <SMILES>
COC(=O)\C=C(/C)OP(=O)(OC)OC

>  <InChI>
InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3

>  <InChIKey>
GEPDYQSQVLXLEU-AATRIKPKSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Fatty acid esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
0.2543

>  <cLogS>
-0.36

>  <Druglikeness>
-30.09

>  <NP-class probability>
0.48

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC(=O)C=C(C)OP(=O)(OC)OC

>  <MS_READY_InChI>
InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3

>  <QSAR_READY_SMILES>
COC(=O)C=C(C)OP(=O)(OC)OC

>  <QSAR_READY_InChI>
InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3

>  <DTXSID>
DTXSID0058358

>  <DTXCID>
DTXCID0012683

>  <CASRN>
298-01-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.30E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
261.382

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.81E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.206

>  <DEVTOX_TEST_PRED>
0.71

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.00021727

>  <FLASH_POINT_DEGC_TEST_PRED>
128.754

>  <MELTING_POINT_DEGC_TEST_PRED>
-3.108

>  <AMES_MUTAGENICITY_TEST_PRED>
0.408

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
3.55E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
33.463

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.00211836

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000968278

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.179473

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.77E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
0.957636

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.13852

>  <BOILING_POINT_DEGC_OPERA_PRED>
251.137

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.29E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.30501

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
6.68338

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
8.05956

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
0.129756

>  <MELTING_POINT_DEGC_OPERA_PRED>
17.3728

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00012583

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.17499

$$$$
Dicrotophos
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 5.1961 -0.5 0.0 0
M  V30 2 O 6.0621 -1.0 0.0 0
M  V30 3 O 4.3301 0.0 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 5.1961 -1.4999 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 3.4641 -1.5 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 N 0.866 0.0 0.0 0
M  V30 14 C 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
242

>  <NAME>
Dicrotophos

>  <Molecular Formula>
C8H16NO5P

>  <Monoisotopic Mass>
237.076611

>  <SMILES>
COP(=O)(OC)O\C(C)=C\C(=O)N(C)C

>  <InChI>
InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3

>  <InChIKey>
VEENJGZXVHKXNB-VOTSOKGWSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Alkyl phosphates

>  <Parent Level 2>
Dialkyl phosphates

>  <Parent Level 3>


>  <cLogP>
0.0466

>  <cLogS>
0.138

>  <Druglikeness>
-22.572

>  <NP-class probability>
0.5

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COP(=O)(OC)OC(C)=CC(=O)N(C)C

>  <MS_READY_InChI>
InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3

>  <QSAR_READY_SMILES>
COP(=O)(OC)OC(C)=CC(=O)N(C)C

>  <QSAR_READY_InChI>
InChI=1S/C8H16NO5P/c1-7(6-8(10)9(2)3)14-15(11,12-4)13-5/h6H,1-5H3

>  <DTXSID>
DTXSID9023914

>  <DTXCID>
DTXCID003914

>  <CASRN>
141-66-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.10E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
1.64437

>  <BOILING_POINT_DEGC_TEST_PRED>
299.282

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.51E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.149

>  <DEVTOX_TEST_PRED>
0.694

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000576766

>  <FLASH_POINT_DEGC_TEST_PRED>
140.784

>  <MELTING_POINT_DEGC_TEST_PRED>
1.814

>  <AMES_MUTAGENICITY_TEST_PRED>
0.421

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
3.00E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
156.061

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.0047863

>  <VISCOSITY_CP_CP_TEST_PRED>
10.7895

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000208449

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.0542001

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.78E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
0.922621

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.13853

>  <BOILING_POINT_DEGC_OPERA_PRED>
309.891

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.04E-11

>  <OPERA_KM_DAYS_OPERA_PRED>
0.310396

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.37958

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
45.6565

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
0.000299434

>  <MELTING_POINT_DEGC_OPERA_PRED>
-16.0635

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00015999

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.20595

$$$$
Monocrotophos
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 P 5.1961 -0.5 0.0 0
M  V30 2 O 6.0621 -1.0 0.0 0
M  V30 3 O 4.3301 0.0 0.0 0
M  V30 4 O 6.0621 0.0 0.0 0
M  V30 5 O 5.1961 -1.4999 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 4.3301 -1.9999 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 3.4641 -1.5 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 N 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
243

>  <NAME>
Monocrotophos

>  <Molecular Formula>
C7H14NO5P

>  <Monoisotopic Mass>
223.060961

>  <SMILES>
CNC(=O)\C=C(/C)OP(=O)(OC)OC

>  <InChI>
InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)

>  <InChIKey>
KRTSDMXIXPKRQR-AATRIKPKSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic phosphoric acids and derivatives

>  <Subclass>
Phosphate esters

>  <Parent Level 1>
Alkyl phosphates

>  <Parent Level 2>
Dialkyl phosphates

>  <Parent Level 3>


>  <cLogP>
-0.2199

>  <cLogS>
-0.224

>  <Druglikeness>
-23.492

>  <NP-class probability>
0.53

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
[H]C(C(=O)NC)=C(C)OP(=O)(OC)OC

>  <MS_READY_InChI>
InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)

>  <QSAR_READY_SMILES>
[H]C(C(=O)NC)=C(C)OP(=O)(OC)OC

>  <QSAR_READY_InChI>
InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)

>  <DTXSID>
DTXSID9034816

>  <DTXCID>
DTXCID7014816

>  <CASRN>
6923-22-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.80E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
1.11686

>  <BOILING_POINT_DEGC_TEST_PRED>
295.471

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.91E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.184

>  <DEVTOX_TEST_PRED>
0.746

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000521195

>  <FLASH_POINT_DEGC_TEST_PRED>
137.795

>  <MELTING_POINT_DEGC_TEST_PRED>
5.614

>  <AMES_MUTAGENICITY_TEST_PRED>
0.564

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
4.20E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
156.133

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.00498884

>  <VISCOSITY_CP_CP_TEST_PRED>
13.4896

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.73E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.384592

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.77E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
0.922318

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.13837

>  <BOILING_POINT_DEGC_OPERA_PRED>
301.778

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.28E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.252442

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.5795

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1.00779

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-0.199428

>  <MELTING_POINT_DEGC_OPERA_PRED>
54.9799

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.19E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.17057

$$$$
Dimethoate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 12 11 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3301 -0.9999 0.0 0
M  V30 2 P 4.3301 0.0 0.0 0
M  V30 3 S 3.4641 -0.5 0.0 0
M  V30 4 O 5.1961 -0.5 0.0 0
M  V30 5 O 4.3301 0.9999 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 5.1961 1.4999 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 O 1.732 -1.5 0.0 0
M  V30 11 N 0.866 0.0 0.0 0
M  V30 12 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
244

>  <NAME>
Dimethoate

>  <Molecular Formula>
C5H12NO3PS2

>  <Monoisotopic Mass>
228.999621

>  <SMILES>
CNC(=O)CSP(=S)(OC)OC

>  <InChI>
InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)

>  <InChIKey>
MCWXGJITAZMZEV-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic dithiophosphoric acids and derivatives

>  <Subclass>
Dithiophosphate O-esters

>  <Parent Level 1>
Dithiophosphate O-esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
0.7321

>  <cLogS>
-1.726

>  <Druglikeness>
-0.64991

>  <NP-class probability>
0.49

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)CSP(=S)(OC)OC

>  <MS_READY_InChI>
InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)

>  <QSAR_READY_SMILES>
CNC(=O)CSP(=S)(OC)OC

>  <QSAR_READY_InChI>
InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7)

>  <DTXSID>
DTXSID7020479

>  <DTXCID>
DTXCID50479

>  <CASRN>
60-51-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.25E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
3.70681

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.82E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.255

>  <DEVTOX_TEST_PRED>
0.724

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.54E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
136.293

>  <MELTING_POINT_DEGC_TEST_PRED>
32.048

>  <AMES_MUTAGENICITY_TEST_PRED>
0.366

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000465586

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.48E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.0171002

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.43E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1.58793

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
82.443

>  <BOILING_POINT_DEGC_OPERA_PRED>
308.682

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.06E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0977548

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.91783

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
15.8484

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
0.780537

>  <MELTING_POINT_DEGC_OPERA_PRED>
51.9376

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.87E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.139206

$$$$
Dimethomorph
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 -1.9999 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 C 4.3301 -1.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 3.4641 1.5 0.0 0
M  V30 12 C 1.732 1.4999 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 3.4641 2.5 0.0 0
M  V30 15 C 1.732 2.5 0.0 0
M  V30 16 O 0.866 1.0 0.0 0
M  V30 17 N 0.0 -0.5 0.0 0
M  V30 18 O 4.3301 3.0 0.0 0
M  V30 19 C 2.598 3.0 0.0 0
M  V30 20 C -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C 4.3301 4.0 0.0 0
M  V30 23 O 2.598 4.0 0.0 0
M  V30 24 C -1.732 -0.4999 0.0 0
M  V30 25 C -0.866 -1.9999 0.0 0
M  V30 26 C 1.732 4.5 0.0 0
M  V30 27 O -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 8 10 CFG=2
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 2 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 2 14 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 23 26
M  V30 26 1 24 27
M  V30 27 1 6 7
M  V30 28 1 15 19
M  V30 29 1 25 27
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
245

>  <NAME>
Dimethomorph

>  <Molecular Formula>
C21H22NO4Cl

>  <Monoisotopic Mass>
387.123736

>  <SMILES>
COC1=C(OC)C=C(C=C1)C(=CC(=O)N1CCOCC1)C1=CC=C(Cl)C=C1

>  <InChI>
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3

>  <InChIKey>
QNBTYORWCCMPQP-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylmethanes

>  <Parent Level 1>
Diphenylmethanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.6778

>  <cLogS>
-3.673

>  <Druglikeness>
1.9364

>  <NP-class probability>
0.03

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC1=C(OC)C=C(C=C1)C(=CC(=O)N1CCOCC1)C1=CC=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3

>  <QSAR_READY_SMILES>
COC1=C(OC)C=C(C=C1)C(=CC(=O)N1CCOCC1)C1=CC=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3

>  <DTXSID>
DTXSID7034545

>  <DTXCID>
DTXCID5014545

>  <CASRN>
110488-70-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.91E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
58.6138

>  <BOILING_POINT_DEGC_TEST_PRED>
464.844

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.13E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.211

>  <DEVTOX_TEST_PRED>
0.901

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.47E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
248.586

>  <MELTING_POINT_DEGC_TEST_PRED>
129.886

>  <AMES_MUTAGENICITY_TEST_PRED>
0.113

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00331131

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
5.50E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
110.154

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.33E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.51E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.04E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
77.4658

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.91337

>  <BOILING_POINT_DEGC_OPERA_PRED>
418.338

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.33E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
1.2743

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7089

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2577.57

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.68022

>  <MELTING_POINT_DEGC_OPERA_PRED>
147.942

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.36E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
7.36E-05

$$$$
Vamidothion
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 P 6.9282 -0.5 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 O 6.0621 -0.9999 0.0 0
M  V30 5 O 7.7942 0.0 0.0 0
M  V30 6 O 6.9282 -1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 8.6602 -0.5 0.0 0
M  V30 9 C 6.0621 -2.0 0.0 0
M  V30 10 S 3.4641 -0.5 0.0 0
M  V30 11 C 2.598 0.0 0.0 0 CFG=2
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 2.598 1.0 0.0 0
M  V30 14 O 1.732 -1.5 0.0 0
M  V30 15 N 0.866 0.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 11 10 CFG=3
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
246

>  <NAME>
Vamidothion

>  <Molecular Formula>
C8H18NO4PS2

>  <Monoisotopic Mass>
287.041486

>  <SMILES>
CNC(=O)C(C)SCCSP(=O)(OC)OC

>  <InChI>
InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)/t7-/m0/s1

>  <InChIKey>
LESVOLZBIFDZGS-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Carboxylic acid derivatives

>  <Parent Level 1>
Carboxylic acid amides

>  <Parent Level 2>
Secondary carboxylic acid amides

>  <Parent Level 3>


>  <cLogP>
0.1772

>  <cLogS>
-0.478

>  <Druglikeness>
-13.646

>  <NP-class probability>
0.4

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)C(C)SCCSP(=O)(OC)OC

>  <MS_READY_InChI>
InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)/t7-/m0/s1

>  <QSAR_READY_SMILES>
CNC(=O)C(C)SCCSP(=O)(OC)OC

>  <QSAR_READY_InChI>
InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10)/t7-/m0/s1

>  <DTXSID>
DTXSID7042510

>  <DTXCID>
DTXCID5022510

>  <CASRN>
2275-23-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.86E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
2.60615

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.73E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.216

>  <DEVTOX_TEST_PRED>
-0.094

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.50E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
153.612

>  <MELTING_POINT_DEGC_TEST_PRED>
20.239

>  <AMES_MUTAGENICITY_TEST_PRED>
0.515

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000135519

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.73E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.092683

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.84E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1.14175

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.09733

>  <BOILING_POINT_DEGC_OPERA_PRED>
333.913

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.01E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.106817

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.0542

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
107.075

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.02904

>  <MELTING_POINT_DEGC_OPERA_PRED>
42.9792

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.14E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.88006

$$$$
Temephos
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -1.0 0.0 0
M  V30 2 P 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 O 1.732 -1.5 0.0 0
M  V30 5 O 0.866 0.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 0.866 -1.9999 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 5.1961 -1.5 0.0 0
M  V30 14 S 6.0621 -2.0 0.0 0
M  V30 15 C 6.9282 -1.5 0.0 0
M  V30 16 C 7.7942 -2.0 0.0 0
M  V30 17 C 6.9282 -0.5 0.0 0
M  V30 18 C 8.6602 -1.5 0.0 0
M  V30 19 C 7.7942 0.0 0.0 0
M  V30 20 C 8.6602 -0.5 0.0 0
M  V30 21 O 9.5262 0.0 0.0 0
M  V30 22 P 9.5262 0.9999 0.0 0
M  V30 23 S 8.6602 0.4999 0.0 0
M  V30 24 O 8.6602 1.4999 0.0 0
M  V30 25 O 10.3923 1.4999 0.0 0
M  V30 26 C 8.6602 2.4999 0.0 0
M  V30 27 C 10.3923 2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 2 22 23
M  V30 23 1 22 24
M  V30 24 1 22 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 12 13
M  V30 28 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
247

>  <NAME>
Temephos

>  <Molecular Formula>
C16H20O6P2S3

>  <Monoisotopic Mass>
465.989724

>  <SMILES>
COP(=S)(OC)OC1=CC=C(SC2=CC=C(OP(=S)(OC)OC)C=C2)C=C1

>  <InChI>
InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3

>  <InChIKey>
WWJZWCUNLNYYAU-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic thiophosphoric acids and derivatives

>  <Subclass>
Thiophosphoric acid esters

>  <Parent Level 1>
Aryl thiophosphates

>  <Parent Level 2>
Phenyl thiophosphates

>  <Parent Level 3>


>  <cLogP>
5.6175

>  <cLogS>
-6.486

>  <Druglikeness>
-3.9426

>  <NP-class probability>
0.19

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COP(=S)(OC)OC1=CC=C(SC2=CC=C(OP(=S)(OC)OC)C=C2)C=C1

>  <MS_READY_InChI>
InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3

>  <QSAR_READY_SMILES>
COP(=S)(OC)OC1=CC=C(SC2=CC=C(OP(=S)(OC)OC)C=C2)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C16H20O6P2S3/c1-17-23(25,18-2)21-13-5-9-15(10-6-13)27-16-11-7-14(8-12-16)22-24(26,19-3)20-4/h5-12H,1-4H3

>  <DTXSID>
DTXSID1032484

>  <DTXCID>
DTXCID9012484

>  <CASRN>
3383-96-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.22E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
1.387

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.53E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
236.421

>  <MELTING_POINT_DEGC_TEST_PRED>
13.32

>  <AMES_MUTAGENICITY_TEST_PRED>
0.485

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000635331

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.30E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.34E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
64.7444

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
12.9114

>  <BOILING_POINT_DEGC_OPERA_PRED>
457.31

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.64E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
0.914422

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6779

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
99859

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.95756

>  <MELTING_POINT_DEGC_OPERA_PRED>
30.0044

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.65E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
8.98E-08

$$$$
Methomyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 10 9 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 5.1961 -0.5 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 6.0621 0.0 0.0 0
M  V30 4 N 3.4641 -0.5 0.0 0
M  V30 5 C 4.3301 1.0 0.0 0
M  V30 6 O 2.598 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 O 1.732 -1.5 0.0 0
M  V30 9 N 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4 CFG=2
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
248

>  <NAME>
Methomyl

>  <Molecular Formula>
C5H10N2O2S

>  <Monoisotopic Mass>
162.046298

>  <SMILES>
CNC(=O)ON=C(C)SC

>  <InChI>
InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)

>  <InChIKey>
UHXUZOCRWCRNSJ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic carbonic acids and derivatives

>  <Subclass>


>  <Parent Level 1>
Organic carbonic acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
0.6131

>  <cLogS>
-1.349

>  <Druglikeness>
-3.2465

>  <NP-class probability>
0.34

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)ON=C(C)SC

>  <MS_READY_InChI>
InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)

>  <QSAR_READY_SMILES>
CNC(=O)ON=C(C)SC

>  <QSAR_READY_InChI>
InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)

>  <DTXSID>
DTXSID1022267

>  <DTXCID>
DTXCID40810024

>  <CASRN>
16752-77-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.86E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
2.29615

>  <BOILING_POINT_DEGC_TEST_PRED>
204.528

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.66E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.125

>  <DEVTOX_TEST_PRED>
0.501

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000158489

>  <FLASH_POINT_DEGC_TEST_PRED>
111.117

>  <MELTING_POINT_DEGC_TEST_PRED>
58.029

>  <AMES_MUTAGENICITY_TEST_PRED>
0.871

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000168267

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000138357

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.242103

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.12E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3.54426

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54663

>  <BOILING_POINT_DEGC_OPERA_PRED>
230.042

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.98E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.113843

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
6.47551

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
20.1143

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
0.600496

>  <MELTING_POINT_DEGC_OPERA_PRED>
78.0482

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
5.45E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.346095

$$$$
Ethiofencarb
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 1.299 0.0 0.0 0
M  V30 4 C 5.1961 -0.75 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 C 5.1961 -2.25 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 O 3.8971 -2.9999 0.0 0
M  V30 9 C 6.4951 -3.0 0.0 0
M  V30 10 C 7.7942 -0.75 0.0 0
M  V30 11 C 3.8971 -4.4999 0.0 0
M  V30 12 C 7.7942 -2.25 0.0 0
M  V30 13 O 5.1961 -5.25 0.0 0
M  V30 14 N 2.598 -5.2499 0.0 0
M  V30 15 C 2.598 -6.7499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 10 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
249

>  <NAME>
Ethiofencarb

>  <Molecular Formula>
C11H15NO2S

>  <Monoisotopic Mass>
225.082349

>  <SMILES>
CCSCC1=C(OC(=O)NC)C=CC=C1

>  <InChI>
InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

>  <InChIKey>
HEZNVIYQEUHLNI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenyl methylcarbamates

>  <Parent Level 1>
Phenyl methylcarbamates

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.3263

>  <cLogS>
-3.419

>  <Druglikeness>
-2.5123

>  <NP-class probability>
0.26

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCSCC1=C(OC(=O)NC)C=CC=C1

>  <MS_READY_InChI>
InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

>  <QSAR_READY_SMILES>
CCSCC1=C(OC(=O)NC)C=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13)

>  <DTXSID>
DTXSID3037545

>  <DTXCID>
DTXCID1017545

>  <CASRN>
29973-13-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.46E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
6.4121

>  <BOILING_POINT_DEGC_TEST_PRED>
326.163

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.41E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.113

>  <DEVTOX_TEST_PRED>
0.385

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.67E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
160.844

>  <MELTING_POINT_DEGC_TEST_PRED>
71.868

>  <AMES_MUTAGENICITY_TEST_PRED>
0.536

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000755092

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
36.0579

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.77E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00246604

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.42E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
7.47265

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.52829

>  <BOILING_POINT_DEGC_OPERA_PRED>
290.635

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.09E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0953524

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.59837

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
123.851

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.0415

>  <MELTING_POINT_DEGC_OPERA_PRED>
34.0591

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.99E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00817811

$$$$
Furathiocarb
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 0.0 0.0 0
M  V30 2 N 10.3923 -0.75 0.0 0
M  V30 3 N 7.7942 -0.75 0.0 0
M  V30 4 C 11.6913 0.0 0.0 0
M  V30 5 C 10.3923 -2.25 0.0 0
M  V30 6 C 6.4952 0.0 0.0 0
M  V30 7 C 7.7942 -2.25 0.0 0
M  V30 8 O 11.6913 1.5 0.0 0
M  V30 9 O 12.9904 -0.75 0.0 0
M  V30 10 O 6.4952 1.5 0.0 0
M  V30 11 O 5.1961 -0.75 0.0 0
M  V30 12 C 14.2894 0.0 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0
M  V30 14 C 15.5884 -0.75 0.0 0
M  V30 15 C 14.2894 1.5 0.0 0
M  V30 16 C 2.598 -0.75 0.0 0
M  V30 17 O 15.9003 -2.2172 0.0 0
M  V30 18 C 16.8875 0.0 0.0 0
M  V30 19 C 15.5884 2.25 0.0 0
M  V30 20 C 1.299 0.0 0.0 0
M  V30 21 C 17.3921 -2.374 0.0 0
M  V30 22 C 16.8875 1.5 0.0 0
M  V30 23 C 18.0022 -1.0036 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 25 C 17.3921 -3.8739 0.0 0
M  V30 26 C 18.6911 -3.1239 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 4 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 20 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 19 22
M  V30 27 1 21 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
250

>  <NAME>
Furathiocarb

>  <Molecular Formula>
C18H26N2O5S

>  <Monoisotopic Mass>
382.156243

>  <SMILES>
CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2

>  <InChI>
InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3

>  <InChIKey>
HAWJXYBZNNRMNO-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Coumarans

>  <Subclass>


>  <Parent Level 1>
Coumarans

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.027

>  <cLogS>
-5.375

>  <Druglikeness>
-9.3589

>  <NP-class probability>
0.18

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2

>  <MS_READY_InChI>
InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3

>  <QSAR_READY_SMILES>
CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C)(C)C2

>  <QSAR_READY_InChI>
InChI=1S/C18H26N2O5S/c1-6-7-11-23-16(21)19(4)26-20(5)17(22)24-14-10-8-9-13-12-18(2,3)25-15(13)14/h8-10H,6-7,11-12H2,1-5H3

>  <DTXSID>
DTXSID3052725

>  <DTXCID>
DTXCID3031315

>  <CASRN>
65907-30-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.68E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
16.9824

>  <BOILING_POINT_DEGC_TEST_PRED>
299.239

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.52E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.312

>  <DEVTOX_TEST_PRED>
1.009

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.58E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
198.087

>  <MELTING_POINT_DEGC_TEST_PRED>
107.724

>  <AMES_MUTAGENICITY_TEST_PRED>
0.216

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000126765

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.92E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.60E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
6.26E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8.59116

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.72437

>  <BOILING_POINT_DEGC_OPERA_PRED>
364.833

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.24E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
4.75738

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.6018

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
714.35

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.69826

>  <MELTING_POINT_DEGC_OPERA_PRED>
70.6452

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.94E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.84E-05

$$$$
Methabenzthiazuron
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.5664 -0.1398 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 C 7.5701 -1.2546 0.0 0
M  V30 4 N 5.3529 -2.2417 0.0 0
M  V30 5 N 3.8971 0.0 0.0 0
M  V30 6 C 6.8201 -2.5536 0.0 0
M  V30 7 C 9.0701 -1.2546 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 C 7.5701 -3.8526 0.0 0
M  V30 11 C 9.8201 -2.5536 0.0 0
M  V30 12 O 2.598 -2.25 0.0 0
M  V30 13 N 1.299 0.0 0.0 0
M  V30 14 C 9.0701 -3.8526 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 10 14
M  V30 14 1 13 15
M  V30 15 1 4 6
M  V30 16 1 11 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
251

>  <NAME>
Methabenzthiazuron

>  <Molecular Formula>
C10H11N3OS

>  <Monoisotopic Mass>
221.062282

>  <SMILES>
CNC(=O)N(C)C1=NC2=C(S1)C=CC=C2

>  <InChI>
InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)

>  <InChIKey>
RRVIAQKBTUQODI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzothiazoles

>  <Subclass>


>  <Parent Level 1>
Benzothiazoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.1441

>  <cLogS>
-3.08

>  <Druglikeness>
0.93442

>  <NP-class probability>
0

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)N(C)C1=NC2=C(S1)C=CC=C2

>  <MS_READY_InChI>
InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)

>  <QSAR_READY_SMILES>
CNC(=O)N(C)C1=NC2=C(S1)C=CC=C2

>  <QSAR_READY_InChI>
InChI=1S/C10H11N3OS/c1-11-9(14)13(2)10-12-7-5-3-4-6-8(7)15-10/h3-6H,1-2H3,(H,11,14)

>  <DTXSID>
DTXSID0037570

>  <DTXCID>
DTXCID8017570

>  <CASRN>
18691-97-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.07E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
4.59198

>  <BOILING_POINT_DEGC_TEST_PRED>
365.178

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.81E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.333

>  <DEVTOX_TEST_PRED>
0.702

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
191.527

>  <MELTING_POINT_DEGC_TEST_PRED>
131.826

>  <AMES_MUTAGENICITY_TEST_PRED>
0.193

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.002208

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.45E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000294442

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.52E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3.73536

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.51431

>  <BOILING_POINT_DEGC_OPERA_PRED>
317.042

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
8.53E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0793006

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.7409

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
628.36

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.63741

>  <MELTING_POINT_DEGC_OPERA_PRED>
120.038

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.13E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000269566

$$$$
Methiocarb
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 9.0932 -3.0 0.0 0
M  V30 2 C 7.7942 -2.2499 0.0 0
M  V30 3 C 10.3923 -2.25 0.0 0
M  V30 4 C 7.7942 -0.75 0.0 0
M  V30 5 C 6.4951 -2.9999 0.0 0
M  V30 6 C 6.4951 0.0 0.0 0
M  V30 7 C 9.0932 0.0 0.0 0
M  V30 8 C 5.1961 -2.25 0.0 0
M  V30 9 C 6.4951 -4.4999 0.0 0
M  V30 10 C 5.1961 -0.75 0.0 0
M  V30 11 O 3.8971 0.0 0.0 0
M  V30 12 C 2.598 -0.75 0.0 0
M  V30 13 O 2.598 -2.25 0.0 0
M  V30 14 N 1.299 0.0 0.0 0
M  V30 15 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 10 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 8 10
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
252

>  <NAME>
Methiocarb

>  <Molecular Formula>
C11H15NO2S

>  <Monoisotopic Mass>
225.082349

>  <SMILES>
CNC(=O)OC1=CC(C)=C(SC)C(C)=C1

>  <InChI>
InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)

>  <InChIKey>
YFBPRJGDJKVWAH-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenoxy compounds

>  <Parent Level 1>
Phenoxy compounds

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.5403

>  <cLogS>
-3.631

>  <Druglikeness>
-2.8917

>  <NP-class probability>
0.31

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)OC1=CC(C)=C(SC)C(C)=C1

>  <MS_READY_InChI>
InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)

>  <QSAR_READY_SMILES>
CNC(=O)OC1=CC(C)=C(SC)C(C)=C1

>  <QSAR_READY_InChI>
InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)

>  <DTXSID>
DTXSID3032626

>  <DTXCID>
DTXCID1012626

>  <CASRN>
2032-65-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.97E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
9.12011

>  <BOILING_POINT_DEGC_TEST_PRED>
293.951

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.37E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.179

>  <DEVTOX_TEST_PRED>
0.742

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.66E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
160.371

>  <MELTING_POINT_DEGC_TEST_PRED>
105.453

>  <AMES_MUTAGENICITY_TEST_PRED>
0.769

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000618016

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.36E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000530884

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.45E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
34.1692

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.5316

>  <BOILING_POINT_DEGC_OPERA_PRED>
291.275

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.18E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0958216

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.5407

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
208.272

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.91751

>  <MELTING_POINT_DEGC_OPERA_PRED>
119.694

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.73E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00010167

$$$$
Tebuthiuron
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 4.3776 -0.0932 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 5.0467 -0.8364 0.0 0
M  V30 4 N 3.5686 -1.4945 0.0 0
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 N 4.5467 -1.7024 0.0 0
M  V30 7 C 6.0412 -0.7318 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 2.598 1.0 0.0 0
M  V30 10 C 5.9367 0.2626 0.0 0
M  V30 11 C 7.0358 -0.6273 0.0 0
M  V30 12 C 6.1458 -1.7264 0.0 0
M  V30 13 O 1.732 -1.5 0.0 0
M  V30 14 N 0.866 0.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 8 14
M  V30 14 1 14 15
M  V30 15 1 4 6
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
253

>  <NAME>
Tebuthiuron

>  <Molecular Formula>
C9H16N4OS

>  <Monoisotopic Mass>
228.104481

>  <SMILES>
CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C

>  <InChI>
InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)

>  <InChIKey>
HBPDKDSFLXWOAE-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Azoles

>  <Subclass>
Thiadiazoles

>  <Parent Level 1>
Aminothiadiazoles

>  <Parent Level 2>
2-amino-1,3,4-thiadiazoles

>  <Parent Level 3>
1,3,4-thiadiazol-2-ylureas

>  <cLogP>
1.7666

>  <cLogS>
-2.48

>  <Druglikeness>
0.6902

>  <NP-class probability>
0.02

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C

>  <MS_READY_InChI>
InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)

>  <QSAR_READY_SMILES>
CNC(=O)N(C)C1=NN=C(S1)C(C)(C)C

>  <QSAR_READY_InChI>
InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14)

>  <DTXSID>
DTXSID3024316

>  <DTXCID>
DTXCID704316

>  <CASRN>
34014-18-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.91E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
9.18333

>  <BOILING_POINT_DEGC_TEST_PRED>
340.382

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.00011722

>  <DENSITY_G/CM^3_TEST_PRED>
1.306

>  <DEVTOX_TEST_PRED>
0.583

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
200.928

>  <MELTING_POINT_DEGC_TEST_PRED>
121.539

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00688652

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.64E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00409261

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.78E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3.67787

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.69326

>  <BOILING_POINT_DEGC_OPERA_PRED>
323.037

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.20E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.125541

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.158

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
67.7834

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.78757

>  <MELTING_POINT_DEGC_OPERA_PRED>
168.432

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000002003

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0108377

$$$$
Iprovalicarb
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 6.0621 0.0 0.0 0
M  V30 4 N 4.3301 0.0 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 7 C 7.7942 0.0 0.0 0
M  V30 8 C 6.9282 -1.4999 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 3.4641 -1.5 0.0 0
M  V30 11 O 2.598 1.0 0.0 0
M  V30 12 N 1.732 -0.5 0.0 0
M  V30 13 C 2.598 -1.9999 0.0 0
M  V30 14 C 4.3301 -2.0 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 0.866 1.0 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 C 1.732 1.4999 0.0 0
M  V30 19 C 0.0 1.4999 0.0 0
M  V30 20 C 1.732 2.5 0.0 0
M  V30 21 C 0.0 2.5 0.0 0
M  V30 22 C 0.866 3.0 0.0 0
M  V30 23 C 0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 4 CFG=1
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 16 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 21 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
254

>  <NAME>
Iprovalicarb

>  <Molecular Formula>
C18H28N2O3

>  <Monoisotopic Mass>
320.209993

>  <SMILES>
CC(C)OC(=O)N[C@@H](C(C)C)C(=O)NC(C)C1=CC=C(C)C=C1

>  <InChI>
InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1

>  <InChIKey>
NWUWYYSKZYIQAE-WMCAAGNKSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Toluenes

>  <Parent Level 1>
Toluenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.7878

>  <cLogS>
-3.757

>  <Druglikeness>
-21.707

>  <NP-class probability>
0.08

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)OC(=O)NC(C(C)C)C(=O)NC(C)C1=CC=C(C)C=C1

>  <MS_READY_InChI>
InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)

>  <QSAR_READY_SMILES>
CC(C)OC(=O)NC(C(C)C)C(=O)NC(C)C1=CC=C(C)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)

>  <DTXSID>
DTXSID0047662

>  <DTXCID>
DTXCID8027662

>  <CASRN>
140923-17-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.39E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
6.15177

>  <BOILING_POINT_DEGC_TEST_PRED>
385.159

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.15E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.008

>  <DEVTOX_TEST_PRED>
0.74

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.88E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
198.044

>  <MELTING_POINT_DEGC_TEST_PRED>
98.724

>  <AMES_MUTAGENICITY_TEST_PRED>
0.236

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00106905

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
195.884

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.19E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000591562

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.03E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
23.333

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.52501

>  <BOILING_POINT_DEGC_OPERA_PRED>
291.339

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.79E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.210443

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.31567

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1539.43

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.63712

>  <MELTING_POINT_DEGC_OPERA_PRED>
110.744

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.13E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
5.52E-05

$$$$
Propham
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 1.732 -0.5 0.0 0
M  V30 4 N 3.4641 -0.5 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 0.866 1.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 5.1961 -0.4999 0.0 0
M  V30 10 C 4.3301 0.9999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 C 6.0621 1.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 2 11 13
M  V30 13 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
255

>  <NAME>
Propham

>  <Molecular Formula>
C10H13NO2

>  <Monoisotopic Mass>
179.094629

>  <SMILES>
CC(C)OC(=O)NC1=CC=CC=C1

>  <InChI>
InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)

>  <InChIKey>
VXPLXMJHHKHSOA-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenylcarbamic acid esters

>  <Parent Level 1>
Phenylcarbamic acid esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.3321

>  <cLogS>
-2.951

>  <Druglikeness>
-16.213

>  <NP-class probability>
0.44

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)OC(=O)NC1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)

>  <QSAR_READY_SMILES>
CC(C)OC(=O)NC1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C10H13NO2/c1-8(2)13-10(12)11-9-6-4-3-5-7-9/h3-8H,1-2H3,(H,11,12)

>  <DTXSID>
DTXSID7020766

>  <DTXCID>
DTXCID70766

>  <CASRN>
122-42-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.73E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
5.08159

>  <BOILING_POINT_DEGC_TEST_PRED>
267.347

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.11E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.109

>  <DEVTOX_TEST_PRED>
0.789

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.44E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
119.822

>  <MELTING_POINT_DEGC_TEST_PRED>
56.463

>  <AMES_MUTAGENICITY_TEST_PRED>
0.538

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00524807

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000445656

>  <VISCOSITY_CP_CP_TEST_PRED>
13.1522

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000111944

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.0021677

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.26E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
12.7813

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.66419

>  <BOILING_POINT_DEGC_OPERA_PRED>
261.238

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.06E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0879035

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.62089

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
67.6892

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.60067

>  <MELTING_POINT_DEGC_OPERA_PRED>
87.1393

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00013988

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00111268

$$$$
Propoxur
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 1.5 0.0 0
M  V30 2 C 2.598 0.9999 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 N 1.732 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 2.4999 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 O 2.598 -1.9999 0.0 0
M  V30 10 C 4.3301 -2.0 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 1.732 -1.4999 0.0 0
M  V30 13 C 5.1961 -1.5 0.0 0
M  V30 14 C 1.732 -0.4999 0.0 0
M  V30 15 C 0.866 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
256

>  <NAME>
Propoxur

>  <Molecular Formula>
C11H15NO3

>  <Monoisotopic Mass>
209.105194

>  <SMILES>
CNC(=O)OC1=CC=CC=C1OC(C)C

>  <InChI>
InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)

>  <InChIKey>
ISRUGXGCCGIOQO-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenol ethers

>  <Subclass>


>  <Parent Level 1>
Phenol ethers

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.0709

>  <cLogS>
-2.791

>  <Druglikeness>
-3.5792

>  <NP-class probability>
0.77

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)OC1=CC=CC=C1OC(C)C

>  <MS_READY_InChI>
InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)

>  <QSAR_READY_SMILES>
CNC(=O)OC1=CC=CC=C1OC(C)C

>  <QSAR_READY_InChI>
InChI=1S/C11H15NO3/c1-8(2)14-9-6-4-5-7-10(9)15-11(13)12-3/h4-8H,1-3H3,(H,12,13)

>  <DTXSID>
DTXSID7021948

>  <DTXCID>
DTXCID301948

>  <CASRN>
114-26-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.32E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
4.9545

>  <BOILING_POINT_DEGC_TEST_PRED>
285.351

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.55E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.082

>  <DEVTOX_TEST_PRED>
0.684

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.78E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
142.63

>  <MELTING_POINT_DEGC_TEST_PRED>
84.049

>  <AMES_MUTAGENICITY_TEST_PRED>
0.614

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000988553

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000412098

>  <VISCOSITY_CP_CP_TEST_PRED>
16.1436

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.06E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00252348

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.51E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8.30227

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.64523

>  <BOILING_POINT_DEGC_OPERA_PRED>
287.594

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.42E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0960024

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.21559

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
46.9061

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.52408

>  <MELTING_POINT_DEGC_OPERA_PRED>
87.0086

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
9.66E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0088806

$$$$
Pyraclostrobin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.5756 -3.8566 0.0 0
M  V30 2 C -3.1689 -2.943 0.0 0
M  V30 3 C -2.1743 -2.8385 0.0 0
M  V30 4 C -3.7566 -2.134 0.0 0
M  V30 5 C -1.7676 -1.9249 0.0 0
M  V30 6 C -3.3499 -1.2205 0.0 0
M  V30 7 C -2.3554 -1.1159 0.0 0
M  V30 8 N -1.9487 -0.2024 0.0 0
M  V30 9 N -0.9705 0.0054 0.0 0
M  V30 10 C -2.4487 0.6635 0.0 0
M  V30 11 C -0.866 0.9999 0.0 0
M  V30 12 C -1.7795 1.4067 0.0 0
M  V30 13 O 0.0 1.4999 0.0 0
M  V30 14 C 0.866 0.9999 0.0 0
M  V30 15 C 1.732 1.5 0.0 0
M  V30 16 C 2.598 1.0 0.0 0
M  V30 17 C 1.732 2.5 0.0 0
M  V30 18 N 2.598 0.0 0.0 0
M  V30 19 C 3.4641 1.5 0.0 0
M  V30 20 C 2.598 3.0 0.0 0
M  V30 21 O 3.4641 -0.5 0.0 0
M  V30 22 C 1.732 -0.5 0.0 0
M  V30 23 C 3.4641 2.5 0.0 0
M  V30 24 C 4.3301 0.0 0.0 0
M  V30 25 O 1.732 -1.5 0.0 0
M  V30 26 O 0.866 0.0 0.0 0
M  V30 27 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 14 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 18 22
M  V30 22 2 19 23
M  V30 23 1 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 1 26 27
M  V30 27 1 6 7
M  V30 28 1 11 12
M  V30 29 1 20 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
257

>  <NAME>
Pyraclostrobin

>  <Molecular Formula>
C19H18N3O4Cl

>  <Monoisotopic Mass>
387.098584

>  <SMILES>
CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1

>  <InChI>
InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3

>  <InChIKey>
HZRSNVGNWUDEFX-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Azoles

>  <Subclass>
Pyrazoles

>  <Parent Level 1>
Phenylpyrazoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.9199

>  <cLogS>
-4.1

>  <Druglikeness>
0.52092

>  <NP-class probability>
0.03

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1

>  <MS_READY_InChI>
InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3

>  <QSAR_READY_SMILES>
CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3

>  <DTXSID>
DTXSID7032638

>  <DTXCID>
DTXCID5012638

>  <CASRN>
175013-18-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.48E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
465.144

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
1.41

>  <DEVTOX_TEST_PRED>
0.41

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
176.408

>  <MELTING_POINT_DEGC_TEST_PRED>
102.24

>  <AMES_MUTAGENICITY_TEST_PRED>
0.587

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.50E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.09E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.75E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
174.446

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.15004

>  <BOILING_POINT_DEGC_OPERA_PRED>
335.991

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.49E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
1.7981

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7081

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1622.29

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.98987

>  <MELTING_POINT_DEGC_OPERA_PRED>
116.214

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
8.48E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.91E-06

$$$$
Thiobencarb
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7942 -2.0 0.0 0
M  V30 2 C 6.9282 -1.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 6.0621 -2.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 5.1961 -1.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 S 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 O 2.598 1.0 0.0 0
M  V30 12 N 1.732 -0.5 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 2.598 -1.9999 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
258

>  <NAME>
Thiobencarb

>  <Molecular Formula>
C12H16NOClS

>  <Monoisotopic Mass>
257.064111

>  <SMILES>
CCN(CC)C(=O)SCC1=CC=C(Cl)C=C1

>  <InChI>
InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3

>  <InChIKey>
QHTQREMOGMZHJV-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Chlorobenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.4346

>  <cLogS>
-3.814

>  <Druglikeness>
2.0078

>  <NP-class probability>
0.06

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCN(CC)C(=O)SCC1=CC=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3

>  <QSAR_READY_SMILES>
CCN(CC)C(=O)SCC1=CC=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H16ClNOS/c1-3-14(4-2)12(15)16-9-10-5-7-11(13)8-6-10/h5-8H,3-4,9H2,1-2H3

>  <DTXSID>
DTXSID6024337

>  <DTXCID>
DTXCID704337

>  <CASRN>
28249-77-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.32E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
25.0611

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.56E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.146

>  <DEVTOX_TEST_PRED>
0.403

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
156.263

>  <MELTING_POINT_DEGC_TEST_PRED>
36.441

>  <AMES_MUTAGENICITY_TEST_PRED>
0.269

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00574116

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000147571

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.45E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.53E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
169.455

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
2.94631

>  <BOILING_POINT_DEGC_OPERA_PRED>
305.694

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.95E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
4.55274

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.60793

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1860.99

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.39983

>  <MELTING_POINT_DEGC_OPERA_PRED>
4.43802

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.20E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00009182

$$$$
Isoprocarb
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 2.25 0.0 0
M  V30 2 C 3.8971 1.4999 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 N 2.598 2.2499 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 2.598 3.75 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C 6.4951 -3.0 0.0 0
M  V30 10 C 3.8971 -2.9999 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 C 7.7942 -2.25 0.0 0
M  V30 13 C 2.598 -2.2499 0.0 0
M  V30 14 C 3.8971 -4.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
259

>  <NAME>
Isoprocarb

>  <Molecular Formula>
C11H15NO2

>  <Monoisotopic Mass>
193.110279

>  <SMILES>
CNC(=O)OC1=C(C=CC=C1)C(C)C

>  <InChI>
InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)

>  <InChIKey>
QBSJMKIUCUGGNG-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Cumenes

>  <Parent Level 1>
Cumenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.5623

>  <cLogS>
-2.966

>  <Druglikeness>
-3.2855

>  <NP-class probability>
0.62

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)OC1=C(C=CC=C1)C(C)C

>  <MS_READY_InChI>
InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)

>  <QSAR_READY_SMILES>
CNC(=O)OC1=C(C=CC=C1)C(C)C

>  <QSAR_READY_InChI>
InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)

>  <DTXSID>
DTXSID6042072

>  <DTXCID>
DTXCID4022072

>  <CASRN>
2631-40-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.45E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
4.85288

>  <BOILING_POINT_DEGC_TEST_PRED>
270.458

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.38E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.045

>  <DEVTOX_TEST_PRED>
0.894

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000032434

>  <FLASH_POINT_DEGC_TEST_PRED>
126.971

>  <MELTING_POINT_DEGC_TEST_PRED>
72.343

>  <AMES_MUTAGENICITY_TEST_PRED>
0.575

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00149279

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.00078886

>  <VISCOSITY_CP_CP_TEST_PRED>
20.5589

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000135519

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00167109

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.51E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8.90531

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.49236

>  <BOILING_POINT_DEGC_OPERA_PRED>
273.796

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.69E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0563347

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.69133

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
55.0033

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.31367

>  <MELTING_POINT_DEGC_OPERA_PRED>
93.603

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000021382

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00169245

$$$$
Linuron
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 -0.5 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 Cl 6.9282 1.4999 0.0 0
M  V30 6 C 5.1961 1.4999 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 N 3.4641 -0.5 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 O 2.598 1.0 0.0 0
M  V30 12 N 1.732 -0.5 0.0 0
M  V30 13 O 0.866 0.0 0.0 0
M  V30 14 C 1.732 -1.5 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 7 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
260

>  <NAME>
Linuron

>  <Molecular Formula>
C9H10N2O2Cl2

>  <Monoisotopic Mass>
248.011932

>  <SMILES>
CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1

>  <InChI>
InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

>  <InChIKey>
XKJMBINCVNINCA-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
N-phenylureas

>  <Parent Level 1>
N-phenylureas

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.0765

>  <cLogS>
-3.391

>  <Druglikeness>
-0.40021

>  <NP-class probability>
0.08

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1

>  <MS_READY_InChI>
InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

>  <QSAR_READY_SMILES>
CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1

>  <QSAR_READY_InChI>
InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

>  <DTXSID>
DTXSID2024163

>  <DTXCID>
DTXCID604163

>  <CASRN>
330-55-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.94E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
304.222

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
1.412

>  <DEVTOX_TEST_PRED>
0.569

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
100.995

>  <AMES_MUTAGENICITY_TEST_PRED>
0.605

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00564937

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.79E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000829851

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.02E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
17.9046

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.53073

>  <BOILING_POINT_DEGC_OPERA_PRED>
323.046

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.12E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.107149

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.92762

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
499.316

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.19781

>  <MELTING_POINT_DEGC_OPERA_PRED>
93.0319

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.45E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000289987

$$$$
Metobromuron
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br 6.9282 1.4999 0.0 0
M  V30 2 C 6.0621 0.9999 0.0 0
M  V30 3 C 5.1961 1.4999 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 4.3301 0.9999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 N 3.4641 -0.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
261

>  <NAME>
Metobromuron

>  <Molecular Formula>
C9H11N2O2Br

>  <Monoisotopic Mass>
258.000389

>  <SMILES>
CON(C)C(=O)NC1=CC=C(Br)C=C1

>  <InChI>
InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)

>  <InChIKey>
WLFDQEVORAMCIM-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
N-phenylureas

>  <Parent Level 1>
N-phenylureas

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.5897

>  <cLogS>
-2.753

>  <Druglikeness>
-2.2525

>  <NP-class probability>
0.15

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CON(C)C(=O)NC1=CC=C(Br)C=C1

>  <MS_READY_InChI>
InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)

>  <QSAR_READY_SMILES>
CON(C)C(=O)NC1=CC=C(Br)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)

>  <DTXSID>
DTXSID6042157

>  <DTXCID>
DTXCID4022157

>  <CASRN>
3060-89-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.79E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
299.682

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
1.458

>  <DEVTOX_TEST_PRED>
0.594

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
67.467

>  <MELTING_POINT_DEGC_TEST_PRED>
96.013

>  <AMES_MUTAGENICITY_TEST_PRED>
0.739

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00317687

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.54E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00131522

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.03E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
7.36035

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.53653

>  <BOILING_POINT_DEGC_OPERA_PRED>
322.941

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.10E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0707061

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.78496

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
126.185

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.37832

>  <MELTING_POINT_DEGC_OPERA_PRED>
94.9865

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.01E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00128969

$$$$
Monolinuron
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 1.4999 0.0 0
M  V30 2 C 6.0621 0.9999 0.0 0
M  V30 3 C 5.1961 1.4999 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 4.3301 0.9999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 N 3.4641 -0.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 O 0.866 0.0 0.0 0
M  V30 13 C 1.732 -1.5 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
262

>  <NAME>
Monolinuron

>  <Molecular Formula>
C9H11N2O2Cl

>  <Monoisotopic Mass>
214.050905

>  <SMILES>
CON(C)C(=O)NC1=CC=C(Cl)C=C1

>  <InChI>
InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)

>  <InChIKey>
LKJPSUCKSLORMF-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
N-phenylureas

>  <Parent Level 1>
N-phenylureas

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.4705

>  <cLogS>
-2.655

>  <Druglikeness>
-0.40021

>  <NP-class probability>
0.13

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CON(C)C(=O)NC1=CC=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)

>  <QSAR_READY_SMILES>
CON(C)C(=O)NC1=CC=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C9H11ClN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13)

>  <DTXSID>
DTXSID0037576

>  <DTXCID>
DTXCID8017576

>  <CASRN>
1746-81-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
8.88E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
285.537

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
1.348

>  <DEVTOX_TEST_PRED>
0.499

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
65.112

>  <MELTING_POINT_DEGC_TEST_PRED>
98.021

>  <AMES_MUTAGENICITY_TEST_PRED>
0.604

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00521195

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.18E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00155597

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.02E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
14.1791

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54194

>  <BOILING_POINT_DEGC_OPERA_PRED>
300.847

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.29E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0681522

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.23183

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
125.967

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.29701

>  <MELTING_POINT_DEGC_OPERA_PRED>
81.6197

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000147338

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00342455

$$$$
Pirimicarb
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 N 0.866 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.866 1.0 0.0 0
M  V30 7 C 0.0 -0.5 0.0 0
M  V30 8 N 3.4641 -1.5 0.0 0
M  V30 9 C 4.3301 0.0 0.0 0
M  V30 10 C 4.3301 -2.0 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 4.3301 0.9999 0.0 0
M  V30 13 N 5.1961 -1.5 0.0 0
M  V30 14 N 4.3301 -3.0 0.0 0
M  V30 15 C 6.0621 0.0 0.0 0
M  V30 16 C 3.4641 -3.5 0.0 0
M  V30 17 C 5.1961 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 11 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
263

>  <NAME>
Pirimicarb

>  <Molecular Formula>
C11H18N4O2

>  <Monoisotopic Mass>
238.142976

>  <SMILES>
CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C

>  <InChI>
InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3

>  <InChIKey>
YFGYUFNIOHWBOB-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic nitrogen compounds

>  <Class>
Organonitrogen compounds

>  <Subclass>
Amines

>  <Parent Level 1>
Tertiary amines

>  <Parent Level 2>
Tertiary alkylarylamines

>  <Parent Level 3>
Dialkylarylamines

>  <cLogP>
1.4377

>  <cLogS>
-2.273

>  <Druglikeness>
-2.2133

>  <NP-class probability>
0.16

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C

>  <MS_READY_InChI>
InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3

>  <QSAR_READY_SMILES>
CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C

>  <QSAR_READY_InChI>
InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3

>  <DTXSID>
DTXSID1032569

>  <DTXCID>
DTXCID9012569

>  <CASRN>
23103-98-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.48E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
4.68813

>  <BOILING_POINT_DEGC_TEST_PRED>
316.863

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.13E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.134

>  <DEVTOX_TEST_PRED>
0.873

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000128825

>  <FLASH_POINT_DEGC_TEST_PRED>
159.4

>  <MELTING_POINT_DEGC_TEST_PRED>
92.423

>  <AMES_MUTAGENICITY_TEST_PRED>
0.68

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000452898

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000020893

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00557186

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.52E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
6.82077

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.81633

>  <BOILING_POINT_DEGC_OPERA_PRED>
310.369

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.22E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.603817

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.63262

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
79.5512

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.6979

>  <MELTING_POINT_DEGC_OPERA_PRED>
90.5438

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.27E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0116253

$$$$
Siduron
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.25 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C -1.299 0.0 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 6.4951 -3.0 0.0 0
M  V30 12 C 7.7942 -0.75 0.0 0
M  V30 13 C -2.598 -0.7499 0.0 0
M  V30 14 C -1.299 1.5 0.0 0
M  V30 15 C -1.299 -2.9999 0.0 0
M  V30 16 C 7.7942 -2.25 0.0 0
M  V30 17 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 12 16
M  V30 18 1 15 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
264

>  <NAME>
Siduron

>  <Molecular Formula>
C14H20N2O

>  <Monoisotopic Mass>
232.157563

>  <SMILES>
CC1CCCCC1NC(=O)NC1=CC=CC=C1

>  <InChI>
InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)

>  <InChIKey>
JXVIIQLNUPXOII-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
N-phenylureas

>  <Parent Level 1>
N-phenylureas

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.9173

>  <cLogS>
-3.871

>  <Druglikeness>
-3.0674

>  <NP-class probability>
0.21

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1CCCCC1NC(=O)NC1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)

>  <QSAR_READY_SMILES>
CC1CCCCC1NC(=O)NC1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)

>  <DTXSID>
DTXSID7032474

>  <DTXCID>
DTXCID5012474

>  <CASRN>
1982-49-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.01E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
7.58578

>  <BOILING_POINT_DEGC_TEST_PRED>
345.392

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.61E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.157

>  <DEVTOX_TEST_PRED>
0.566

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.06E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
156.784

>  <MELTING_POINT_DEGC_TEST_PRED>
144.136

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.056

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0124165

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.45E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000356451

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.75E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
19.9222

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.33946

>  <BOILING_POINT_DEGC_OPERA_PRED>
291.21

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.99E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.153334

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.12469

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
204.11

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.79799

>  <MELTING_POINT_DEGC_OPERA_PRED>
135.643

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.04E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
7.91E-05

$$$$
Bendiocarb
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.25 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 6.4952 0.0 0.0 0
M  V30 9 O 4.0814 -3.2537 0.0 0
M  V30 10 C 6.4952 -3.0 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 C 4.6915 -4.624 0.0 0
M  V30 13 O 6.1833 -4.4672 0.0 0
M  V30 14 C 7.7942 -2.25 0.0 0
M  V30 15 C 3.3925 -5.3739 0.0 0
M  V30 16 C 4.6915 -6.1239 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 11 14
M  V30 17 1 12 13
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
265

>  <NAME>
Bendiocarb

>  <Molecular Formula>
C11H13NO4

>  <Monoisotopic Mass>
223.084459

>  <SMILES>
CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2

>  <InChI>
InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)

>  <InChIKey>
XEGGRYVFLWGFHI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzodioxoles

>  <Subclass>


>  <Parent Level 1>
Benzodioxoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.1027

>  <cLogS>
-2.845

>  <Druglikeness>
-5.6362

>  <NP-class probability>
0.41

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2

>  <MS_READY_InChI>
InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)

>  <QSAR_READY_SMILES>
CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2

>  <QSAR_READY_InChI>
InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13)

>  <DTXSID>
DTXSID9032327

>  <DTXCID>
DTXCID7012327

>  <CASRN>
22781-23-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.55E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
7.31139

>  <BOILING_POINT_DEGC_TEST_PRED>
322.131

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.19E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.189

>  <DEVTOX_TEST_PRED>
0.845

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000114288

>  <FLASH_POINT_DEGC_TEST_PRED>
145.013

>  <MELTING_POINT_DEGC_TEST_PRED>
122.264

>  <AMES_MUTAGENICITY_TEST_PRED>
0.559

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000147571

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.00130617

>  <VISCOSITY_CP_CP_TEST_PRED>
20.1837

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.59E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00510505

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.32E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
10.0736

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.14633

>  <BOILING_POINT_DEGC_OPERA_PRED>
298.046

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
6.64E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.239485

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.00593

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
560.796

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.70159

>  <MELTING_POINT_DEGC_OPERA_PRED>
129.922

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000034384

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00122048

$$$$
Bifenazate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 3.4641 -0.5 0.0 0
M  V30 4 N 1.732 -0.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 N 0.866 0.0 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 4.3301 1.0 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C -0.866 0.0 0.0 0
M  V30 11 C 0.0 -1.4999 0.0 0
M  V30 12 O -0.866 1.0 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C -1.732 1.5 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 17 C -0.866 -2.9999 0.0 0
M  V30 18 C -1.732 -3.4999 0.0 0
M  V30 19 C 0.0 -3.4999 0.0 0
M  V30 20 C -1.732 -4.4999 0.0 0
M  V30 21 C 0.0 -4.4999 0.0 0
M  V30 22 C -0.866 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 14 16
M  V30 23 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
266

>  <NAME>
Bifenazate

>  <Molecular Formula>
C17H20N2O3

>  <Monoisotopic Mass>
300.147393

>  <SMILES>
COC1=C(NNC(=O)OC(C)C)C=C(C=C1)C1=CC=CC=C1

>  <InChI>
InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)

>  <InChIKey>
VHLKTXFWDRXILV-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Biphenyls and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.3711

>  <cLogS>
-4.665

>  <Druglikeness>
-9.8786

>  <NP-class probability>
0.12

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC1=C(NNC(=O)OC(C)C)C=C(C=C1)C1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)

>  <QSAR_READY_SMILES>
COC1=C(NNC(=O)OC(C)C)C=C(C=C1)C1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C17H20N2O3/c1-12(2)22-17(20)19-18-15-11-14(9-10-16(15)21-3)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,19,20)

>  <DTXSID>
DTXSID5032525

>  <DTXCID>
DTXCID3012525

>  <CASRN>
149877-41-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.93E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
36.6438

>  <BOILING_POINT_DEGC_TEST_PRED>
378.503

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.97E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.188

>  <DEVTOX_TEST_PRED>
0.615

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.75E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
190.087

>  <MELTING_POINT_DEGC_TEST_PRED>
143.155

>  <AMES_MUTAGENICITY_TEST_PRED>
0.751

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00659174

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
9.53E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.30E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.64E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.70E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
46.4627

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.53994

>  <BOILING_POINT_DEGC_OPERA_PRED>
306.757

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
7.13E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.215005

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.23541

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1746.67

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.16535

>  <MELTING_POINT_DEGC_OPERA_PRED>
122.032

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.44E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
9.33E-06

$$$$
Carbofuran
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.25 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 6.4952 0.0 0.0 0
M  V30 9 O 4.0814 -3.2537 0.0 0
M  V30 10 C 6.4952 -3.0 0.0 0
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 C 4.6915 -4.624 0.0 0
M  V30 13 C 7.7942 -2.25 0.0 0
M  V30 14 C 6.1833 -4.4672 0.0 0
M  V30 15 C 3.3925 -5.3739 0.0 0
M  V30 16 C 4.6915 -6.1239 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 1 9 12
M  V30 12 2 10 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 11 13
M  V30 17 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
267

>  <NAME>
Carbofuran

>  <Molecular Formula>
C12H15NO3

>  <Monoisotopic Mass>
221.105194

>  <SMILES>
CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2

>  <InChI>
InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)

>  <InChIKey>
DUEPRVBVGDRKAG-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Coumarans

>  <Subclass>


>  <Parent Level 1>
Coumarans

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.2238

>  <cLogS>
-2.949

>  <Druglikeness>
-4.8699

>  <NP-class probability>
0.33

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2

>  <MS_READY_InChI>
InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)

>  <QSAR_READY_SMILES>
CNC(=O)OC1=CC=CC2=C1OC(C)(C)C2

>  <QSAR_READY_InChI>
InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)

>  <DTXSID>
DTXSID9020249

>  <DTXCID>
DTXCID70249

>  <CASRN>
1563-66-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.84E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
11.5878

>  <BOILING_POINT_DEGC_TEST_PRED>
319.001

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.20E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.115

>  <DEVTOX_TEST_PRED>
0.767

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.58E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
166.145

>  <MELTING_POINT_DEGC_TEST_PRED>
118.814

>  <AMES_MUTAGENICITY_TEST_PRED>
0.698

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000269153

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000514044

>  <VISCOSITY_CP_CP_TEST_PRED>
25.7632

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.40E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00188365

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
5.25E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
2.8901

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.47288

>  <BOILING_POINT_DEGC_OPERA_PRED>
285.117

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.75E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.625898

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.03678

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
56.3325

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.97375

>  <MELTING_POINT_DEGC_OPERA_PRED>
150.869

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.85E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00174481

$$$$
Cycluron
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.25 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 N 3.8971 0.0 0.0 0
M  V30 4 N 1.299 0.0 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 3.8971 1.5 0.0 0
M  V30 7 C 0.0 -0.75 0.0 0
M  V30 8 C 0.1957 -2.2371 0.0 0
M  V30 9 C -1.19 0.1631 0.0 0
M  V30 10 C -0.7173 -3.4271 0.0 0
M  V30 11 C -2.6771 -0.0326 0.0 0
M  V30 12 C -2.2045 -3.6229 0.0 0
M  V30 13 C -3.5903 -1.2226 0.0 0
M  V30 14 C -3.3945 -2.7098 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 7 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
268

>  <NAME>
Cycluron

>  <Molecular Formula>
C11H22N2O

>  <Monoisotopic Mass>
198.173213

>  <SMILES>
CN(C)C(=O)NC1CCCCCCC1

>  <InChI>
InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)

>  <InChIKey>
DQZCVNGCTZLGAQ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Organic carbonic acids and derivatives

>  <Subclass>
Ureas

>  <Parent Level 1>
Ureas

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.6193

>  <cLogS>
-2.382

>  <Druglikeness>
-4.4415

>  <NP-class probability>
0.19

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CN(C)C(=O)NC1CCCCCCC1

>  <MS_READY_InChI>
InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)

>  <QSAR_READY_SMILES>
CN(C)C(=O)NC1CCCCCCC1

>  <QSAR_READY_InChI>
InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)

>  <DTXSID>
DTXSID8041824

>  <DTXCID>
DTXCID6021824

>  <CASRN>
2163-69-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.19E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
6.80769

>  <BOILING_POINT_DEGC_TEST_PRED>
284.597

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000294442

>  <DENSITY_G/CM^3_TEST_PRED>
1.033

>  <DEVTOX_TEST_PRED>
0.752

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000258821

>  <FLASH_POINT_DEGC_TEST_PRED>
141.644

>  <MELTING_POINT_DEGC_TEST_PRED>
131.384

>  <AMES_MUTAGENICITY_TEST_PRED>
0.08

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00118032

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
7.2277

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.000474242

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.0041115

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.91E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8.28899

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.75306

>  <BOILING_POINT_DEGC_OPERA_PRED>
270.215

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.74E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.205455

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.91207

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
98.0934

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.00025

>  <MELTING_POINT_DEGC_OPERA_PRED>
137.949

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
5.02E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00557736

$$$$
Diethofencarb
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 O 1.732 -0.5 0.0 0
M  V30 4 N 3.4641 -0.5 0.0 0
M  V30 5 C 0.866 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 0.866 1.0 0.0 0
M  V30 8 C 0.0 -0.5 0.0 0
M  V30 9 C 5.1961 -0.4999 0.0 0
M  V30 10 C 4.3301 0.9999 0.0 0
M  V30 11 C 6.0621 0.0 0.0 0
M  V30 12 C 5.1961 1.4999 0.0 0
M  V30 13 O 6.9282 -0.5 0.0 0
M  V30 14 C 6.0621 1.0 0.0 0
M  V30 15 C 6.9282 -1.5 0.0 0
M  V30 16 O 6.9282 1.5 0.0 0
M  V30 17 C 7.7942 -2.0 0.0 0
M  V30 18 C 7.7942 1.0 0.0 0
M  V30 19 C 8.6602 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 11 13
M  V30 13 2 11 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
269

>  <NAME>
Diethofencarb

>  <Molecular Formula>
C14H21NO4

>  <Monoisotopic Mass>
267.147059

>  <SMILES>
CCOC1=CC=C(NC(=O)OC(C)C)C=C1OCC

>  <InChI>
InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)

>  <InChIKey>
LNJNFVJKDJYTEU-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenylcarbamic acid esters

>  <Parent Level 1>
Phenylcarbamic acid esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.0047

>  <cLogS>
-3.587

>  <Druglikeness>
-17.581

>  <NP-class probability>
0.18

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCOC1=CC=C(NC(=O)OC(C)C)C=C1OCC

>  <MS_READY_InChI>
InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)

>  <QSAR_READY_SMILES>
CCOC1=CC=C(NC(=O)OC(C)C)C=C1OCC

>  <QSAR_READY_InChI>
InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)

>  <DTXSID>
DTXSID5037527

>  <DTXCID>
DTXCID3017527

>  <CASRN>
87130-20-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.53E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
17.7419

>  <BOILING_POINT_DEGC_TEST_PRED>
335.03

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.01E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.108

>  <DEVTOX_TEST_PRED>
0.58

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.89E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
190.438

>  <MELTING_POINT_DEGC_TEST_PRED>
85.114

>  <AMES_MUTAGENICITY_TEST_PRED>
0.611

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00510505

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
46.4515

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.35E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00039355

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.65E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
19.8465

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.12309

>  <BOILING_POINT_DEGC_OPERA_PRED>
301.893

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.23E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.497886

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.3652

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
262.561

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.91094

>  <MELTING_POINT_DEGC_OPERA_PRED>
100.301

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.25E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000101315

$$$$
Diflubenzuron
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.9282 1.4999 0.0 0
M  V30 2 C 6.0621 0.9999 0.0 0
M  V30 3 C 5.1961 1.4999 0.0 0
M  V30 4 C 6.0621 0.0 0.0 0
M  V30 5 C 4.3301 0.9999 0.0 0
M  V30 6 C 5.1961 -0.5 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 N 3.4641 -0.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 O 0.866 1.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 F -0.866 1.0 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 F 0.866 -2.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 2 9 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 2 18 21
M  V30 21 1 6 7
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
270

>  <NAME>
Diflubenzuron

>  <Molecular Formula>
C14H9N2O2ClF2

>  <Monoisotopic Mass>
310.032061

>  <SMILES>
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1

>  <InChI>
InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)

>  <InChIKey>
QQQYTWIFVNKMRW-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
N-phenylureas

>  <Parent Level 1>
N-acyl-phenylureas

>  <Parent Level 2>
N-benzoyl-N'-phenylureas

>  <Parent Level 3>


>  <cLogP>
3.4004

>  <cLogS>
-4.953

>  <Druglikeness>
0.23732

>  <NP-class probability>
0.04

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)

>  <QSAR_READY_SMILES>
FC1=CC=CC(F)=C1C(=O)NC(=O)NC1=CC=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)

>  <DTXSID>
DTXSID1024049

>  <DTXCID>
DTXCID204049

>  <CASRN>
35367-38-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.04E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
29.7852

>  <BOILING_POINT_DEGC_TEST_PRED>
414.58

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.51E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.501

>  <DEVTOX_TEST_PRED>
0.872

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.76E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
246.27

>  <MELTING_POINT_DEGC_TEST_PRED>
203.265

>  <AMES_MUTAGENICITY_TEST_PRED>
0.326

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00591562

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.52E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.22E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.06E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
158.674

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.5341

>  <BOILING_POINT_DEGC_OPERA_PRED>
263.086

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
7.99E-11

>  <OPERA_KM_DAYS_OPERA_PRED>
0.259159

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.39837

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
6742.19

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.87716

>  <MELTING_POINT_DEGC_OPERA_PRED>
238.964

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
8.96E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.01E-07

$$$$
Fenobucarb
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 2.25 0.0 0
M  V30 2 C 3.8971 1.4999 0.0 0
M  V30 3 O 3.8971 0.0 0.0 0
M  V30 4 N 2.598 2.2499 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 2.598 3.75 0.0 0
M  V30 7 C 5.1961 -2.25 0.0 0
M  V30 8 C 6.4951 0.0 0.0 0
M  V30 9 C 6.4951 -3.0 0.0 0
M  V30 10 C 3.8971 -2.9999 0.0 0 CFG=2
M  V30 11 C 7.7942 -0.75 0.0 0
M  V30 12 C 7.7942 -2.25 0.0 0
M  V30 13 C 2.598 -2.2499 0.0 0
M  V30 14 C 3.8971 -4.4999 0.0 0
M  V30 15 C 1.299 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 10 7
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14 CFG=1
M  V30 14 1 13 15
M  V30 15 1 11 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
271

>  <NAME>
Fenobucarb

>  <Molecular Formula>
C12H17NO2

>  <Monoisotopic Mass>
207.125929

>  <SMILES>
CCC(C)C1=CC=CC=C1OC(=O)NC

>  <InChI>
InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)/t9-/m0/s1

>  <InChIKey>
DIRFUJHNVNOBMY-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenyl methylcarbamates

>  <Parent Level 1>
Phenyl methylcarbamates

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.0167

>  <cLogS>
-3.236

>  <Druglikeness>
-2.5614

>  <NP-class probability>
0.4

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCC(C)C1=CC=CC=C1OC(=O)NC

>  <MS_READY_InChI>
InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)/t9-/m0/s1

>  <QSAR_READY_SMILES>
CCC(C)C1=CC=CC=C1OC(=O)NC

>  <QSAR_READY_InChI>
InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)/t9-/m0/s1

>  <DTXSID>
DTXSID4058077

>  <DTXCID>
DTXCID0031845

>  <CASRN>
3766-81-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.15E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
6.99842

>  <BOILING_POINT_DEGC_TEST_PRED>
299.927

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.30E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.037

>  <DEVTOX_TEST_PRED>
0.916

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.77E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
127.855

>  <MELTING_POINT_DEGC_TEST_PRED>
69.832

>  <AMES_MUTAGENICITY_TEST_PRED>
0.632

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000459198

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
9.73E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
34.435

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.43E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000954993

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.41E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
25.6839

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.5425

>  <BOILING_POINT_DEGC_OPERA_PRED>
280.43

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.32E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.301556

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.25006

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
51.5634

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.78096

>  <MELTING_POINT_DEGC_OPERA_PRED>
32.6894

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000141537

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00233994

$$$$
Dioxacarb
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 1.5 0.0 0
M  V30 2 C 2.598 0.9999 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 N 1.732 1.4999 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 1.732 2.4999 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 5.1961 -0.5 0.0 0
M  V30 12 C 5.1961 -1.5 0.0 0
M  V30 13 O 1.6845 -1.5932 0.0 0
M  V30 14 O 2.4935 -2.9945 0.0 0
M  V30 15 C 1.0154 -2.3364 0.0 0
M  V30 16 C 1.5154 -3.2024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 11 12
M  V30 17 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
272

>  <NAME>
Dioxacarb

>  <Molecular Formula>
C11H13NO4

>  <Monoisotopic Mass>
223.084459

>  <SMILES>
CNC(=O)OC1=C(C=CC=C1)C1OCCO1

>  <InChI>
InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)

>  <InChIKey>
SDKQRNRRDYRQKY-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenoxy compounds

>  <Parent Level 1>
Phenoxy compounds

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
0.731

>  <cLogS>
-2.062

>  <Druglikeness>
-8.9252

>  <NP-class probability>
0.2

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)OC1=C(C=CC=C1)C1OCCO1

>  <MS_READY_InChI>
InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)

>  <QSAR_READY_SMILES>
CNC(=O)OC1=C(C=CC=C1)C1OCCO1

>  <QSAR_READY_InChI>
InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13)

>  <DTXSID>
DTXSID2041886

>  <DTXCID>
DTXCID0021886

>  <CASRN>
6988-21-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.48E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
1.83654

>  <BOILING_POINT_DEGC_TEST_PRED>
317.626

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.82E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.187

>  <DEVTOX_TEST_PRED>
0.796

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000293765

>  <FLASH_POINT_DEGC_TEST_PRED>
151.462

>  <MELTING_POINT_DEGC_TEST_PRED>
100.462

>  <AMES_MUTAGENICITY_TEST_PRED>
0.754

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000508159

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
29.2415

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.51E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.0113501

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.31E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3.7279

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.65617

>  <BOILING_POINT_DEGC_OPERA_PRED>
291.456

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.94E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0892522

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.89491

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
39.9555

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
0.672203

>  <MELTING_POINT_DEGC_OPERA_PRED>
114.515

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.03E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0270837

$$$$
Promecarb
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.732 -1.5 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 N 0.866 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 4.3301 -2.0 0.0 0
M  V30 10 C 5.1961 -0.5 0.0 0
M  V30 11 C 5.1961 -1.5 0.0 0
M  V30 12 C 4.3301 -3.0 0.0 0
M  V30 13 C 6.0621 0.0 0.0 0
M  V30 14 C 3.4641 -3.5 0.0 0
M  V30 15 C 5.1961 -3.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 10 11
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
273

>  <NAME>
Promecarb

>  <Molecular Formula>
C12H17NO2

>  <Monoisotopic Mass>
207.125929

>  <SMILES>
CNC(=O)OC1=CC(=CC(C)=C1)C(C)C

>  <InChI>
InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)

>  <InChIKey>
DTAPQAJKAFRNJB-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenyl methylcarbamates

>  <Parent Level 1>
Phenyl methylcarbamates

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.9062

>  <cLogS>
-3.31

>  <Druglikeness>
-3.2855

>  <NP-class probability>
0.45

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)OC1=CC(=CC(C)=C1)C(C)C

>  <MS_READY_InChI>
InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)

>  <QSAR_READY_SMILES>
CNC(=O)OC1=CC(=CC(C)=C1)C(C)C

>  <QSAR_READY_InChI>
InChI=1S/C12H17NO2/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4/h5-8H,1-4H3,(H,13,14)

>  <DTXSID>
DTXSID4037617

>  <DTXCID>
DTXCID2017617

>  <CASRN>
2631-37-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.90E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
6.74528

>  <BOILING_POINT_DEGC_TEST_PRED>
300.252

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.79E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.025

>  <DEVTOX_TEST_PRED>
0.905

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.85E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
128.248

>  <MELTING_POINT_DEGC_TEST_PRED>
73.912

>  <AMES_MUTAGENICITY_TEST_PRED>
0.611

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000524807

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000110662

>  <VISCOSITY_CP_CP_TEST_PRED>
28.9068

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.52E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00102094

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.41E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
9.4768

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.44947

>  <BOILING_POINT_DEGC_OPERA_PRED>
279.831

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.44E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.253581

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.28185

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
299.294

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.0966

>  <MELTING_POINT_DEGC_OPERA_PRED>
86.4714

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.03E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000442491

$$$$
Fenoxycarb
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 O 5.1961 -0.5 0.0 0
M  V30 4 N 3.4641 -0.5 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 6.9282 -0.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 0.866 0.0 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 C -0.866 0.0 0.0 0
M  V30 12 C 0.0 -1.4999 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C -1.732 -1.4999 0.0 0
M  V30 16 O -2.598 -1.9999 0.0 0
M  V30 17 C -2.598 -2.9999 0.0 0
M  V30 18 C -3.4641 -3.4999 0.0 0
M  V30 19 C -1.732 -3.4999 0.0 0
M  V30 20 C -3.4641 -4.4999 0.0 0
M  V30 21 C -1.732 -4.4999 0.0 0
M  V30 22 C -2.598 -4.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 14 15
M  V30 23 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
274

>  <NAME>
Fenoxycarb

>  <Molecular Formula>
C17H19NO4

>  <Monoisotopic Mass>
301.131409

>  <SMILES>
CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1

>  <InChI>
InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)

>  <InChIKey>
HJUFTIJOISQSKQ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylethers

>  <Parent Level 1>
Diphenylethers

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.0847

>  <cLogS>
-4.613

>  <Druglikeness>
-14.108

>  <NP-class probability>
0.14

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1

>  <MS_READY_InChI>
InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)

>  <QSAR_READY_SMILES>
CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)

>  <DTXSID>
DTXSID7032393

>  <DTXCID>
DTXCID5012393

>  <CASRN>
72490-01-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.91E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
21.2814

>  <BOILING_POINT_DEGC_TEST_PRED>
387.435

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.76E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.199

>  <DEVTOX_TEST_PRED>
0.858

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.64E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
237.462

>  <MELTING_POINT_DEGC_TEST_PRED>
73.721

>  <AMES_MUTAGENICITY_TEST_PRED>
0.632

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00671429

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.62E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.80E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.67E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
18.2541

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.14604

>  <BOILING_POINT_DEGC_OPERA_PRED>
315.079

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.86E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.445006

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.9359

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1000.64

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.29686

>  <MELTING_POINT_DEGC_OPERA_PRED>
53.3842

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.24E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.08E-05

$$$$
Indoxacarb
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 36 39 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.6242 5.2187 0.0 0
M  V30 2 C 6.2175 4.3052 0.0 0
M  V30 3 C 6.8053 3.4962 0.0 0
M  V30 4 C 5.223 4.2007 0.0 0
M  V30 5 C 6.3985 2.5826 0.0 0
M  V30 6 C 4.8162 3.2871 0.0 0
M  V30 7 C 5.404 2.4781 0.0 0
M  V30 8 C 6.8053 1.6691 0.0 0
M  V30 9 C 5.1961 1.5 0.0 0
M  V30 10 C 6.0621 1.0 0.0 0 CFG=1
M  V30 11 N 4.3301 1.0 0.0 0
M  V30 12 O 6.0621 0.0 0.0 0
M  V30 13 C 6.9757 0.5932 0.0 0
M  V30 14 N 4.3301 0.0 0.0 0
M  V30 15 C 5.1961 -0.4999 0.0 0
M  V30 16 O 7.7847 1.181 0.0 0
M  V30 17 O 7.0802 -0.4012 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 7.9937 -0.8079 0.0 0
M  V30 20 O 3.4641 -1.5 0.0 0
M  V30 21 N 2.598 0.0 0.0 0
M  V30 22 C 2.598 1.0 0.0 0
M  V30 23 C 1.732 -0.5 0.0 0
M  V30 24 C 3.4641 1.5 0.0 0
M  V30 25 C 1.732 1.5 0.0 0
M  V30 26 O 1.732 -1.5 0.0 0
M  V30 27 O 0.866 0.0 0.0 0
M  V30 28 C 3.4641 2.5 0.0 0
M  V30 29 C 1.732 2.5 0.0 0
M  V30 30 C 0.0 -0.5 0.0 0
M  V30 31 C 2.598 3.0 0.0 0
M  V30 32 O 2.598 4.0 0.0 0
M  V30 33 C 1.732 4.5 0.0 0
M  V30 34 F 1.232 3.6339 0.0 0
M  V30 35 F 0.866 5.0 0.0 0
M  V30 36 F 2.232 5.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 10 8
M  V30 10 2 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13 CFG=1
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 24 28
M  V30 28 2 25 29
M  V30 29 1 27 30
M  V30 30 2 28 31
M  V30 31 1 31 32
M  V30 32 1 32 33
M  V30 33 1 33 34
M  V30 34 1 33 35
M  V30 35 1 33 36
M  V30 36 1 6 7
M  V30 37 1 9 10
M  V30 38 1 14 15
M  V30 39 1 29 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
275

>  <NAME>
Indoxacarb

>  <Molecular Formula>
C22H17N3O7ClF3

>  <Monoisotopic Mass>
527.070713

>  <SMILES>
COC(=O)N(C(=O)N1CO[C@]2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1

>  <InChI>
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m0/s1

>  <InChIKey>
VBCVPMMZEGZULK-NRFANRHFSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenylcarbamic acid esters

>  <Parent Level 1>
Phenylcarbamic acid esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.5389

>  <cLogS>
-6.859

>  <Druglikeness>
-8.326

>  <NP-class probability>
0.05

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC(=O)N(C(=O)N1COC2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1

>  <MS_READY_InChI>
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m1/s1

>  <QSAR_READY_SMILES>
COC(=O)N(C(=O)N1COC2(CC3=C(C=CC(Cl)=C3)C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3/t21-/m1/s1

>  <DTXSID>
DTXSID1032690

>  <DTXCID>
DTXCID9012690

>  <CASRN>
173584-44-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.92E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
36.7282

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.39E-08

>  <DENSITY_G/CM^3_TEST_PRED>
1.618

>  <DEVTOX_TEST_PRED>
1.1

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.11E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
314.755

>  <MELTING_POINT_DEGC_TEST_PRED>
163.757

>  <AMES_MUTAGENICITY_TEST_PRED>
0.589

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00077983

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
8.99E-11

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.11E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.08E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
4.58268

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.69196

>  <BOILING_POINT_DEGC_OPERA_PRED>
349.973

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.16E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
6.27325

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6823

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
4317.56

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.64653

>  <MELTING_POINT_DEGC_OPERA_PRED>
140.45

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.35E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.83E-07

$$$$
Ametryn
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 3.0 0.0 0
M  V30 4 N 2.598 1.0 0.0 0
M  V30 5 N 4.3301 1.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 N 3.4641 -0.4999 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 5.1961 -1.5 0.0 0
M  V30 13 C 0.866 1.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
276

>  <NAME>
Ametryn

>  <Molecular Formula>
C9H17N5S

>  <Monoisotopic Mass>
227.120465

>  <SMILES>
CCNC1=NC(SC)=NC(NC(C)C)=N1

>  <InChI>
InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

>  <InChIKey>
RQVYBGPQFYCBGX-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Triazines

>  <Subclass>
1,3,5-triazines

>  <Parent Level 1>
Methylthio-s-triazines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.8969

>  <cLogS>
-3.246

>  <Druglikeness>
1.3861

>  <NP-class probability>
0.06

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCNC1=NC(SC)=NC(NC(C)C)=N1

>  <MS_READY_InChI>
InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

>  <QSAR_READY_SMILES>
CCNC1=NC(SC)=NC(NC(C)C)=N1

>  <QSAR_READY_InChI>
InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)

>  <DTXSID>
DTXSID1023869

>  <DTXCID>
DTXCID303869

>  <CASRN>
834-12-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.23E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
5.28445

>  <BOILING_POINT_DEGC_TEST_PRED>
360.753

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.13E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.175

>  <DEVTOX_TEST_PRED>
0.608

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.01E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
186.304

>  <MELTING_POINT_DEGC_TEST_PRED>
87.819

>  <AMES_MUTAGENICITY_TEST_PRED>
0.207

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00456037

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
8.71E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00110662

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.50E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
6.50732

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35341

>  <BOILING_POINT_DEGC_OPERA_PRED>
344.987

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.34E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.138197

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.06819

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
389.067

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.9793

>  <MELTING_POINT_DEGC_OPERA_PRED>
88.05

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.73E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000901246

$$$$
Azoxystrobin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 30 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -2.25 0.0 0
M  V30 2 C 5.1961 -0.75 0.0 0
M  V30 3 O 6.4951 0.0 0.0 0
M  V30 4 C 3.8971 0.0 0.0 0
M  V30 5 C 7.7942 -0.75 0.0 0
M  V30 6 C 3.8971 1.5 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 5.1961 2.25 0.0 0
M  V30 9 C 2.598 2.2499 0.0 0
M  V30 10 O 1.299 0.0 0.0 0
M  V30 11 O 6.4951 1.4999 0.0 0
M  V30 12 C 5.1961 3.75 0.0 0
M  V30 13 C 2.598 3.7499 0.0 0
M  V30 14 C 0.0 -0.75 0.0 0
M  V30 15 C 7.7942 2.2499 0.0 0
M  V30 16 C 3.8971 4.5 0.0 0
M  V30 17 N 9.0932 1.4999 0.0 0
M  V30 18 C 7.7942 3.7499 0.0 0
M  V30 19 C 10.3923 2.2499 0.0 0
M  V30 20 C 9.0932 4.4999 0.0 0
M  V30 21 N 10.3923 3.7499 0.0 0
M  V30 22 O 9.0932 5.9999 0.0 0
M  V30 23 C 7.7942 6.7499 0.0 0
M  V30 24 C 7.7942 8.2499 0.0 0
M  V30 25 C 6.4951 6.0 0.0 0
M  V30 26 C 9.0932 8.9999 0.0 0
M  V30 27 C 6.4951 9.0 0.0 0
M  V30 28 C 5.1961 6.75 0.0 0
M  V30 29 N 10.3923 9.7499 0.0 0
M  V30 30 C 5.1961 8.25 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 20 22
M  V30 22 1 22 23
M  V30 23 2 23 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 2 25 28
M  V30 28 3 26 29
M  V30 29 2 27 30
M  V30 30 1 13 16
M  V30 31 1 20 21
M  V30 32 1 28 30
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
277

>  <NAME>
Azoxystrobin

>  <Molecular Formula>
C22H17N3O5

>  <Monoisotopic Mass>
403.116822

>  <SMILES>
CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1

>  <InChI>
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3

>  <InChIKey>
WFDXOXNFNRHQEC-GHRIWEEISA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenyl-beta-methoxyacrylates

>  <Parent Level 1>
Phenyl-beta-methoxyacrylates

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.9412

>  <cLogS>
-7.072

>  <Druglikeness>
-6.5997

>  <NP-class probability>
0.29

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC=C(C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1

>  <MS_READY_InChI>
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3

>  <QSAR_READY_SMILES>
COC=C(C(=O)OC)C1=CC=CC=C1OC1=CC(OC2=CC=CC=C2C#N)=NC=N1

>  <QSAR_READY_InChI>
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3

>  <DTXSID>
DTXSID0032520

>  <DTXCID>
DTXCID8012520

>  <CASRN>
131860-33-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.62E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
474.033

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
9.20E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.341

>  <DEVTOX_TEST_PRED>
0.961

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.22E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
269.559

>  <MELTING_POINT_DEGC_TEST_PRED>
121.192

>  <AMES_MUTAGENICITY_TEST_PRED>
0.199

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00105196

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
5.13E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
9.42E-11

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.54E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.68E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
12.6901

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.68791

>  <BOILING_POINT_DEGC_OPERA_PRED>
359.044

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.38E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
2.3119

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6865

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
5514.34

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.50285

>  <MELTING_POINT_DEGC_OPERA_PRED>
115.99

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
8.33E-13

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.57E-05

$$$$
Benalaxyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.3301 -1.9999 0.0 0
M  V30 2 C 3.4641 -1.5 0.0 0
M  V30 3 O 2.598 -2.0 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 5 C 2.598 -3.0 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 1.5 0.0 0
M  V30 11 C 1.732 1.4999 0.0 0
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 3.4641 2.5 0.0 0
M  V30 15 C 4.3301 0.9999 0.0 0
M  V30 16 C 1.732 2.5 0.0 0
M  V30 17 C 0.866 1.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 2.598 3.0 0.0 0
M  V30 20 C -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=1
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 16 19
M  V30 25 1 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
278

>  <NAME>
Benalaxyl

>  <Molecular Formula>
C20H23NO3

>  <Monoisotopic Mass>
325.167794

>  <SMILES>
COC(=O)C(C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C

>  <InChI>
InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1

>  <InChIKey>
CJPQIRJHIZUAQP-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Alpha amino acid esters

>  <cLogP>
3.6596

>  <cLogS>
-4.038

>  <Druglikeness>
-1.8591

>  <NP-class probability>
0.23

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC(=O)C(C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C

>  <MS_READY_InChI>
InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1

>  <QSAR_READY_SMILES>
COC(=O)C(C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C

>  <QSAR_READY_InChI>
InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1

>  <DTXSID>
DTXSID3041619

>  <DTXCID>
DTXCID1021619

>  <CASRN>
71626-11-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.82E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
76.3836

>  <BOILING_POINT_DEGC_TEST_PRED>
402.798

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.59E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.1

>  <DEVTOX_TEST_PRED>
0.736

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.67E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
214.232

>  <MELTING_POINT_DEGC_TEST_PRED>
95.634

>  <AMES_MUTAGENICITY_TEST_PRED>
0.152

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00331894

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
147.736

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.38E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
76.0326

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.42E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.06E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.10E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
59.9447

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35688

>  <BOILING_POINT_DEGC_OPERA_PRED>
378.305

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.30E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.472165

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.526

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
3457.81

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.4007

>  <MELTING_POINT_DEGC_OPERA_PRED>
79.0252

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
9.87E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000103321

$$$$
Benzoximate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 -3.5 0.0 0
M  V30 2 C 2.598 -3.0 0.0 0
M  V30 3 C 2.598 -2.0 0.0 0
M  V30 4 C 3.4641 -3.5 0.0 0
M  V30 5 O 1.732 -1.5 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 4.3301 -3.0 0.0 0
M  V30 8 C 0.866 -2.0 0.0 0
M  V30 9 C 4.3301 -1.9999 0.0 0
M  V30 10 C 3.4641 -0.5 0.0 0
M  V30 11 O 5.1961 -1.4999 0.0 0
M  V30 12 O 4.3301 0.0 0.0 0
M  V30 13 N 2.598 0.0 0.0 0
M  V30 14 C 5.1961 -0.4999 0.0 0
M  V30 15 C 4.3301 0.9999 0.0 0
M  V30 16 O 1.732 -0.5 0.0 0
M  V30 17 O 3.4641 1.5 0.0 0
M  V30 18 C 5.1961 1.4999 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 6.0621 0.9999 0.0 0
M  V30 21 C 5.1961 2.4999 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 C 6.9282 1.4999 0.0 0
M  V30 24 C 6.0621 2.9999 0.0 0
M  V30 25 C 6.9282 2.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 10 13 CFG=2
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 18 20
M  V30 20 1 18 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 2 21 24
M  V30 24 2 23 25
M  V30 25 1 7 9
M  V30 26 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
279

>  <NAME>
Benzoximate

>  <Molecular Formula>
C18H18NO5Cl

>  <Monoisotopic Mass>
363.087351

>  <SMILES>
CCON=C(OC(=O)C1=CC=CC=C1)C1=C(OC)C=CC(Cl)=C1OC

>  <InChI>
InChI=1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3

>  <InChIKey>
BZMIHNKNQJJVRO-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzyloxycarbonyls

>  <Parent Level 1>
Benzyloxycarbonyls

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.7701

>  <cLogS>
-4.66

>  <Druglikeness>
-0.5815

>  <NP-class probability>
0.05

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCON=C(OC(=O)C1=CC=CC=C1)C1=C(OC)C=CC(Cl)=C1OC

>  <MS_READY_InChI>
InChI=1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3

>  <QSAR_READY_SMILES>
CCON=C(OC(=O)C1=CC=CC=C1)C1=C(OC)C=CC(Cl)=C1OC

>  <QSAR_READY_InChI>
InChI=1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3

>  <DTXSID>
DTXSID8041660

>  <DTXCID>
DTXCID20810108

>  <CASRN>
29104-30-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.75E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
52.723

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.85E-06

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
0.843

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
68.751

>  <AMES_MUTAGENICITY_TEST_PRED>
0.325

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0108643

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.54E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.13E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.73E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
341.638

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.29554

>  <BOILING_POINT_DEGC_OPERA_PRED>
371.687

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.18E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
1.27983

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.97724

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
580.146

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.72849

>  <MELTING_POINT_DEGC_OPERA_PRED>
73.021

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.35E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
8.24E-05

$$$$
Boscalid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 -1.4999 0.0 0
M  V30 2 C 3.4641 -0.4999 0.0 0
M  V30 3 N 4.3301 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 C 4.3301 1.0 0.0 0
M  V30 6 C 1.732 -0.5 0.0 0
M  V30 7 C 2.598 1.0 0.0 0
M  V30 8 C 3.4641 1.5 0.0 0
M  V30 9 O 1.732 -1.5 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -0.866 1.0 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C 0.0 1.4999 0.0 0
M  V30 18 C -1.732 1.5 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 C 0.0 2.4999 0.0 0
M  V30 21 C -1.732 2.5 0.0 0
M  V30 22 C -0.866 3.0 0.0 0
M  V30 23 Cl -0.866 4.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 20 22
M  V30 22 1 22 23
M  V30 23 1 7 8
M  V30 24 1 16 19
M  V30 25 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
280

>  <NAME>
Boscalid

>  <Molecular Formula>
C18H12N2OCl2

>  <Monoisotopic Mass>
342.032667

>  <SMILES>
ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1

>  <InChI>
InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)

>  <InChIKey>
WYEMLYFITZORAB-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Anilides

>  <Parent Level 1>
Aromatic anilides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.7748

>  <cLogS>
-5.654

>  <Druglikeness>
0.80975

>  <NP-class probability>
0

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1

>  <MS_READY_InChI>
InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)

>  <QSAR_READY_SMILES>
ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)

>  <DTXSID>
DTXSID6034392

>  <DTXCID>
DTXCID4014392

>  <CASRN>
188425-85-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.89E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
107.152

>  <BOILING_POINT_DEGC_TEST_PRED>
446.25

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.19E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.396

>  <DEVTOX_TEST_PRED>
0.762

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.15E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
258.832

>  <MELTING_POINT_DEGC_TEST_PRED>
178.222

>  <AMES_MUTAGENICITY_TEST_PRED>
0.516

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00933254

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
9.08E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.04E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.53E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.06E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
776.497

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.99313

>  <BOILING_POINT_DEGC_OPERA_PRED>
396.779

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.67E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
1.41339

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.3441

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1557.27

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.96055

>  <MELTING_POINT_DEGC_OPERA_PRED>
177.632

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.17E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.06E-05

$$$$
Butafenacil
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 11.6913 1.5 0.0 0
M  V30 2 C 11.6913 0.0 0.0 0
M  V30 3 C 10.3923 -0.75 0.0 0
M  V30 4 C 12.9903 -0.75 0.0 0
M  V30 5 C 9.0932 0.0 0.0 0
M  V30 6 C 10.3923 -2.25 0.0 0
M  V30 7 C 12.9903 -2.25 0.0 0
M  V30 8 O 9.0932 1.5 0.0 0
M  V30 9 O 7.7942 -0.75 0.0 0
M  V30 10 C 11.6913 -3.0 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 N 11.6913 -4.5 0.0 0
M  V30 13 C 5.1961 -0.75 0.0 0
M  V30 14 C 7.2452 1.299 0.0 0
M  V30 15 C 5.7451 1.299 0.0 0
M  V30 16 C 10.3923 -5.25 0.0 0
M  V30 17 C 12.9903 -5.25 0.0 0
M  V30 18 O 5.1961 -2.25 0.0 0
M  V30 19 O 3.8971 0.0 0.0 0
M  V30 20 O 9.0932 -4.5 0.0 0
M  V30 21 N 10.3923 -6.75 0.0 0
M  V30 22 O 14.2894 -4.5 0.0 0
M  V30 23 C 12.9903 -6.75 0.0 0
M  V30 24 C 2.598 -0.75 0.0 0
M  V30 25 C 11.6913 -7.5 0.0 0
M  V30 26 C 9.0932 -7.5 0.0 0
M  V30 27 C 1.299 0.0 0.0 0
M  V30 28 C 11.6913 -9.0 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 30 F 13.1913 -9.0 0.0 0
M  V30 31 F 11.6913 -10.5 0.0 0
M  V30 32 F 10.1913 -9.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 2 13 18
M  V30 18 1 13 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 17 22
M  V30 22 1 17 23
M  V30 23 1 19 24
M  V30 24 1 21 25
M  V30 25 1 21 26
M  V30 26 1 24 27
M  V30 27 1 25 28
M  V30 28 2 27 29
M  V30 29 1 28 30
M  V30 30 1 28 31
M  V30 31 1 28 32
M  V30 32 1 7 10
M  V30 33 2 23 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
281

>  <NAME>
Butafenacil

>  <Molecular Formula>
C20H18N2O6ClF3

>  <Monoisotopic Mass>
474.080549

>  <SMILES>
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(C(=O)OC(C)(C)C(=O)OCC=C)=C(Cl)C=C1

>  <InChI>
InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3

>  <InChIKey>
JEDYYFXHPAIBGR-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzoic acids and derivatives

>  <Parent Level 1>
Benzoic acid esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.6052

>  <cLogS>
-5.145

>  <Druglikeness>
-16.647

>  <NP-class probability>
0.03

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(C(=O)OC(C)(C)C(=O)OCC=C)=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3

>  <QSAR_READY_SMILES>
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(C(=O)OC(C)(C)C(=O)OCC=C)=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C20H18ClF3N2O6/c1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-7,9-10H,1,8H2,2-4H3

>  <DTXSID>
DTXSID9034365

>  <DTXCID>
DTXCID7014365

>  <CASRN>
134605-64-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.47E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
8.18465

>  <BOILING_POINT_DEGC_TEST_PRED>
505.35

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
9.42E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.476

>  <DEVTOX_TEST_PRED>
1.204

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.33E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
304.329

>  <MELTING_POINT_DEGC_TEST_PRED>
115.958

>  <AMES_MUTAGENICITY_TEST_PRED>
0.276

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00034914

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.39E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.61E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
8.56E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
5.63333

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.13309

>  <BOILING_POINT_DEGC_OPERA_PRED>
358.555

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.92E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
8.50716

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6851

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
129.654

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.14733

>  <MELTING_POINT_DEGC_OPERA_PRED>
62.8218

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.90E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.10E-05

$$$$
Carbetamide
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 O 4.3301 0.0 0.0 0
M  V30 4 N 6.0621 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 2.598 0.0 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 C 6.9282 -1.5 0.0 0
M  V30 10 C 7.7942 0.0 0.0 0
M  V30 11 O 2.598 1.0 0.0 0
M  V30 12 N 1.732 -0.5 0.0 0
M  V30 13 C 7.7942 -2.0 0.0 0
M  V30 14 C 8.6602 -0.5 0.0 0
M  V30 15 C 0.866 0.0 0.0 0
M  V30 16 C 8.6602 -1.4999 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 5 3 CFG=1
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 15 17
M  V30 17 1 14 16
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 5)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
282

>  <NAME>
Carbetamide

>  <Molecular Formula>
C12H16N2O3

>  <Monoisotopic Mass>
236.116093

>  <SMILES>
CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1

>  <InChI>
InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1

>  <InChIKey>
AMRQXHFXNZFDCH-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenylcarbamic acid esters

>  <Parent Level 1>
Phenylcarbamic acid esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.4158

>  <cLogS>
-2.718

>  <Druglikeness>
-12.08

>  <NP-class probability>
0.09

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1

>  <QSAR_READY_SMILES>
CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m0/s1

>  <DTXSID>
DTXSID7041756

>  <DTXCID>
DTXCID5021756

>  <CASRN>
16118-49-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.26E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
2.5704

>  <BOILING_POINT_DEGC_TEST_PRED>
347.588

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.29E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.153

>  <DEVTOX_TEST_PRED>
0.694

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.08E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
202.068

>  <MELTING_POINT_DEGC_TEST_PRED>
113.174

>  <AMES_MUTAGENICITY_TEST_PRED>
0.814

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00133045

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
124.165

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.89E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00120504

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.88E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
2.30097

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54387

>  <BOILING_POINT_DEGC_OPERA_PRED>
269.835

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.13E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.143187

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.04918

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
229.071

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.29522

>  <MELTING_POINT_DEGC_OPERA_PRED>
119.032

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.56E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0144914

$$$$
Carfentrazone-ethyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 1.0 0.0 0
M  V30 2 C 6.0621 0.0 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 C 6.9282 -0.4999 0.0 0
M  V30 5 C 5.1961 -1.4999 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 6.9282 -1.4999 0.0 0
M  V30 8 C 6.0621 -1.9999 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0 CFG=2
M  V30 10 F 7.7942 -1.9999 0.0 0
M  V30 11 N 6.0621 -3.0 0.0 0
M  V30 12 Cl 3.4641 -1.5 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 N 5.2531 -3.5877 0.0 0
M  V30 15 C 6.8711 -3.5877 0.0 0
M  V30 16 O 2.598 1.0 0.0 0
M  V30 17 O 1.732 -0.5 0.0 0
M  V30 18 C 5.5621 -4.5388 0.0 0
M  V30 19 O 7.8222 -3.2787 0.0 0
M  V30 20 N 6.5621 -4.5388 0.0 0
M  V30 21 C 0.866 0.0 0.0 0
M  V30 22 C 4.9743 -5.3478 0.0 0
M  V30 23 C 7.1499 -5.3478 0.0 0
M  V30 24 C 0.0 -0.5 0.0 0
M  V30 25 F 6.7432 -6.2614 0.0 0
M  V30 26 F 8.1444 -5.2433 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 9 6
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12 CFG=3
M  V30 12 1 9 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 13 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 2 15 19
M  V30 19 1 15 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 21 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 7 8
M  V30 27 1 18 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
283

>  <NAME>
Carfentrazone-ethyl

>  <Molecular Formula>
C15H14N3O3Cl2F3

>  <Monoisotopic Mass>
411.03643

>  <SMILES>
CCOC(=O)C(Cl)CC1=C(Cl)C=C(F)C(=C1)N1N=C(C)N(C(F)F)C1=O

>  <InChI>
InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3/t10-/m0/s1

>  <InChIKey>
MLKCGVHIFJBRCD-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Azoles

>  <Subclass>
Triazoles

>  <Parent Level 1>
Phenyltriazoles

>  <Parent Level 2>
Phenyl-1,2,4-triazoles

>  <Parent Level 3>


>  <cLogP>
3.7252

>  <cLogS>
-4.607

>  <Druglikeness>
-6.3519

>  <NP-class probability>
0.04

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCOC(=O)C(Cl)CC1=C(Cl)C=C(F)C(=C1)N1N=C(C)N(C(F)F)C1=O

>  <MS_READY_InChI>
InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3/t10-/m0/s1

>  <QSAR_READY_SMILES>
CCOC(=O)C(Cl)CC1=C(Cl)C=C(F)C(=C1)N1N=C(C)N(C(F)F)C1=O

>  <QSAR_READY_InChI>
InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3/t10-/m0/s1

>  <DTXSID>
DTXSID4032532

>  <DTXCID>
DTXCID2012532

>  <CASRN>
128639-02-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.25E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
9.86279

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.14E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.593

>  <DEVTOX_TEST_PRED>
1.163

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
235.033

>  <MELTING_POINT_DEGC_TEST_PRED>
135.454

>  <AMES_MUTAGENICITY_TEST_PRED>
0.679

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00405509

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.58E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.12E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.16E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
192.141

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.88739

>  <BOILING_POINT_DEGC_OPERA_PRED>
352.496

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.24E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
4.52345

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.6425

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1193.19

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.36057

>  <MELTING_POINT_DEGC_OPERA_PRED>
-21.9765

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.20E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
5.37E-05

$$$$
Fenhexamid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 4.3301 1.0 0.0 0
M  V30 5 Cl 1.732 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 O 5.1961 1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0
M  V30 10 C 3.4641 -0.4999 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C 0.866 -1.0 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 1 6 9
M  V30 9 2 6 10
M  V30 10 1 9 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 8 10
M  V30 20 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
284

>  <NAME>
Fenhexamid

>  <Molecular Formula>
C14H17NO2Cl2

>  <Monoisotopic Mass>
301.063633

>  <SMILES>
CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1

>  <InChI>
InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)

>  <InChIKey>
VDLGAVXLJYLFDH-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Anilides

>  <Parent Level 1>
Anilides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.9052

>  <cLogS>
-4.637

>  <Druglikeness>
-1.435

>  <NP-class probability>
0.05

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1

>  <MS_READY_InChI>
InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)

>  <QSAR_READY_SMILES>
CC1(CCCCC1)C(=O)NC1=C(Cl)C(Cl)=C(O)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)

>  <DTXSID>
DTXSID3032549

>  <DTXCID>
DTXCID1012549

>  <CASRN>
126833-17-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.76E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
44.8745

>  <BOILING_POINT_DEGC_TEST_PRED>
413.678

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.09E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.375

>  <DEVTOX_TEST_PRED>
0.874

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.24E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
223.926

>  <MELTING_POINT_DEGC_TEST_PRED>
168.026

>  <AMES_MUTAGENICITY_TEST_PRED>
0.396

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00410204

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
150.175

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
7.64E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
103.753

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.78E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000018281

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.70E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
95.8645

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
6.36354

>  <BOILING_POINT_DEGC_OPERA_PRED>
333.322

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.59E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.707635

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.2171

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
4716.54

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.51253

>  <MELTING_POINT_DEGC_OPERA_PRED>
221.12

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.44E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.66E-05

$$$$
Flutolanil
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 1.232 0.6339 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 F 0.866 1.9999 0.0 0
M  V30 4 F 2.232 2.366 0.0 0
M  V30 5 C 2.598 1.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 3.4641 1.4999 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 4.3301 1.0 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 N 0.866 0.0 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 O -2.598 0.0 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 C -2.598 1.0 0.0 0
M  V30 22 C -1.732 1.5 0.0 0
M  V30 23 C -3.4641 1.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 2 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 12 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 1 17 19
M  V30 19 2 17 20
M  V30 20 1 19 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 10 13
M  V30 24 1 18 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
285

>  <NAME>
Flutolanil

>  <Molecular Formula>
C17H16NO2F3

>  <Monoisotopic Mass>
323.113313

>  <SMILES>
CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1

>  <InChI>
InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)

>  <InChIKey>
PTCGDEVVHUXTMP-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Anilides

>  <Parent Level 1>
Aromatic anilides

>  <Parent Level 2>
Benzanilides

>  <Parent Level 3>


>  <cLogP>
4.351

>  <cLogS>
-4.602

>  <Druglikeness>
-7.0156

>  <NP-class probability>
0

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1

>  <MS_READY_InChI>
InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)

>  <QSAR_READY_SMILES>
CC(C)OC1=CC(NC(=O)C2=C(C=CC=C2)C(F)(F)F)=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)

>  <DTXSID>
DTXSID8024109

>  <DTXCID>
DTXCID204109

>  <CASRN>
66332-96-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.42E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
63.8263

>  <BOILING_POINT_DEGC_TEST_PRED>
396.836

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.00E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.303

>  <DEVTOX_TEST_PRED>
0.939

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.68E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
209.38

>  <MELTING_POINT_DEGC_TEST_PRED>
120.327

>  <AMES_MUTAGENICITY_TEST_PRED>
0.17

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00642688

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.36E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.39E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.57E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.37E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
19.54

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54291

>  <BOILING_POINT_DEGC_OPERA_PRED>
321.796

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.13E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.245715

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.761

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1573.6

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.70202

>  <MELTING_POINT_DEGC_OPERA_PRED>
104.543

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.89E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.44E-05

$$$$
Furalaxyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.5683 1.5169 0.0 0
M  V30 2 C 6.5683 0.0 0.0 0
M  V30 3 N 5.2547 -0.7584 0.0 0
M  V30 4 C 7.882 -0.7584 0.0 0
M  V30 5 C 5.2547 -2.2753 0.0 0
M  V30 6 C 3.941 0.0 0.0 0 CFG=2
M  V30 7 O 9.2678 -0.1414 0.0 0
M  V30 8 C 8.1903 -2.2592 0.0 0
M  V30 9 C 3.941 -3.0338 0.0 0
M  V30 10 C 6.5683 -3.0338 0.0 0
M  V30 11 C 3.941 1.5169 0.0 0
M  V30 12 C 2.6273 -0.7584 0.0 0
M  V30 13 C 10.2828 -1.2687 0.0 0
M  V30 14 C 9.5243 -2.5824 0.0 0
M  V30 15 C 3.941 -4.5507 0.0 0
M  V30 16 C 2.6273 -2.2753 0.0 0
M  V30 17 C 6.5683 -4.5507 0.0 0
M  V30 18 C 7.5826 -2.291 0.0 0
M  V30 19 O 2.6273 2.2753 0.0 0
M  V30 20 O 5.2547 2.2753 0.0 0
M  V30 21 C 5.2547 -5.3091 0.0 0
M  V30 22 C 5.2547 3.7922 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3 CFG=1
M  V30 6 1 4 7
M  V30 7 2 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 6 11
M  V30 11 1 6 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 1 10 18
M  V30 18 2 11 19
M  V30 19 1 11 20
M  V30 20 2 15 21
M  V30 21 1 20 22
M  V30 22 2 13 14
M  V30 23 1 17 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
286

>  <NAME>
Furalaxyl

>  <Molecular Formula>
C17H19NO4

>  <Monoisotopic Mass>
301.131409

>  <SMILES>
COC(=O)C(C)N(C(=O)C1=CC=CO1)C1=C(C)C=CC=C1C

>  <InChI>
InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3/t13-/m0/s1

>  <InChIKey>
CIEXPHRYOLIQQD-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Anilides

>  <Parent Level 1>
Aromatic anilides

>  <Parent Level 2>
Furanilides

>  <Parent Level 3>
2-furanilides

>  <cLogP>
2.8502

>  <cLogS>
-3.755

>  <Druglikeness>
-1.4031

>  <NP-class probability>
0.11

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC(=O)C(C)N(C(=O)C1=CC=CO1)C1=C(C)C=CC=C1C

>  <MS_READY_InChI>
InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3/t13-/m0/s1

>  <QSAR_READY_SMILES>
COC(=O)C(C)N(C(=O)C1=CC=CO1)C1=C(C)C=CC=C1C

>  <QSAR_READY_InChI>
InChI=1S/C17H19NO4/c1-11-7-5-8-12(2)15(11)18(13(3)17(20)21-4)16(19)14-9-6-10-22-14/h5-10,13H,1-4H3/t13-/m0/s1

>  <DTXSID>
DTXSID4047543

>  <DTXCID>
DTXCID2027543

>  <CASRN>
57646-30-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.24E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
120.781

>  <BOILING_POINT_DEGC_TEST_PRED>
375.86

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
9.55E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.179

>  <DEVTOX_TEST_PRED>
0.589

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.05E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
196.588

>  <MELTING_POINT_DEGC_TEST_PRED>
104.927

>  <AMES_MUTAGENICITY_TEST_PRED>
0.336

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00396278

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000054325

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.52E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
9.35E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.06E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
16.8936

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.65365

>  <BOILING_POINT_DEGC_OPERA_PRED>
354.252

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.50E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.151864

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.58138

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
739.219

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.61042

>  <MELTING_POINT_DEGC_OPERA_PRED>
69.9723

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
5.23E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000748359

$$$$
Kresoxim-methyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 -2.25 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 O 1.299 0.0 0.0 0
M  V30 4 C 3.8971 0.0 0.0 0
M  V30 5 C 0.0 -0.75 0.0 0
M  V30 6 N 5.1961 -0.7499 0.0 0
M  V30 7 C 3.8971 1.5 0.0 0
M  V30 8 O 6.4951 0.0 0.0 0
M  V30 9 C 5.1961 2.25 0.0 0
M  V30 10 C 2.598 2.2499 0.0 0
M  V30 11 C 7.7942 -0.7499 0.0 0
M  V30 12 C 5.1961 3.75 0.0 0
M  V30 13 C 6.4951 1.5 0.0 0
M  V30 14 C 2.598 3.75 0.0 0
M  V30 15 C 3.8971 4.5 0.0 0
M  V30 16 O 7.7942 2.25 0.0 0
M  V30 17 C 9.0932 1.5 0.0 0
M  V30 18 C 10.3923 2.25 0.0 0
M  V30 19 C 9.0932 0.0 0.0 0
M  V30 20 C 11.6913 1.5 0.0 0
M  V30 21 C 10.3923 3.75 0.0 0
M  V30 22 C 10.3923 -0.7499 0.0 0
M  V30 23 C 11.6913 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 2 12 15
M  V30 15 1 13 16
M  V30 16 1 16 17
M  V30 17 2 17 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 18 21
M  V30 21 2 19 22
M  V30 22 2 20 23
M  V30 23 1 14 15
M  V30 24 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
287

>  <NAME>
Kresoxim-methyl

>  <Molecular Formula>
C18H19NO4

>  <Monoisotopic Mass>
313.131409

>  <SMILES>
CO\N=C(\C(=O)OC)C1=C(COC2=C(C)C=CC=C2)C=CC=C1

>  <InChI>
InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3

>  <InChIKey>
ZOTBXTZVPHCKPN-HTXNQAPBSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenol ethers

>  <Subclass>


>  <Parent Level 1>
Phenol ethers

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.1991

>  <cLogS>
-3.967

>  <Druglikeness>
-0.081506

>  <NP-class probability>
0.12

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CON=C(C(=O)OC)C1=CC=CC=C1COC1=CC=CC=C1C

>  <MS_READY_InChI>
InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3

>  <QSAR_READY_SMILES>
CON=C(C(=O)OC)C1=CC=CC=C1COC1=CC=CC=C1C

>  <QSAR_READY_InChI>
InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3

>  <DTXSID>
DTXSID2032558

>  <DTXCID>
DTXCID0012558

>  <CASRN>
143390-89-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.62E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
75.3356

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.44E-06

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
0.739

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
69.595

>  <AMES_MUTAGENICITY_TEST_PRED>
0.239

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00835603

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
42.614

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.03E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.61E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.38E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
336.49

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.48826

>  <BOILING_POINT_DEGC_OPERA_PRED>
364.242

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.94E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.349303

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.42617

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1244.76

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.39857

>  <MELTING_POINT_DEGC_OPERA_PRED>
98.9114

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.74E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.39E-06

$$$$
Mepanipyrim
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 3.4641 -0.4999 0.0 0
M  V30 4 N 1.732 -1.5 0.0 0
M  V30 5 N 0.866 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 3.4641 -1.4999 0.0 0
M  V30 8 C 2.598 -1.9999 0.0 0
M  V30 9 C 0.0 -0.5 0.0 0
M  V30 10 C 5.1961 0.5 0.0 0
M  V30 11 C 2.598 -2.9999 0.0 0
M  V30 12 C -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C 6.0621 1.0 0.0 0
M  V30 15 C -1.732 -0.4999 0.0 0
M  V30 16 C -0.866 -1.9999 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 2 3 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 3 6 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 2 15 17
M  V30 17 1 7 8
M  V30 18 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
288

>  <NAME>
Mepanipyrim

>  <Molecular Formula>
C14H13N3

>  <Monoisotopic Mass>
223.110947

>  <SMILES>
CC#CC1=CC(C)=NC(NC2=CC=CC=C2)=N1

>  <InChI>
InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)

>  <InChIKey>
CIFWZNRJIBNXRE-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Aniline and substituted anilines

>  <Parent Level 1>
Aniline and substituted anilines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.4695

>  <cLogS>
-4.148

>  <Druglikeness>
-3.6556

>  <NP-class probability>
0.17

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC#CC1=CC(C)=NC(NC2=CC=CC=C2)=N1

>  <MS_READY_InChI>
InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)

>  <QSAR_READY_SMILES>
CC#CC1=CC(C)=NC(NC2=CC=CC=C2)=N1

>  <QSAR_READY_InChI>
InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)

>  <DTXSID>
DTXSID4042121

>  <DTXCID>
DTXCID2022121

>  <CASRN>
110235-47-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.89E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
341.847

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
1.087

>  <DEVTOX_TEST_PRED>
0.608

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
189.291

>  <MELTING_POINT_DEGC_TEST_PRED>
119.587

>  <AMES_MUTAGENICITY_TEST_PRED>
0.458

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.81E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.45E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
44.6235

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.34235

>  <BOILING_POINT_DEGC_OPERA_PRED>
326.556

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.40E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.720183

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.6155

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
212.834

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.27928

>  <MELTING_POINT_DEGC_OPERA_PRED>
132.613

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.75E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.15E-05

$$$$
Mepronil
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 N 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 0.866 -2.0 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 C 2.598 -2.9999 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 C 0.866 -3.0 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C 1.732 -3.5 0.0 0
M  V30 16 O -2.598 0.0 0.0 0
M  V30 17 C -1.732 -1.4999 0.0 0
M  V30 18 C -3.4641 -0.4999 0.0 0
M  V30 19 C -3.4641 -1.4999 0.0 0
M  V30 20 C -4.3301 0.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 10 15
M  V30 15 1 13 16
M  V30 16 2 13 17
M  V30 17 1 16 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 1 12 15
M  V30 21 1 14 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
289

>  <NAME>
Mepronil

>  <Molecular Formula>
C17H19NO2

>  <Monoisotopic Mass>
269.141579

>  <SMILES>
CC(C)OC1=CC=CC(NC(=O)C2=C(C)C=CC=C2)=C1

>  <InChI>
InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)

>  <InChIKey>
BCTQJXQXJVLSIG-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Anilides

>  <Parent Level 1>
Aromatic anilides

>  <Parent Level 2>
Benzanilides

>  <Parent Level 3>


>  <cLogP>
3.8466

>  <cLogS>
-4.168

>  <Druglikeness>
0.17438

>  <NP-class probability>
0.02

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)OC1=CC=CC(NC(=O)C2=C(C)C=CC=C2)=C1

>  <MS_READY_InChI>
InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)

>  <QSAR_READY_SMILES>
CC(C)OC1=CC=CC(NC(=O)C2=C(C)C=CC=C2)=C1

>  <QSAR_READY_InChI>
InChI=1S/C17H19NO2/c1-12(2)20-15-9-6-8-14(11-15)18-17(19)16-10-5-4-7-13(16)3/h4-12H,1-3H3,(H,18,19)

>  <DTXSID>
DTXSID1037565

>  <DTXCID>
DTXCID9017565

>  <CASRN>
55814-41-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.18E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
55.0808

>  <BOILING_POINT_DEGC_TEST_PRED>
380.377

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.53E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.135

>  <DEVTOX_TEST_PRED>
0.53

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.81E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
207.765

>  <MELTING_POINT_DEGC_TEST_PRED>
119.173

>  <AMES_MUTAGENICITY_TEST_PRED>
0.614

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00824138

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.36E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
9.66E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000011246

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.70E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
163.72

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.34319

>  <BOILING_POINT_DEGC_OPERA_PRED>
333.196

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.64E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
1.3929

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.2486

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
6784.76

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.66001

>  <MELTING_POINT_DEGC_OPERA_PRED>
92.6094

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.19E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000046833

$$$$
Metalaxyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 1.4999 0.0 0
M  V30 2 C 4.3301 0.9999 0.0 0
M  V30 3 O 3.4641 1.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0 CFG=1
M  V30 5 C 3.4641 2.5 0.0 0
M  V30 6 N 3.4641 -0.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 O 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 2.598 -2.9999 0.0 0
M  V30 15 C 1.732 -1.4999 0.0 0
M  V30 16 C 4.3301 -3.0 0.0 0
M  V30 17 C 5.1961 -1.5 0.0 0
M  V30 18 O 0.866 0.0 0.0 0
M  V30 19 C 3.4641 -3.5 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2
M  V30 4 1 3 5
M  V30 5 1 4 6 CFG=3
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 18 20
M  V30 20 1 16 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
290

>  <NAME>
Metalaxyl

>  <Molecular Formula>
C15H21NO4

>  <Monoisotopic Mass>
279.147059

>  <SMILES>
COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C

>  <InChI>
InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m0/s1

>  <InChIKey>
ZQEIXNIJLIKNTD-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>
Alpha amino acid esters

>  <cLogP>
1.7189

>  <cLogS>
-2.524

>  <Druglikeness>
-1.9687

>  <NP-class probability>
0.41

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C

>  <MS_READY_InChI>
InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m0/s1

>  <QSAR_READY_SMILES>
COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C

>  <QSAR_READY_InChI>
InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3/t12-/m0/s1

>  <DTXSID>
DTXSID6024175

>  <DTXCID>
DTXCID704175

>  <CASRN>
57837-19-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.79E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
17.1396

>  <BOILING_POINT_DEGC_TEST_PRED>
344.018

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.76E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.063

>  <DEVTOX_TEST_PRED>
0.606

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.00E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
184.163

>  <MELTING_POINT_DEGC_TEST_PRED>
5.062

>  <AMES_MUTAGENICITY_TEST_PRED>
0.191

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00905733

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
147.097

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000211836

>  <VISCOSITY_CP_CP_TEST_PRED>
41.3047

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.47E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00233884

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.16E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8.25493

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.28575

>  <BOILING_POINT_DEGC_OPERA_PRED>
299.892

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.92E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.198614

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.83674

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
37.2169

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.65024

>  <MELTING_POINT_DEGC_OPERA_PRED>
67.2974

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
5.57E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.043674

$$$$
Myclobutanil
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -5.1961 2.25 0.0 0
M  V30 2 C -3.8971 1.5 0.0 0
M  V30 3 C -3.8971 0.0 0.0 0
M  V30 4 C -2.598 2.25 0.0 0
M  V30 5 C -2.598 -0.7499 0.0 0
M  V30 6 C -1.299 1.4999 0.0 0
M  V30 7 C -1.299 0.0 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0 CFG=1
M  V30 9 C 1.299 -1.5 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 C 1.299 0.0 0.0 0
M  V30 12 N 2.598 -2.25 0.0 0
M  V30 13 N -1.299 -3.0 0.0 0
M  V30 14 C 2.598 -0.75 0.0 0
M  V30 15 N -2.6693 -2.3898 0.0 0
M  V30 16 C -1.4558 -4.4917 0.0 0
M  V30 17 C 3.8971 0.0 0.0 0
M  V30 18 C -3.673 -3.5046 0.0 0
M  V30 19 N -2.923 -4.8036 0.0 0
M  V30 20 C 5.1961 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 8 7
M  V30 8 1 8 9 CFG=1
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 3 9 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 6 7
M  V30 21 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 8)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
291

>  <NAME>
Myclobutanil

>  <Molecular Formula>
C15H17N4Cl

>  <Monoisotopic Mass>
288.114173

>  <SMILES>
CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1

>  <InChI>
InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3/t15-/m0/s1

>  <InChIKey>
HZJKXKUJVSEEFU-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Chlorobenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.3333

>  <cLogS>
-4.251

>  <Druglikeness>
-5.693

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3/t15-/m0/s1

>  <QSAR_READY_SMILES>
CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3/t15-/m0/s1

>  <DTXSID>
DTXSID8024315

>  <DTXCID>
DTXCID304315

>  <CASRN>
88671-89-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.89E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
103.514

>  <BOILING_POINT_DEGC_TEST_PRED>
396.923

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.93E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.248

>  <DEVTOX_TEST_PRED>
0.554

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.66E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
246.156

>  <MELTING_POINT_DEGC_TEST_PRED>
95.825

>  <AMES_MUTAGENICITY_TEST_PRED>
0.709

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00576766

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.26E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.83E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.66E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
33.7376

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35398

>  <BOILING_POINT_DEGC_OPERA_PRED>
339.227

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.18E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
2.23048

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.99596

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
501.959

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.9395

>  <MELTING_POINT_DEGC_OPERA_PRED>
152.76

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.96E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000480987

$$$$
Oxadixyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.6915 1.6636 0.0 0
M  V30 2 C 4.4346 0.9945 0.0 0
M  V30 3 O 5.4128 1.2024 0.0 0
M  V30 4 N 4.3301 0.0 0.0 0
M  V30 5 C 5.9128 0.3364 0.0 0
M  V30 6 N 3.4641 -0.5 0.0 0
M  V30 7 C 5.2436 -0.4067 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 O 2.598 1.0 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 2.598 -2.9999 0.0 0
M  V30 15 C 1.732 -1.4999 0.0 0
M  V30 16 C 4.3301 -3.0 0.0 0
M  V30 17 C 5.1961 -1.5 0.0 0
M  V30 18 O 0.866 0.0 0.0 0
M  V30 19 C 3.4641 -3.5 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 2 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 10 15
M  V30 15 2 11 16
M  V30 16 1 11 17
M  V30 17 1 13 18
M  V30 18 2 14 19
M  V30 19 1 18 20
M  V30 20 1 5 7
M  V30 21 1 16 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
292

>  <NAME>
Oxadixyl

>  <Molecular Formula>
C14H18N2O4

>  <Monoisotopic Mass>
278.126658

>  <SMILES>
COCC(=O)N(N1CCOC1=O)C1=C(C)C=CC=C1C

>  <InChI>
InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3

>  <InChIKey>
UWVQIROCRJWDKL-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Anilides

>  <Parent Level 1>
Anilides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
0.5188

>  <cLogS>
-1.945

>  <Druglikeness>
-0.082645

>  <NP-class probability>
0.05

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COCC(=O)N(N1CCOC1=O)C1=C(C)C=CC=C1C

>  <MS_READY_InChI>
InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3

>  <QSAR_READY_SMILES>
COCC(=O)N(N1CCOC1=O)C1=C(C)C=CC=C1C

>  <QSAR_READY_InChI>
InChI=1S/C14H18N2O4/c1-10-5-4-6-11(2)13(10)16(12(17)9-19-3)15-7-8-20-14(15)18/h4-6H,7-9H2,1-3H3

>  <DTXSID>
DTXSID2032631

>  <DTXCID>
DTXCID0012631

>  <CASRN>
77732-09-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.93E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
7.60326

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.67E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.208

>  <DEVTOX_TEST_PRED>
0.93

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.55E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
176.042

>  <MELTING_POINT_DEGC_TEST_PRED>
104.988

>  <AMES_MUTAGENICITY_TEST_PRED>
0.129

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00289734

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.01E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00394457

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.87E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
6.4141

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.29109

>  <BOILING_POINT_DEGC_OPERA_PRED>
358.439

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.82E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.202831

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.21127

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
194.861

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
0.800557

>  <MELTING_POINT_DEGC_OPERA_PRED>
103.98

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.49E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0122874

$$$$
Picoxystrobin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -0.732 -1.5 0.0 0
M  V30 2 C -1.732 -1.5 0.0 0
M  V30 3 F -1.732 -2.5 0.0 0
M  V30 4 F -2.732 -1.5 0.0 0
M  V30 5 C -1.732 -0.5 0.0 0
M  V30 6 N -0.866 0.0 0.0 0
M  V30 7 C -2.598 0.0 0.0 0
M  V30 8 C -0.866 0.9999 0.0 0
M  V30 9 C -2.598 0.9999 0.0 0
M  V30 10 O 0.0 1.4999 0.0 0
M  V30 11 C -1.732 1.4999 0.0 0
M  V30 12 C 0.866 0.9999 0.0 0
M  V30 13 C 1.732 1.5 0.0 0
M  V30 14 C 2.598 1.0 0.0 0
M  V30 15 C 1.732 2.5 0.0 0
M  V30 16 C 2.598 0.0 0.0 0
M  V30 17 C 3.4641 1.5 0.0 0
M  V30 18 C 2.598 3.0 0.0 0
M  V30 19 C 3.4641 -0.5 0.0 0
M  V30 20 C 1.732 -0.5 0.0 0
M  V30 21 C 3.4641 2.5 0.0 0
M  V30 22 O 3.4641 -1.5 0.0 0
M  V30 23 O 4.3301 0.0 0.0 0
M  V30 24 O 0.866 0.0 0.0 0
M  V30 25 C 5.1961 -0.5 0.0 0
M  V30 26 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 1 10 12
M  V30 12 1 12 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 1 16 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 2 19 22
M  V30 22 1 19 23
M  V30 23 1 20 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 9 11
M  V30 27 1 18 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
293

>  <NAME>
Picoxystrobin

>  <Molecular Formula>
C18H16NO4F3

>  <Monoisotopic Mass>
367.103143

>  <SMILES>
CO\C=C(\C(=O)OC)C1=C(COC2=NC(=CC=C2)C(F)(F)F)C=CC=C1

>  <InChI>
InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3

>  <InChIKey>
IBSNKSODLGJUMQ-SDNWHVSQSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenyl-beta-methoxyacrylates

>  <Parent Level 1>
Phenyl-beta-methoxyacrylates

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.7757

>  <cLogS>
-3.532

>  <Druglikeness>
-9.6378

>  <NP-class probability>
0.08

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC=C(C(=O)OC)C1=CC=CC=C1COC1=CC=CC(=N1)C(F)(F)F

>  <MS_READY_InChI>
InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3

>  <QSAR_READY_SMILES>
COC=C(C(=O)OC)C1=CC=CC=C1COC1=CC=CC(=N1)C(F)(F)F

>  <QSAR_READY_InChI>
InChI=1S/C18H16F3NO4/c1-24-11-14(17(23)25-2)13-7-4-3-6-12(13)10-26-16-9-5-8-15(22-16)18(19,20)21/h3-9,11H,10H2,1-2H3

>  <DTXSID>
DTXSID9047542

>  <DTXCID>
DTXCID7027542

>  <CASRN>
117428-22-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.36E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
408.728

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.21E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.279

>  <DEVTOX_TEST_PRED>
0.909

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.80E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
219.882

>  <MELTING_POINT_DEGC_TEST_PRED>
61.764

>  <AMES_MUTAGENICITY_TEST_PRED>
0.304

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
9.23E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.13E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.67E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
61.6711

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.69468

>  <BOILING_POINT_DEGC_OPERA_PRED>
354.896

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.90E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.383439

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.59017

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
878.748

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.70168

>  <MELTING_POINT_DEGC_OPERA_PRED>
47.2841

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.68E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
8.50E-06

$$$$
Piperonyl butoxide
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 19.6131 -0.2864 0.0 0
M  V30 2 C 18.1865 -0.75 0.0 0
M  V30 3 C 20.4947 -1.5 0.0 0
M  V30 4 C 18.1865 -2.25 0.0 0
M  V30 5 C 16.8874 0.0 0.0 0
M  V30 6 O 19.6131 -2.7135 0.0 0
M  V30 7 C 16.8874 -3.0 0.0 0
M  V30 8 C 15.5884 -0.75 0.0 0
M  V30 9 C 15.5884 -2.25 0.0 0
M  V30 10 C 14.2894 0.0 0.0 0
M  V30 11 C 14.2894 -3.0 0.0 0
M  V30 12 O 12.9903 -0.75 0.0 0
M  V30 13 C 12.9903 -2.25 0.0 0
M  V30 14 C 11.6913 0.0 0.0 0
M  V30 15 C 11.6913 -2.9999 0.0 0
M  V30 16 C 10.3923 -0.75 0.0 0
M  V30 17 O 9.0932 0.0 0.0 0
M  V30 18 C 7.7942 -0.75 0.0 0
M  V30 19 C 6.4951 0.0 0.0 0
M  V30 20 O 5.1961 -0.75 0.0 0
M  V30 21 C 3.8971 0.0 0.0 0
M  V30 22 C 2.598 -0.75 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 23 24
M  V30 24 1 4 6
M  V30 25 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
294

>  <NAME>
Piperonyl butoxide

>  <Molecular Formula>
C19H30O5

>  <Monoisotopic Mass>
338.209325

>  <SMILES>
CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC

>  <InChI>
InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3

>  <InChIKey>
FIPWRIJSWJWJAI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzodioxoles

>  <Subclass>


>  <Parent Level 1>
Benzodioxoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.9456

>  <cLogS>
-3.794

>  <Druglikeness>
-20.263

>  <NP-class probability>
0.76

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC

>  <MS_READY_InChI>
InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3

>  <QSAR_READY_SMILES>
CCCCOCCOCCOCC1=CC2=C(OCO2)C=C1CCC

>  <QSAR_READY_InChI>
InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18(23-15-24-19)12-16(17)6-4-2/h12-13H,3-11,14-15H2,1-2H3

>  <DTXSID>
DTXSID1021166

>  <DTXCID>
DTXCID501166

>  <CASRN>
51-03-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.37E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
18.55

>  <BOILING_POINT_DEGC_TEST_PRED>
393.28

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.14E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.07

>  <DEVTOX_TEST_PRED>
0.43

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.72E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
184.87

>  <MELTING_POINT_DEGC_TEST_PRED>
51.66

>  <AMES_MUTAGENICITY_TEST_PRED>
0.08

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0074131

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
16.3

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
147.13

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
5.75E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
21.8776

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.08E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.24E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.67E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
126.718

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.73111

>  <BOILING_POINT_DEGC_OPERA_PRED>
324.413

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.24E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
4.19104

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.9118

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
10456.6

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.74542

>  <MELTING_POINT_DEGC_OPERA_PRED>
34.3548

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
8.62E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.24E-05

$$$$
Prometon
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 3.0 0.0 0
M  V30 4 N 2.598 1.0 0.0 0
M  V30 5 N 4.3301 1.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 N 3.4641 -0.4999 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 5.1961 -1.5 0.0 0
M  V30 13 C 0.866 1.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 4.3301 -2.0 0.0 0
M  V30 16 C 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
295

>  <NAME>
Prometon

>  <Molecular Formula>
C10H19N5O

>  <Monoisotopic Mass>
225.15896

>  <SMILES>
COC1=NC(NC(C)C)=NC(NC(C)C)=N1

>  <InChI>
InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

>  <InChIKey>
ISEUFVQQFVOBCY-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Triazines

>  <Subclass>
1,3,5-triazines

>  <Parent Level 1>
Alkoxy-S-triazines

>  <Parent Level 2>
2-methoxy-1,3,5-triazines

>  <Parent Level 3>


>  <cLogP>
1.8364

>  <cLogS>
-3.296

>  <Druglikeness>
0.67879

>  <NP-class probability>
0.13

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC1=NC(NC(C)C)=NC(NC(C)C)=N1

>  <MS_READY_InChI>
InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

>  <QSAR_READY_SMILES>
COC1=NC(NC(C)C)=NC(NC(C)C)=N1

>  <QSAR_READY_InChI>
InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

>  <DTXSID>
DTXSID6022341

>  <DTXCID>
DTXCID402341

>  <CASRN>
1610-18-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
8.68E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
7.8886

>  <BOILING_POINT_DEGC_TEST_PRED>
329.884

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000097051

>  <DENSITY_G/CM^3_TEST_PRED>
1.135

>  <DEVTOX_TEST_PRED>
0.947

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.0001

>  <FLASH_POINT_DEGC_TEST_PRED>
173.179

>  <MELTING_POINT_DEGC_TEST_PRED>
117.416

>  <AMES_MUTAGENICITY_TEST_PRED>
0.106

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00269153

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.52E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00400867

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.54E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3.054

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.81693

>  <BOILING_POINT_DEGC_OPERA_PRED>
336.289

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.00E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.114479

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.41333

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
397.963

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.99119

>  <MELTING_POINT_DEGC_OPERA_PRED>
91.6904

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.30E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00304746

$$$$
Pyracarbolid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 N 0.866 0.0 0.0 0
M  V30 4 C 1.732 -1.5 0.0 0
M  V30 5 C 0.0 -0.5 0.0 0
M  V30 6 C 2.598 -1.9999 0.0 0
M  V30 7 C 0.866 -2.0 0.0 0
M  V30 8 C -0.866 0.0 0.0 0
M  V30 9 C 0.0 -1.4999 0.0 0
M  V30 10 O 2.598 -2.9999 0.0 0
M  V30 11 C 3.4641 -1.4999 0.0 0
M  V30 12 C 0.866 -3.0 0.0 0
M  V30 13 C -1.732 -0.4999 0.0 0
M  V30 14 C -0.866 -1.9999 0.0 0
M  V30 15 C 1.732 -3.5 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 1 4 7
M  V30 7 2 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 2 13 16
M  V30 16 1 12 15
M  V30 17 1 14 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
296

>  <NAME>
Pyracarbolid

>  <Molecular Formula>
C13H15NO2

>  <Monoisotopic Mass>
217.110279

>  <SMILES>
CC1=C(CCCO1)C(=O)NC1=CC=CC=C1

>  <InChI>
InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)

>  <InChIKey>
YPCALTGLHFLNGA-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Anilides

>  <Parent Level 1>
Anilides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.1159

>  <cLogS>
-2.839

>  <Druglikeness>
-3.4841

>  <NP-class probability>
0.23

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=C(CCCO1)C(=O)NC1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)

>  <QSAR_READY_SMILES>
CC1=C(CCCO1)C(=O)NC1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C13H15NO2/c1-10-12(8-5-9-16-10)13(15)14-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,14,15)

>  <DTXSID>
DTXSID50179432

>  <DTXCID>
DTXCID80101923

>  <CASRN>
24691-76-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.98E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
6.29506

>  <BOILING_POINT_DEGC_TEST_PRED>
351.721

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.10E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.18

>  <DEVTOX_TEST_PRED>
0.695

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.42E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
196.207

>  <MELTING_POINT_DEGC_TEST_PRED>
129.364

>  <AMES_MUTAGENICITY_TEST_PRED>
0.38

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00746449

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
147.296

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000229615

>  <VISCOSITY_CP_CP_TEST_PRED>
43.5512

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.90E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000325087

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.16E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
12.4765

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.34133

>  <BOILING_POINT_DEGC_OPERA_PRED>
311.652

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.62E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.14212

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.1618

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
151.961

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.35915

>  <MELTING_POINT_DEGC_OPERA_PRED>
110.54

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
9.05E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00275331

$$$$
Pyrimethanil
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 3.8971 0.0 0.0 0
M  V30 2 C 2.598 -0.75 0.0 0
M  V30 3 C 5.1961 -0.7499 0.0 0
M  V30 4 N 2.598 -2.25 0.0 0
M  V30 5 N 1.299 0.0 0.0 0
M  V30 6 C 5.1961 -2.2499 0.0 0
M  V30 7 C 6.4951 0.0 0.0 0
M  V30 8 C 3.8971 -2.9999 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C 3.8971 -4.4999 0.0 0
M  V30 11 C -1.299 0.0 0.0 0
M  V30 12 C 0.0 -2.2499 0.0 0
M  V30 13 C -2.598 -0.7499 0.0 0
M  V30 14 C -1.299 -2.9999 0.0 0
M  V30 15 C -2.598 -2.2499 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 2 4 8
M  V30 8 1 5 9
M  V30 9 1 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 2 12 14
M  V30 14 2 13 15
M  V30 15 1 6 8
M  V30 16 1 14 15
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
297

>  <NAME>
Pyrimethanil

>  <Molecular Formula>
C12H13N3

>  <Monoisotopic Mass>
199.110947

>  <SMILES>
CC1=CC(C)=NC(NC2=CC=CC=C2)=N1

>  <InChI>
InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)

>  <InChIKey>
ZLIBICFPKPWGIZ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Aniline and substituted anilines

>  <Parent Level 1>
Aniline and substituted anilines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.7921

>  <cLogS>
-3.197

>  <Druglikeness>
-1.0024

>  <NP-class probability>
0.15

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC(C)=NC(NC2=CC=CC=C2)=N1

>  <MS_READY_InChI>
InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)

>  <QSAR_READY_SMILES>
CC1=CC(C)=NC(NC2=CC=CC=C2)=N1

>  <QSAR_READY_InChI>
InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)

>  <DTXSID>
DTXSID8034877

>  <DTXCID>
DTXCID6014877

>  <CASRN>
53112-28-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.56E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
15.8489

>  <BOILING_POINT_DEGC_TEST_PRED>
331.186

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.00010666

>  <DENSITY_G/CM^3_TEST_PRED>
1.133

>  <DEVTOX_TEST_PRED>
0.531

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.85E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
172.026

>  <MELTING_POINT_DEGC_TEST_PRED>
130.022

>  <AMES_MUTAGENICITY_TEST_PRED>
0.486

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00656145

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
144.891

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000181134

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.59E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00111429

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.82E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
15.2147

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.31527

>  <BOILING_POINT_DEGC_OPERA_PRED>
324.217

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.38E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.806753

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.4063

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
736.665

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.84142

>  <MELTING_POINT_DEGC_OPERA_PRED>
96.3769

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.64E-05

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000598012

$$$$
Pyriproxyfen
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.9282 1.4999 0.0 0
M  V30 2 C 6.0621 0.9999 0.0 0
M  V30 3 C 6.9282 2.4999 0.0 0
M  V30 4 C 5.1961 1.4999 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 7.7942 2.9999 0.0 0
M  V30 7 C 6.0621 3.0 0.0 0
M  V30 8 C 4.3301 0.9999 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 C 7.7942 3.9999 0.0 0
M  V30 11 C 6.0621 4.0 0.0 0
M  V30 12 C 4.3301 0.0 0.0 0
M  V30 13 C 6.9282 4.4999 0.0 0
M  V30 14 O 3.4641 -0.5 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0 CFG=1
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 1.732 -1.5 0.0 0
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 N -0.866 0.0 0.0 0
M  V30 21 C 0.0 -1.4999 0.0 0
M  V30 22 C -1.732 -0.4999 0.0 0
M  V30 23 C -0.866 -1.9999 0.0 0
M  V30 24 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 2 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 16 15
M  V30 16 1 16 17 CFG=3
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 2 19 20
M  V30 20 1 19 21
M  V30 21 1 20 22
M  V30 22 2 21 23
M  V30 23 2 22 24
M  V30 24 1 9 12
M  V30 25 1 11 13
M  V30 26 1 23 24
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 16)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
298

>  <NAME>
Pyriproxyfen

>  <Molecular Formula>
C20H19NO3

>  <Monoisotopic Mass>
321.136494

>  <SMILES>
CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1

>  <InChI>
InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3/t16-/m0/s1

>  <InChIKey>
NHDHVHZZCFYRSB-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylethers

>  <Parent Level 1>
Diphenylethers

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.12

>  <cLogS>
-5.289

>  <Druglikeness>
-0.75982

>  <NP-class probability>
0.19

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3/t16-/m0/s1

>  <QSAR_READY_SMILES>
CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3/t16-/m0/s1

>  <DTXSID>
DTXSID1032640

>  <DTXCID>
DTXCID9012640

>  <CASRN>
95737-68-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.62E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
133.352

>  <BOILING_POINT_DEGC_TEST_PRED>
390.201

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.93E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.19

>  <DEVTOX_TEST_PRED>
0.593

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
7.26E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
218.188

>  <MELTING_POINT_DEGC_TEST_PRED>
65.829

>  <AMES_MUTAGENICITY_TEST_PRED>
0.473

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
142.721

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
4.45E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.62E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.08E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.75E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
535.644

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.64818

>  <BOILING_POINT_DEGC_OPERA_PRED>
376.482

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
6.21E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
1.02455

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.3268

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
8779.75

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.19946

>  <MELTING_POINT_DEGC_OPERA_PRED>
46.2777

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.17E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000001151

$$$$
Quinoxyfen
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 1.4999 0.0 0
M  V30 2 C 2.598 1.0 0.0 0
M  V30 3 C 2.598 0.0 0.0 0
M  V30 4 C 3.4641 1.4999 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 0.9999 0.0 0
M  V30 8 O 0.866 0.0 0.0 0
M  V30 9 C 1.732 -1.5 0.0 0
M  V30 10 N 3.4641 -1.5 0.0 0
M  V30 11 C 4.3301 0.0 0.0 0
M  V30 12 Cl 5.1961 1.4999 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C 2.598 -1.9999 0.0 0
M  V30 15 C -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 F -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 2 7 11
M  V30 21 1 10 14
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
299

>  <NAME>
Quinoxyfen

>  <Molecular Formula>
C15H8NOCl2F

>  <Monoisotopic Mass>
306.996696

>  <SMILES>
FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1

>  <InChI>
InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H

>  <InChIKey>
WRPIRSINYZBGPK-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Ethers

>  <Parent Level 1>
Diarylethers

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.684

>  <cLogS>
-6.405

>  <Druglikeness>
-3.1098

>  <NP-class probability>
0.04

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1

>  <MS_READY_InChI>
InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H

>  <QSAR_READY_SMILES>
FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H

>  <DTXSID>
DTXSID2034881

>  <DTXCID>
DTXCID0014881

>  <CASRN>
124495-18-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.85E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
1081.43

>  <BOILING_POINT_DEGC_TEST_PRED>
370.344

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.89E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.497

>  <DEVTOX_TEST_PRED>
0.621

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.25E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
197.258

>  <MELTING_POINT_DEGC_TEST_PRED>
127

>  <AMES_MUTAGENICITY_TEST_PRED>
0.401

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00321366

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
126.76

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.38E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.21E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
6.18E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.10E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
613.86

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54895

>  <BOILING_POINT_DEGC_OPERA_PRED>
373.057

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.92E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
1.08746

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.86724

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
6921.85

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.65989

>  <MELTING_POINT_DEGC_OPERA_PRED>
106.759

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.49E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.38E-07

$$$$
Triadimefon
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 -1.9999 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 C 4.3301 -1.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0 CFG=2
M  V30 10 N 1.732 -1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 N 0.923 -2.0877 0.0 0
M  V30 13 C 2.541 -2.0877 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 1.232 -3.0388 0.0 0
M  V30 17 N 2.232 -3.0388 0.0 0
M  V30 18 C 0.4999 -1.366 0.0 0
M  V30 19 C -0.866 -0.9999 0.0 0
M  V30 20 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 9 8 CFG=3
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 6 7
M  V30 21 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
300

>  <NAME>
Triadimefon

>  <Molecular Formula>
C14H16N3O2Cl

>  <Monoisotopic Mass>
293.093104

>  <SMILES>
CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1

>  <InChI>
InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3/t13-/m0/s1

>  <InChIKey>
WURBVZBTWMNKQT-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenol ethers

>  <Subclass>


>  <Parent Level 1>
Phenol ethers

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.6573

>  <cLogS>
-4.288

>  <Druglikeness>
-2.9907

>  <NP-class probability>
0.03

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1

>  <MS_READY_InChI>
InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3/t13-/m0/s1

>  <QSAR_READY_SMILES>
CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1

>  <QSAR_READY_InChI>
InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3/t13-/m0/s1

>  <DTXSID>
DTXSID3023897

>  <DTXCID>
DTXCID403897

>  <CASRN>
43121-43-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.60E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
75.8578

>  <BOILING_POINT_DEGC_TEST_PRED>
332.195

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000043451

>  <DENSITY_G/CM^3_TEST_PRED>
1.296

>  <DEVTOX_TEST_PRED>
0.409

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.17E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
223.666

>  <MELTING_POINT_DEGC_TEST_PRED>
109.274

>  <AMES_MUTAGENICITY_TEST_PRED>
0.242

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00240436

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
8.34E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000331894

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.37E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
102.831

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.32299

>  <BOILING_POINT_DEGC_OPERA_PRED>
350.223

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
6.88E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.145412

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.95547

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
513.823

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.7706

>  <MELTING_POINT_DEGC_OPERA_PRED>
82.0546

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.51E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000244986

$$$$
Trifloxystrobin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -3.6961 -2.25 0.0 0
M  V30 2 C -5.1961 -2.25 0.0 0
M  V30 3 F -5.1961 -3.75 0.0 0
M  V30 4 F -6.6961 -2.25 0.0 0
M  V30 5 C -5.1961 -0.75 0.0 0
M  V30 6 C -3.8971 0.0 0.0 0
M  V30 7 C -6.4951 0.0 0.0 0
M  V30 8 C -3.8971 1.4999 0.0 0
M  V30 9 C -6.4951 1.4999 0.0 0
M  V30 10 C -2.598 2.2499 0.0 0
M  V30 11 C -5.1961 2.2499 0.0 0
M  V30 12 N -1.299 1.4999 0.0 0
M  V30 13 C -2.598 3.7499 0.0 0
M  V30 14 O 0.0 2.2499 0.0 0
M  V30 15 C 1.299 1.4999 0.0 0
M  V30 16 C 2.598 2.25 0.0 0
M  V30 17 C 3.8971 1.5 0.0 0
M  V30 18 C 2.598 3.75 0.0 0
M  V30 19 C 3.8971 0.0 0.0 0
M  V30 20 C 5.1961 2.25 0.0 0
M  V30 21 C 3.8971 4.5 0.0 0
M  V30 22 N 5.1961 -0.75 0.0 0
M  V30 23 C 2.598 -0.75 0.0 0
M  V30 24 C 5.1961 3.75 0.0 0
M  V30 25 O 6.4951 0.0 0.0 0
M  V30 26 O 2.598 -2.25 0.0 0
M  V30 27 O 1.299 0.0 0.0 0
M  V30 28 C 7.7942 -0.75 0.0 0
M  V30 29 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 2 5 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 2 10 12 CFG=2
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 15 16
M  V30 16 2 16 17
M  V30 17 1 16 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 19 22 CFG=2
M  V30 22 1 19 23
M  V30 23 2 20 24
M  V30 24 1 22 25
M  V30 25 2 23 26
M  V30 26 1 23 27
M  V30 27 1 25 28
M  V30 28 1 27 29
M  V30 29 1 9 11
M  V30 30 1 21 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
301

>  <NAME>
Trifloxystrobin

>  <Molecular Formula>
C20H19N2O4F3

>  <Monoisotopic Mass>
408.129692

>  <SMILES>
CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F

>  <InChI>
InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3

>  <InChIKey>
ONCZDRURRATYFI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Trifluoromethylbenzenes

>  <Parent Level 1>
Trifluoromethylbenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.4694

>  <cLogS>
-5.446

>  <Druglikeness>
-6.4734

>  <NP-class probability>
0.14

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
Zoxamide
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 9.0932 -4.5 0.0 0
M  V30 2 C 9.0932 -3.0 0.0 0
M  V30 3 C 10.3923 -2.25 0.0 0
M  V30 4 C 7.7942 -2.25 0.0 0
M  V30 5 C 10.3923 -0.75 0.0 0
M  V30 6 C 11.6913 -3.0 0.0 0
M  V30 7 C 7.7942 -0.75 0.0 0
M  V30 8 Cl 11.6913 0.0 0.0 0
M  V30 9 C 9.0932 0.0 0.0 0
M  V30 10 C 6.4951 0.0 0.0 0
M  V30 11 O 6.4951 1.5 0.0 0
M  V30 12 N 5.1961 -0.75 0.0 0
M  V30 13 C 3.8971 0.0 0.0 0 CFG=2
M  V30 14 C 2.598 -0.75 0.0 0
M  V30 15 C 3.8971 1.5 0.0 0
M  V30 16 C 3.8971 -1.5 0.0 0
M  V30 17 O 2.598 -2.25 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 C 5.1961 2.25 0.0 0
M  V30 20 Cl 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 7 10
M  V30 10 2 10 11
M  V30 11 1 10 12
M  V30 12 1 13 12
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 13 16 CFG=1
M  V30 16 2 14 17
M  V30 17 1 14 18
M  V30 18 1 15 19
M  V30 19 1 18 20
M  V30 20 1 7 9
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
302

>  <NAME>
Zoxamide

>  <Molecular Formula>
C14H16NO2Cl3

>  <Monoisotopic Mass>
335.02466

>  <SMILES>
CCC(C)(NC(=O)C1=CC(Cl)=C(C)C(Cl)=C1)C(=O)CCl

>  <InChI>
InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)/t14-/m0/s1

>  <InChIKey>
SOUGWDPPRBKJEX-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Chlorobenzenes

>  <Parent Level 2>
Dichlorobenzenes

>  <Parent Level 3>


>  <cLogP>
3.8856

>  <cLogS>
-4.817

>  <Druglikeness>
4.63

>  <NP-class probability>
0.03

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCC(C)(NC(=O)C1=CC(Cl)=C(C)C(Cl)=C1)C(=O)CCl

>  <MS_READY_InChI>
InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)/t14-/m0/s1

>  <QSAR_READY_SMILES>
CCC(C)(NC(=O)C1=CC(Cl)=C(C)C(Cl)=C1)C(=O)CCl

>  <QSAR_READY_InChI>
InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20)/t14-/m0/s1

>  <DTXSID>
DTXSID9032581

>  <DTXCID>
DTXCID7012581

>  <CASRN>
156052-68-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.25E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
16.0325

>  <BOILING_POINT_DEGC_TEST_PRED>
400.131

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.83E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.359

>  <DEVTOX_TEST_PRED>
0.774

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.41E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
231.772

>  <MELTING_POINT_DEGC_TEST_PRED>
143.047

>  <AMES_MUTAGENICITY_TEST_PRED>
0.041

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00130918

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
6.08E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.81E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.95E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.88E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
109.319

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.16936

>  <BOILING_POINT_DEGC_OPERA_PRED>
339.363

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.30E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
1.44824

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.7827

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
612.91

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.75938

>  <MELTING_POINT_DEGC_OPERA_PRED>
107.848

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.11E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.06E-06

$$$$
Secbumeton
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 6.0621 0.9999 0.0 0
M  V30 4 N 4.3301 0.0 0.0 0
M  V30 5 N 5.1961 -1.4999 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0
M  V30 7 C 4.3301 -1.9999 0.0 0
M  V30 8 N 3.4641 -1.4999 0.0 0
M  V30 9 N 2.598 0.0 0.0 0
M  V30 10 N 4.3301 -2.9999 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0 CFG=2
M  V30 12 C 3.4641 -3.4999 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 1.732 -1.5 0.0 0
M  V30 15 C 3.4641 -4.4999 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 11 9 CFG=1
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 7 8
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
303

>  <NAME>
Secbumeton

>  <Molecular Formula>
C10H19N5O

>  <Monoisotopic Mass>
225.15896

>  <SMILES>
CCNC1=NC(OC)=NC(NC(C)CC)=N1

>  <InChI>
InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)/t7-/m0/s1

>  <InChIKey>
ZJMZZNVGNSWOOM-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Triazines

>  <Subclass>
1,3,5-triazines

>  <Parent Level 1>
Alkoxy-S-triazines

>  <Parent Level 2>
2-methoxy-1,3,5-triazines

>  <Parent Level 3>


>  <cLogP>
1.9315

>  <cLogS>
-3.188

>  <Druglikeness>
1.8064

>  <NP-class probability>
0.16

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCNC1=NC(OC)=NC(NC(C)CC)=N1

>  <MS_READY_InChI>
InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)/t7-/m0/s1

>  <QSAR_READY_SMILES>
CCNC1=NC(OC)=NC(NC(C)CC)=N1

>  <QSAR_READY_InChI>
InChI=1S/C10H19N5O/c1-5-7(3)12-9-13-8(11-6-2)14-10(15-9)16-4/h7H,5-6H2,1-4H3,(H2,11,12,13,14,15)/t7-/m0/s1

>  <DTXSID>
DTXSID8037594

>  <DTXCID>
DTXCID6017594

>  <CASRN>
26259-45-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.24E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
5.72796

>  <BOILING_POINT_DEGC_TEST_PRED>
328.154

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.00011246

>  <DENSITY_G/CM^3_TEST_PRED>
1.153

>  <DEVTOX_TEST_PRED>
0.998

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000088308

>  <FLASH_POINT_DEGC_TEST_PRED>
176.329

>  <MELTING_POINT_DEGC_TEST_PRED>
130.65

>  <AMES_MUTAGENICITY_TEST_PRED>
0.132

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00416869

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.12E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00578096

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.57E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3.07712

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.62312

>  <BOILING_POINT_DEGC_OPERA_PRED>
336.708

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.97E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.114924

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.00026

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
600.589

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.10251

>  <MELTING_POINT_DEGC_OPERA_PRED>
87.2997

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.25E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00265427

$$$$
Fenazaquin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 N 3.4641 -1.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 0.866 0.0 0.0 0
M  V30 7 C 4.3301 -2.0 0.0 0
M  V30 8 C 5.1961 -0.5 0.0 0
M  V30 9 C 4.3301 0.9999 0.0 0
M  V30 10 C 0.0 -0.5 0.0 0
M  V30 11 N 5.1961 -1.5 0.0 0
M  V30 12 C 6.0621 0.0 0.0 0
M  V30 13 C 5.1961 1.4999 0.0 0
M  V30 14 C -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C 6.0621 0.9999 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 C -2.598 -1.9999 0.0 0
M  V30 21 C -2.098 -2.866 0.0 0
M  V30 22 C -3.4641 -2.4999 0.0 0
M  V30 23 C -3.098 -1.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 8 11
M  V30 24 2 13 16
M  V30 25 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
304

>  <NAME>
Fenazaquin

>  <Molecular Formula>
C20H22N2O

>  <Monoisotopic Mass>
306.173213

>  <SMILES>
CC(C)(C)C1=CC=C(CCOC2=NC=NC3=C2C=CC=C3)C=C1

>  <InChI>
InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3

>  <InChIKey>
DMYHGDXADUDKCQ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Diazanaphthalenes

>  <Subclass>
Benzodiazines

>  <Parent Level 1>
Quinazolines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
5.1248

>  <cLogS>
-5.251

>  <Druglikeness>
-5.2687

>  <NP-class probability>
0.17

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)(C)C1=CC=C(CCOC2=NC=NC3=C2C=CC=C3)C=C1

>  <MS_READY_InChI>
InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3

>  <QSAR_READY_SMILES>
CC(C)(C)C1=CC=C(CCOC2=NC=NC3=C2C=CC=C3)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3

>  <DTXSID>
DTXSID4040476

>  <DTXCID>
DTXCID2020476

>  <CASRN>
120928-09-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.57E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
387.258

>  <BOILING_POINT_DEGC_TEST_PRED>
376.527

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.80E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.125

>  <DEVTOX_TEST_PRED>
0.69

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.10E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
198.427

>  <MELTING_POINT_DEGC_TEST_PRED>
105.84

>  <AMES_MUTAGENICITY_TEST_PRED>
0.139

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00174181

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
42.812

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
127.142

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
4.35E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.53E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.29E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.74E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
345.288

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
18.6288

>  <BOILING_POINT_DEGC_OPERA_PRED>
353.083

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.35E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
3.53741

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.319

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1942.91

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
5.50625

>  <MELTING_POINT_DEGC_OPERA_PRED>
78.578

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.55E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.89E-07

$$$$
Spiroxamine
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.2436 -0.4067 0.0 0
M  V30 2 C 5.9128 0.3364 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0 CFG=2
M  V30 4 O 5.4128 1.2024 0.0 0
M  V30 5 C 6.3195 -0.5771 0.0 0
M  V30 6 C 6.5005 1.1454 0.0 0
M  V30 7 C 4.4346 0.9945 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 7.314 -0.6816 0.0 0
M  V30 10 C 7.4951 1.0408 0.0 0
M  V30 11 N 2.598 0.0 0.0 0
M  V30 12 C 7.9018 0.1273 0.0 0
M  V30 13 C 1.732 -0.5 0.0 0
M  V30 14 C 2.598 1.0 0.0 0
M  V30 15 C 8.8963 0.0228 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 1.732 1.5 0.0 0
M  V30 18 C 9.0008 1.0173 0.0 0
M  V30 19 C 9.8908 -0.0817 0.0 0
M  V30 20 C 8.7918 -0.9716 0.0 0
M  V30 21 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 3 1
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 2 6
M  V30 6 1 3 7
M  V30 7 1 3 8 CFG=1
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 16 21
M  V30 21 1 4 7
M  V30 22 1 10 12
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
305

>  <NAME>
Spiroxamine

>  <Molecular Formula>
C18H35NO2

>  <Monoisotopic Mass>
297.266779

>  <SMILES>
CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1

>  <InChI>
InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3/t15?,16-,18?/m0/s1

>  <InChIKey>
PUYXTUJWRLOUCW-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic oxygen compounds

>  <Class>
Organooxygen compounds

>  <Subclass>
Ethers

>  <Parent Level 1>
Acetals

>  <Parent Level 2>
Ketals

>  <Parent Level 3>


>  <cLogP>
3.5984

>  <cLogS>
-2.974

>  <Druglikeness>
-1.6786

>  <NP-class probability>
0.17

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1

>  <MS_READY_InChI>
InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3/t15?,16-,18?/m0/s1

>  <QSAR_READY_SMILES>
CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1

>  <QSAR_READY_InChI>
InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3/t15?,16-,18?/m0/s1

>  <DTXSID>
DTXSID1034212

>  <DTXCID>
DTXCID9014212

>  <CASRN>
118134-30-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.39E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
150.314

>  <BOILING_POINT_DEGC_TEST_PRED>
278.97

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.35E-05

>  <DENSITY_G/CM^3_TEST_PRED>
0.899

>  <DEVTOX_TEST_PRED>
0.305

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000139316

>  <FLASH_POINT_DEGC_TEST_PRED>
147.923

>  <MELTING_POINT_DEGC_TEST_PRED>
40.222

>  <AMES_MUTAGENICITY_TEST_PRED>
0.242

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00672977

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
30.824

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
135.693

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
9.53E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
13.3352

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.29E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000240436

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.65E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
35.4985

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.2027

>  <BOILING_POINT_DEGC_OPERA_PRED>
321.358

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
7.64E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
6.64561

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.97018

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1720.95

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.61567

>  <MELTING_POINT_DEGC_OPERA_PRED>
-7.11871

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.00012739

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00145292

$$$$
Amitraz
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 4.3301 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -1.5 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 N 2.598 0.0 0.0 0
M  V30 7 C 6.0621 -2.0 0.0 0
M  V30 8 C 4.3301 -1.9999 0.0 0
M  V30 9 C 6.9282 -0.5 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 2.598 1.0 0.0 0
M  V30 12 C 6.9282 -1.5 0.0 0
M  V30 13 N 0.866 0.0 0.0 0
M  V30 14 C 7.7942 -2.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 1.0 0.0 0
M  V30 20 C -0.866 -1.9999 0.0 0
M  V30 21 C -1.732 -1.4999 0.0 0
M  V30 22 C -2.598 -1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3 CFG=2
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 2 10 13 CFG=2
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 1 9 12
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
306

>  <NAME>
Amitraz

>  <Molecular Formula>
C19H23N3

>  <Monoisotopic Mass>
293.189197

>  <SMILES>
CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C

>  <InChI>
InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3

>  <InChIKey>
QXAITBQSYVNQDR-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Xylenes

>  <Parent Level 1>
m-Xylenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.4928

>  <cLogS>
-4.521

>  <Druglikeness>
1.7182

>  <NP-class probability>
0.13

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
Tebufenpyrad
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.5855 0.8848 0.0 0
M  V30 2 C 4.3776 -0.0932 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.0467 -0.8364 0.0 0
M  V30 5 N 3.5686 -1.4945 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 N 4.5467 -1.7024 0.0 0
M  V30 8 C 6.0412 -0.7318 0.0 0
M  V30 9 C 2.8254 -2.1636 0.0 0
M  V30 10 O 2.598 1.0 0.0 0
M  V30 11 N 1.732 -0.5 0.0 0
M  V30 12 C 6.448 0.1816 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C -0.866 0.0 0.0 0
M  V30 16 C 0.0 -1.4999 0.0 0
M  V30 17 C -1.732 -0.4999 0.0 0
M  V30 18 C -0.866 -1.9999 0.0 0
M  V30 19 C -1.732 -1.4999 0.0 0
M  V30 20 C -2.598 -1.9999 0.0 0
M  V30 21 C -2.098 -2.866 0.0 0
M  V30 22 C -3.4641 -2.4999 0.0 0
M  V30 23 C -3.098 -1.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 8 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 20 21
M  V30 21 1 20 22
M  V30 22 1 20 23
M  V30 23 1 5 7
M  V30 24 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
307

>  <NAME>
Tebufenpyrad

>  <Molecular Formula>
C18H24N3OCl

>  <Monoisotopic Mass>
333.160789

>  <SMILES>
CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl

>  <InChI>
InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)

>  <InChIKey>
ZZYSLNWGKKDOML-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenylpropanes

>  <Parent Level 1>
Phenylpropanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.6342

>  <cLogS>
-4.158

>  <Druglikeness>
2.1754

>  <NP-class probability>
0

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl

>  <MS_READY_InChI>
InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)

>  <QSAR_READY_SMILES>
CCC1=NN(C)C(C(=O)NCC2=CC=C(C=C2)C(C)(C)C)=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23)

>  <DTXSID>
DTXSID0034223

>  <DTXCID>
DTXCID8014223

>  <CASRN>
119168-77-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.37E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
114.288

>  <BOILING_POINT_DEGC_TEST_PRED>
417.657

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.54E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.191

>  <DEVTOX_TEST_PRED>
0.522

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
8.32E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
270.393

>  <MELTING_POINT_DEGC_TEST_PRED>
102.149

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.123

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0044978

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.00E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.63E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.74E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
14.1904

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35154

>  <BOILING_POINT_DEGC_OPERA_PRED>
341.523

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.53E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
1.14043

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.7141

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
799.499

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.60966

>  <MELTING_POINT_DEGC_OPERA_PRED>
61.635

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
9.00E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
7.53E-06

$$$$
Fludioxonil
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 0.7944 5.3739 0.0 0
M  V30 2 C 0.7944 3.874 0.0 0
M  V30 3 F -0.5045 4.6239 0.0 0
M  V30 4 O 0.1843 2.5037 0.0 0
M  V30 5 O 2.2862 3.7172 0.0 0
M  V30 6 C 1.299 1.5 0.0 0
M  V30 7 C 2.598 2.25 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 3.8971 1.5 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0
M  V30 12 C 3.8971 0.0 0.0 0
M  V30 13 C -1.3703 -0.1398 0.0 0
M  V30 14 C -0.1567 -2.2417 0.0 0
M  V30 15 C -1.6821 1.3273 0.0 0
M  V30 16 C -2.374 -1.2546 0.0 0
M  V30 17 N -1.624 -2.5536 0.0 0
M  V30 18 N -1.994 2.7945 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 2 8 11
M  V30 11 2 9 12
M  V30 12 1 10 13
M  V30 13 2 10 14
M  V30 14 1 13 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 3 15 18
M  V30 18 2 6 7
M  V30 19 1 11 12
M  V30 20 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
308

>  <NAME>
Fludioxonil

>  <Molecular Formula>
C12H6N2O2F2

>  <Monoisotopic Mass>
248.039734

>  <SMILES>
FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N

>  <InChI>
InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H

>  <InChIKey>
MUJOIMFVNIBMKC-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzodioxoles

>  <Subclass>


>  <Parent Level 1>
Benzodioxoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.6507

>  <cLogS>
-4.311

>  <Druglikeness>
-8.3453

>  <NP-class probability>
0.09

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N

>  <MS_READY_InChI>
InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H

>  <QSAR_READY_SMILES>
FC1(F)OC2=CC=CC(=C2O1)C1=CNC=C1C#N

>  <QSAR_READY_InChI>
InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H

>  <DTXSID>
DTXSID2032398

>  <DTXCID>
DTXCID0012398

>  <CASRN>
131341-86-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.19E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
45.1856

>  <BOILING_POINT_DEGC_TEST_PRED>
407.977

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.55E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.309

>  <DEVTOX_TEST_PRED>
1.069

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000003155

>  <FLASH_POINT_DEGC_TEST_PRED>
200.525

>  <MELTING_POINT_DEGC_TEST_PRED>
154.58

>  <AMES_MUTAGENICITY_TEST_PRED>
0.754

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000270396

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.59E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.63E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.39E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8.9758

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54425

>  <BOILING_POINT_DEGC_OPERA_PRED>
350.567

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.53E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.574523

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.89571

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2639.59

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.11566

>  <MELTING_POINT_DEGC_OPERA_PRED>
199.674

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.94E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.91E-06

$$$$
Terbumeton
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 -0.75 0.0 0
M  V30 2 C 6.4951 0.0 0.0 0
M  V30 3 C 9.0932 0.0 0.0 0
M  V30 4 N 6.4951 1.5 0.0 0
M  V30 5 N 5.1961 -0.7499 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 N 3.8971 1.5 0.0 0
M  V30 9 N 5.1961 3.75 0.0 0
M  V30 10 N 2.598 -0.75 0.0 0
M  V30 11 C 3.8971 4.5 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 C 3.1471 3.2009 0.0 0
M  V30 14 C 2.598 5.25 0.0 0
M  V30 15 C 4.6471 5.799 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
309

>  <NAME>
Terbumeton

>  <Molecular Formula>
C10H19N5O

>  <Monoisotopic Mass>
225.15896

>  <SMILES>
CCNC1=NC(OC)=NC(NC(C)(C)C)=N1

>  <InChI>
InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

>  <InChIKey>
BCQMBFHBDZVHKU-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Triazines

>  <Subclass>
Aminotriazines

>  <Parent Level 1>
1,3,5-triazine-2,4-diamines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.8577

>  <cLogS>
-3.027

>  <Druglikeness>
0.62832

>  <NP-class probability>
0.43

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCNC1=NC(OC)=NC(NC(C)(C)C)=N1

>  <MS_READY_InChI>
InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

>  <QSAR_READY_SMILES>
CCNC1=NC(OC)=NC(NC(C)(C)C)=N1

>  <QSAR_READY_InChI>
InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

>  <DTXSID>
DTXSID1042445

>  <DTXCID>
DTXCID9022445

>  <CASRN>
33693-04-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.78E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
7.46449

>  <BOILING_POINT_DEGC_TEST_PRED>
323.634

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.73E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.225

>  <DEVTOX_TEST_PRED>
0.957

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000124165

>  <FLASH_POINT_DEGC_TEST_PRED>
179.183

>  <MELTING_POINT_DEGC_TEST_PRED>
122.371

>  <AMES_MUTAGENICITY_TEST_PRED>
0.274

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00264241

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.89E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00383707

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.55E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
6.43678

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.81781

>  <BOILING_POINT_DEGC_OPERA_PRED>
336.467

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.00E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.114405

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.41762

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
383.307

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.09994

>  <MELTING_POINT_DEGC_OPERA_PRED>
123.358

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.01E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000611829

$$$$
Rotenone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 29 33 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.8147 -3.4344 0.0 0
M  V30 2 C 4.8147 -3.4344 0.0 0
M  V30 3 C 4.3147 -2.5684 0.0 0
M  V30 4 C 4.3147 -4.3005 0.0 0 CFG=1
M  V30 5 C 3.3147 -2.5684 0.0 0
M  V30 6 C 4.8147 -1.7024 0.0 0
M  V30 7 C 4.8147 -5.1665 0.0 0
M  V30 8 C 3.3147 -4.3005 0.0 0 CFG=2
M  V30 9 O 2.8147 -3.4344 0.0 0
M  V30 10 C 2.8147 -1.7024 0.0 0
M  V30 11 C 4.3147 -0.8364 0.0 0
M  V30 12 C 4.3147 -6.0325 0.0 0
M  V30 13 C 5.8147 -5.1665 0.0 0
M  V30 14 C 2.8147 -5.1665 0.0 0
M  V30 15 C 3.3147 -0.8364 0.0 0
M  V30 16 C 1.8365 -1.4945 0.0 0
M  V30 17 O 3.3147 -6.0325 0.0 0
M  V30 18 C 4.8147 -6.8985 0.0 0
M  V30 19 C 6.3147 -6.0325 0.0 0
M  V30 20 O 2.6455 -0.0932 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0 CFG=1
M  V30 22 C 5.8147 -6.8985 0.0 0
M  V30 23 O 7.3147 -6.0325 0.0 0
M  V30 24 C 0.866 0.0 0.0 0
M  V30 25 O 6.3147 -7.7646 0.0 0
M  V30 26 C 7.8147 -5.1665 0.0 0
M  V30 27 C 0.866 1.0 0.0 0
M  V30 28 C 0.0 -0.5 0.0 0
M  V30 29 C 7.3147 -7.7646 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 4 2 CFG=1
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 8 4
M  V30 8 1 5 9
M  V30 9 1 5 10
M  V30 10 2 6 11
M  V30 11 2 7 12
M  V30 12 1 7 13
M  V30 13 1 8 14
M  V30 14 2 10 15
M  V30 15 1 10 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 2 13 19
M  V30 19 1 15 20
M  V30 20 1 21 16
M  V30 21 2 18 22
M  V30 22 1 19 23
M  V30 23 1 21 24 CFG=3
M  V30 24 1 22 25
M  V30 25 1 23 26
M  V30 26 2 24 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 8 9 CFG=1
M  V30 30 1 11 15
M  V30 31 1 14 17
M  V30 32 1 19 22
M  V30 33 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 4 8 21)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
310

>  <NAME>
Rotenone

>  <Molecular Formula>
C23H22O6

>  <Monoisotopic Mass>
394.14164

>  <SMILES>
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C

>  <InChI>
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21-/m0/s1

>  <InChIKey>
JUVIOZPCNVVQFO-HBGVWJBISA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Phenylpropanoids and polyketides

>  <Class>
Isoflavonoids

>  <Subclass>
Rotenoids

>  <Parent Level 1>
Rotenones

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.5323

>  <cLogS>
-5.023

>  <Druglikeness>
-13.554

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COC1=CC2=C(C=C1OC)C1C(CO2)OC2=C3CC(OC3=CC=C2C1=O)C(C)=C

>  <MS_READY_InChI>
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3

>  <QSAR_READY_SMILES>
COC1=CC2=C(C=C1OC)C1C(CO2)OC2=C3CC(OC3=CC=C2C1=O)C(C)=C

>  <QSAR_READY_InChI>
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3

>  <DTXSID>
DTXSID6021248

>  <DTXCID>
DTXCID901248

>  <CASRN>
83-79-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.14E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
35.8096

>  <BOILING_POINT_DEGC_TEST_PRED>
523.472

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.37E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.293

>  <DEVTOX_TEST_PRED>
0.863

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
9.82E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
235.279

>  <MELTING_POINT_DEGC_TEST_PRED>
175.545

>  <AMES_MUTAGENICITY_TEST_PRED>
0.333

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.000709578

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.18E-10

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.48E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.24E-10

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
25.7136

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.36189

>  <BOILING_POINT_DEGC_OPERA_PRED>
425.934

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.81E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.257335

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.695

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
10020

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.09762

>  <MELTING_POINT_DEGC_OPERA_PRED>
176.003

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.67E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.29E-05

$$$$
Enilconazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 -1.5 0.0 0
M  V30 2 C 2.598 -2.0 0.0 0
M  V30 3 C 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 -3.0 0.0 0
M  V30 5 C 4.3301 -2.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 7 C 3.4641 -3.5 0.0 0
M  V30 8 C 4.3301 -2.9999 0.0 0
M  V30 9 O 2.598 0.0 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 Cl 3.4641 -4.5 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 0.866 0.0 0.0 0
M  V30 15 C 5.3006 -1.4945 0.0 0
M  V30 16 C 6.1096 -0.0932 0.0 0
M  V30 17 C 0.0 -0.5 0.0 0
M  V30 18 N 6.2788 -1.7024 0.0 0
M  V30 19 C 6.7788 -0.8364 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9 CFG=1
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 7 8
M  V30 20 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
311

>  <NAME>
Enilconazole

>  <Molecular Formula>
C14H14N2OCl2

>  <Monoisotopic Mass>
296.048317

>  <SMILES>
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C

>  <InChI>
InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2/t14-/m0/s1

>  <InChIKey>
PZBPKYOVPCNPJY-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Benzylethers

>  <Parent Level 1>
Benzylethers

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.8955

>  <cLogS>
-2.795

>  <Druglikeness>
-1.7663

>  <NP-class probability>
0.04

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C

>  <MS_READY_InChI>
InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2/t14-/m0/s1

>  <QSAR_READY_SMILES>
ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C

>  <QSAR_READY_InChI>
InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2/t14-/m0/s1

>  <DTXSID>
DTXSID8024151

>  <DTXCID>
DTXCID504151

>  <CASRN>
35554-44-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
8.66E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
168.655

>  <BOILING_POINT_DEGC_TEST_PRED>
344.153

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.03E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.267

>  <DEVTOX_TEST_PRED>
0.281

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.53E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
218.994

>  <MELTING_POINT_DEGC_TEST_PRED>
53.234

>  <AMES_MUTAGENICITY_TEST_PRED>
0.541

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00289734

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
46.485

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
134.601

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000008531

>  <VISCOSITY_CP_CP_TEST_PRED>
19.6789

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.14E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000328095

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
5.75E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
35.1016

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35742

>  <BOILING_POINT_DEGC_OPERA_PRED>
346.993

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.32E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
4.21194

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.83676

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
5334.19

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.81811

>  <MELTING_POINT_DEGC_OPERA_PRED>
52.7705

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.20E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000613441

$$$$
Acibenzolar-S-methyl
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.672 -1.4781 0.0 0
M  V30 2 N 4.6665 -1.5826 0.0 0
M  V30 3 C 3.4641 -0.4999 0.0 0
M  V30 4 N 5.0732 -0.6691 0.0 0
M  V30 5 C 2.598 0.0 0.0 0
M  V30 6 C 4.3301 0.0 0.0 0
M  V30 7 C 1.732 -0.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 4.3301 1.0 0.0 0
M  V30 10 S 0.866 0.0 0.0 0
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 C 3.4641 1.4999 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 2 7 11
M  V30 11 2 8 12
M  V30 12 1 10 13
M  V30 13 1 4 6
M  V30 14 1 9 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
312

>  <NAME>
Acibenzolar-S-methyl

>  <Molecular Formula>
C8H6N2OS2

>  <Monoisotopic Mass>
209.992153

>  <SMILES>
CSC(=O)C1=CC=CC2=C1SN=N2

>  <InChI>
InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3

>  <InChIKey>
UELITFHSCLAHKR-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzothiadiazoles

>  <Subclass>


>  <Parent Level 1>
Benzothiadiazoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.6106

>  <cLogS>
-3.807

>  <Druglikeness>
-4.5873

>  <NP-class probability>
0.15

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CSC(=O)C1=CC=CC2=C1SN=N2

>  <MS_READY_InChI>
InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3

>  <QSAR_READY_SMILES>
CSC(=O)C1=CC=CC2=C1SN=N2

>  <QSAR_READY_InChI>
InChI=1S/C8H6N2OS2/c1-12-8(11)5-3-2-4-6-7(5)13-10-9-6/h2-4H,1H3

>  <DTXSID>
DTXSID1032519

>  <DTXCID>
DTXCID9012519

>  <CASRN>
135158-54-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.18E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
1.398

>  <DEVTOX_TEST_PRED>
0.647

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.62E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
9.25678

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.18068

>  <BOILING_POINT_DEGC_OPERA_PRED>
267.018

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
7.68E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.0798104

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
6.71771

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
946.203

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.09751

>  <MELTING_POINT_DEGC_OPERA_PRED>
132.884

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.29E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.66E-05

$$$$
Bupirimate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 -0.75 0.0 0
M  V30 2 O 1.848 -2.049 0.0 0
M  V30 3 O 3.348 -2.049 0.0 0
M  V30 4 O 3.8971 0.0 0.0 0
M  V30 5 N 1.299 0.0 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 1.299 1.5 0.0 0
M  V30 8 C 0.0 -0.75 0.0 0
M  V30 9 N 5.1961 -2.25 0.0 0
M  V30 10 C 6.4952 0.0 0.0 0
M  V30 11 C 6.4952 -3.0 0.0 0
M  V30 12 C 7.7942 -0.75 0.0 0
M  V30 13 C 6.4952 1.5 0.0 0
M  V30 14 N 7.7942 -2.25 0.0 0
M  V30 15 N 6.4952 -4.5 0.0 0
M  V30 16 C 9.0932 0.0 0.0 0
M  V30 17 C 5.1961 2.25 0.0 0
M  V30 18 C 5.1961 -5.25 0.0 0
M  V30 19 C 5.1961 3.75 0.0 0
M  V30 20 C 5.1961 -6.75 0.0 0
M  V30 21 C 3.8971 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 1 6 10
M  V30 10 1 9 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 18 20
M  V30 20 1 19 21
M  V30 21 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
313

>  <NAME>
Bupirimate

>  <Molecular Formula>
C13H24N4O3S

>  <Monoisotopic Mass>
316.156911

>  <SMILES>
CCCCC1=C(OS(=O)(=O)N(C)C)N=C(NCC)N=C1C

>  <InChI>
InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)

>  <InChIKey>
DSKJPMWIHSOYEA-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Diazines

>  <Subclass>
Pyrimidines and pyrimidine derivatives

>  <Parent Level 1>
Aminopyrimidines and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.423

>  <cLogS>
-2.74

>  <Druglikeness>
-5.0831

>  <NP-class probability>
0.1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCCCC1=C(OS(=O)(=O)N(C)C)N=C(NCC)N=C1C

>  <MS_READY_InChI>
InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)

>  <QSAR_READY_SMILES>
CCCCC1=C(OS(=O)(=O)N(C)C)N=C(NCC)N=C1C

>  <QSAR_READY_InChI>
InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)

>  <DTXSID>
DTXSID6041688

>  <DTXCID>
DTXCID4021688

>  <CASRN>
41483-43-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.14E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
9.46E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.296

>  <DEVTOX_TEST_PRED>
0.969

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
7.55E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
220.404

>  <MELTING_POINT_DEGC_TEST_PRED>
116.497

>  <AMES_MUTAGENICITY_TEST_PRED>
0.352

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00148252

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.13E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000659174

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.76E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1.6905

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.65196

>  <BOILING_POINT_DEGC_OPERA_PRED>
349.367

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.08E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
0.774304

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.6659

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
298.805

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.7003

>  <MELTING_POINT_DEGC_OPERA_PRED>
50.6255

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.48E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.12E-05

$$$$
Buprofezin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.9027 0.0 0.0 0
M  V30 2 C 2.6018 -0.751 0.0 0
M  V30 3 C 5.2036 -0.751 0.0 0
M  V30 4 N 1.3009 0.0 0.0 0
M  V30 5 N 2.6018 -2.2532 0.0 0
M  V30 6 N 5.2036 -2.2532 0.0 0
M  V30 7 C 0.0 -0.751 0.0 0
M  V30 8 C 3.9027 -3.0043 0.0 0
M  V30 9 C 1.3009 -3.0043 0.0 0
M  V30 10 C 6.5045 -3.0043 0.0 0
M  V30 11 C 0.8013 -1.9648 0.0 0
M  V30 12 C -1.3009 -1.5021 0.0 0
M  V30 13 C -0.751 0.5498 0.0 0
M  V30 14 O 3.9027 -4.5065 0.0 0
M  V30 15 C 0.0 -2.2532 0.0 0
M  V30 16 C 1.3009 -4.5065 0.0 0
M  V30 17 C 6.5045 -4.5065 0.0 0
M  V30 18 C 7.8054 -2.2532 0.0 0
M  V30 19 C 7.8054 -5.2575 0.0 0
M  V30 20 C 9.1064 -3.0043 0.0 0
M  V30 21 C 9.1064 -4.5065 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4 CFG=2
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 1 9 15
M  V30 15 1 9 16
M  V30 16 2 10 17
M  V30 17 1 10 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 6 8
M  V30 22 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
314

>  <NAME>
Buprofezin

>  <Molecular Formula>
C16H23N3OS

>  <Monoisotopic Mass>
305.156182

>  <SMILES>
CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C

>  <InChI>
InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3

>  <InChIKey>
PRLVTUNWOQKEAI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Thiadiazinanes

>  <Subclass>


>  <Parent Level 1>
Thiadiazinanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.0091

>  <cLogS>
-5.008

>  <Druglikeness>
-1.8429

>  <NP-class probability>
0.07

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C

>  <MS_READY_InChI>
InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3

>  <QSAR_READY_SMILES>
CC(C)N1C(SCN(C1=O)C1=CC=CC=C1)=NC(C)(C)C

>  <QSAR_READY_InChI>
InChI=1S/C16H23N3OS/c1-12(2)19-14(17-16(3,4)5)21-11-18(15(19)20)13-9-7-6-8-10-13/h6-10,12H,11H2,1-5H3

>  <DTXSID>
DTXSID8034401

>  <DTXCID>
DTXCID6014401

>  <CASRN>
69327-76-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.68E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
65.3131

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.85E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.177

>  <DEVTOX_TEST_PRED>
0.248

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
212.953

>  <MELTING_POINT_DEGC_TEST_PRED>
95.449

>  <AMES_MUTAGENICITY_TEST_PRED>
0.774

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00420727

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.80E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.01E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.38E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
52.49

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
6.89035

>  <BOILING_POINT_DEGC_OPERA_PRED>
353.763

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.28E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.14324

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.6306

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1447.32

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.29853

>  <MELTING_POINT_DEGC_OPERA_PRED>
104.939

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
9.36E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.11E-06

$$$$
Carboxin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 17 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 2.598 1.0 0.0 0
M  V30 2 C 2.598 0.0 0.0 0
M  V30 3 C 3.4641 1.4999 0.0 0
M  V30 4 C 3.4641 -0.5 0.0 0
M  V30 5 C 1.732 -0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 O 4.3301 0.0 0.0 0
M  V30 8 C 3.4641 -1.5 0.0 0
M  V30 9 O 1.732 -1.5 0.0 0
M  V30 10 N 0.866 0.0 0.0 0
M  V30 11 C 0.0 -0.5 0.0 0
M  V30 12 C -0.866 0.0 0.0 0
M  V30 13 C 0.0 -1.4999 0.0 0
M  V30 14 C -1.732 -0.4999 0.0 0
M  V30 15 C -0.866 -1.9999 0.0 0
M  V30 16 C -1.732 -1.4999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 5 10
M  V30 10 1 10 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 6 7
M  V30 17 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
315

>  <NAME>
Carboxin

>  <Molecular Formula>
C12H13NO2S

>  <Monoisotopic Mass>
235.066699

>  <SMILES>
CC1=C(SCCO1)C(=O)NC1=CC=CC=C1

>  <InChI>
InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

>  <InChIKey>
GYSSRZJIHXQEHQ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Anilides

>  <Parent Level 1>
Anilides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.725

>  <cLogS>
-3.072

>  <Druglikeness>
0.17663

>  <NP-class probability>
0.12

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=C(SCCO1)C(=O)NC1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

>  <QSAR_READY_SMILES>
CC1=C(SCCO1)C(=O)NC1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,14)

>  <DTXSID>
DTXSID0023951

>  <DTXCID>
DTXCID003951

>  <CASRN>
5234-68-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.10E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
6.71429

>  <BOILING_POINT_DEGC_TEST_PRED>
381.316

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.73E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.254

>  <DEVTOX_TEST_PRED>
0.24

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.06E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
217.237

>  <MELTING_POINT_DEGC_TEST_PRED>
102.49

>  <AMES_MUTAGENICITY_TEST_PRED>
0.233

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
144.359

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
57.4116

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.07E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000304789

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.80E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8.05338

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.165

>  <BOILING_POINT_DEGC_OPERA_PRED>
315.742

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.06E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.103105

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.6391

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
256.564

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.14048

>  <MELTING_POINT_DEGC_OPERA_PRED>
91.5922

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.50E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000698

$$$$
Ethofumesate
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 19 20 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 10.7711 0.5046 0.0 0
M  V30 2 O 9.4721 -0.2453 0.0 0
M  V30 3 O 12.0701 1.2546 0.0 0
M  V30 4 O 10.0211 1.8036 0.0 0
M  V30 5 C 11.5211 -0.7944 0.0 0
M  V30 6 C 8.5211 1.8036 0.0 0
M  V30 7 C 7.7711 0.5046 0.0 0
M  V30 8 C 7.7711 3.1026 0.0 0
M  V30 9 C 6.2711 0.5046 0.0 0
M  V30 10 C 6.2711 3.1026 0.0 0
M  V30 11 C 5.5211 1.8036 0.0 0
M  V30 12 C 5.2674 -0.6101 0.0 0
M  V30 13 O 4.0539 1.4917 0.0 0
M  V30 14 C 3.8971 0.0 0.0 0 CFG=2
M  V30 15 C 4.8039 -2.0366 0.0 0
M  V30 16 C 6.2711 -1.7247 0.0 0
M  V30 17 O 2.598 -0.75 0.0 0
M  V30 18 C 1.299 0.0 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 2 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 1 4 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 2 8 10
M  V30 10 2 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 14 12
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17 CFG=1
M  V30 17 1 17 18
M  V30 18 1 18 19
M  V30 19 1 10 11
M  V30 20 1 13 14
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
316

>  <NAME>
Ethofumesate

>  <Molecular Formula>
C13H18O5S

>  <Monoisotopic Mass>
286.087495

>  <SMILES>
CCOC1OC2=C(C=C(OS(C)(=O)=O)C=C2)C1(C)C

>  <InChI>
InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3/t12-/m1/s1

>  <InChIKey>
IRCMYGHHKLLGHV-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Coumarans

>  <Subclass>


>  <Parent Level 1>
Coumarans

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.4486

>  <cLogS>
-3.41

>  <Druglikeness>
-6.1493

>  <NP-class probability>
0.34

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCOC1OC2=C(C=C(OS(C)(=O)=O)C=C2)C1(C)C

>  <MS_READY_InChI>
InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3/t12-/m1/s1

>  <QSAR_READY_SMILES>
CCOC1OC2=C(C=C(OS(C)(=O)=O)C=C2)C1(C)C

>  <QSAR_READY_InChI>
InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3/t12-/m1/s1

>  <DTXSID>
DTXSID8034580

>  <DTXCID>
DTXCID6014580

>  <CASRN>
26225-79-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
7.00E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
344.256

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.43E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.304

>  <DEVTOX_TEST_PRED>
1.005

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
9.66E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
218.225

>  <MELTING_POINT_DEGC_TEST_PRED>
80.103

>  <AMES_MUTAGENICITY_TEST_PRED>
0.666

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00410204

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000158855

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
8.47E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000549541

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.58E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
1.91856

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.72739

>  <BOILING_POINT_DEGC_OPERA_PRED>
315.005

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.25E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
1.08453

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.77586

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
338.726

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.70255

>  <MELTING_POINT_DEGC_OPERA_PRED>
71.0647

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.91E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000258927

$$$$
Fenamidone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.0 -0.5 0.0 0
M  V30 4 N 1.8365 -1.4945 0.0 0
M  V30 5 N 2.6455 -0.0932 0.0 0
M  V30 6 C 2.8147 -1.7024 0.0 0 CFG=2
M  V30 7 N 2.8535 0.8848 0.0 0
M  V30 8 C 3.3147 -0.8364 0.0 0
M  V30 9 C 3.2214 -2.6159 0.0 0
M  V30 10 C 2.1854 -2.4795 0.0 0
M  V30 11 C 2.1103 1.554 0.0 0
M  V30 12 O 4.3092 -0.7318 0.0 0
M  V30 13 C 2.6336 -3.4249 0.0 0
M  V30 14 C 4.2159 -2.7205 0.0 0
M  V30 15 C 2.3182 2.5321 0.0 0
M  V30 16 C 1.1593 1.2449 0.0 0
M  V30 17 C 3.0404 -4.3385 0.0 0
M  V30 18 C 4.6227 -3.634 0.0 0
M  V30 19 C 1.5751 3.2012 0.0 0
M  V30 20 C 0.4161 1.9141 0.0 0
M  V30 21 C 4.0349 -4.443 0.0 0
M  V30 22 C 0.624 2.8922 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 6 4
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10 CFG=1
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 2 11 15
M  V30 15 1 11 16
M  V30 16 1 13 17
M  V30 17 2 14 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 2 17 21
M  V30 21 2 19 22
M  V30 22 1 6 8
M  V30 23 1 18 21
M  V30 24 1 20 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
317

>  <NAME>
Fenamidone

>  <Molecular Formula>
C17H17N3OS

>  <Monoisotopic Mass>
311.109232

>  <SMILES>
CSC1=N[C@](C)(C(=O)N1NC1=CC=CC=C1)C1=CC=CC=C1

>  <InChI>
InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m0/s1

>  <InChIKey>
LMVPQMGRYSRMIW-KRWDZBQOSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboxylic acids and derivatives

>  <Subclass>
Amino acids, peptides, and analogues

>  <Parent Level 1>
Amino acids and derivatives

>  <Parent Level 2>
Alpha amino acids and derivatives

>  <Parent Level 3>


>  <cLogP>
3.3167

>  <cLogS>
-3.563

>  <Druglikeness>
4.3102

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CSC1=NC(C)(C(=O)N1NC1=CC=CC=C1)C1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m1/s1

>  <QSAR_READY_SMILES>
CSC1=NC(C)(C(=O)N1NC1=CC=CC=C1)C1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C17H17N3OS/c1-17(13-9-5-3-6-10-13)15(21)20(16(18-17)22-2)19-14-11-7-4-8-12-14/h3-12,19H,1-2H3/t17-/m1/s1

>  <DTXSID>
DTXSID2034590

>  <DTXCID>
DTXCID0014590

>  <CASRN>
161326-34-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.33E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
30.903

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.38E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.316

>  <DEVTOX_TEST_PRED>
0.105

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
240.408

>  <MELTING_POINT_DEGC_TEST_PRED>
143.784

>  <AMES_MUTAGENICITY_TEST_PRED>
0.588

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.07E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.23E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.38E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
79.2951

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
8.38196

>  <BOILING_POINT_DEGC_OPERA_PRED>
358.987

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
7.55E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
1.21674

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.7603

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2162.4

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.74697

>  <MELTING_POINT_DEGC_OPERA_PRED>
192.363

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.16E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.50E-05

$$$$
Fipronil
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.8037 -1.9114 0.0 0
M  V30 2 C 4.2159 -2.7205 0.0 0
M  V30 3 C 3.2214 -2.6159 0.0 0
M  V30 4 C 4.6227 -3.634 0.0 0
M  V30 5 N 2.8147 -1.7024 0.0 0
M  V30 6 C 2.6336 -3.4249 0.0 0
M  V30 7 C 4.0349 -4.443 0.0 0
M  V30 8 N 3.3147 -0.8364 0.0 0
M  V30 9 C 1.8365 -1.4945 0.0 0
M  V30 10 Cl 1.6391 -3.3204 0.0 0
M  V30 11 C 3.0404 -4.3385 0.0 0
M  V30 12 C 4.4416 -5.3566 0.0 0
M  V30 13 C 2.6455 -0.0932 0.0 0
M  V30 14 N 1.0934 -2.1636 0.0 0
M  V30 15 C 1.732 -0.5 0.0 0
M  V30 16 F 5.3552 -4.9498 0.0 0
M  V30 17 F 4.8484 -6.2701 0.0 0
M  V30 18 F 3.5281 -5.7633 0.0 0
M  V30 19 C 2.8535 0.8848 0.0 0
M  V30 20 S 0.866 0.0 0.0 0 CFG=1
M  V30 21 N 3.0614 1.863 0.0 0
M  V30 22 O 0.866 1.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 24 F 0.4999 -1.366 0.0 0
M  V30 25 F -0.866 -0.9999 0.0 0
M  V30 26 F -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 9 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 20 15 CFG=3
M  V30 20 3 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 7 11
M  V30 27 1 13 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
318

>  <NAME>
Fipronil

>  <Molecular Formula>
C12H4N4OCl2F6S

>  <Monoisotopic Mass>
435.938703

>  <SMILES>
NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F

>  <InChI>
InChI=1S/C12H6Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22,26H2

>  <InChIKey>
ZOCSXAVNDGMNBV-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Azoles

>  <Subclass>
Pyrazoles

>  <Parent Level 1>
Phenylpyrazoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.022

>  <cLogS>
-5.449

>  <Druglikeness>
-8.5395

>  <NP-class probability>
0.6

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F

>  <MS_READY_InChI>
InChI=1S/C12H6Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22,26H2

>  <QSAR_READY_SMILES>
NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F

>  <QSAR_READY_InChI>
InChI=1S/C12H6Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22,26H2

>  <DTXSID>
DTXSID4034609

>  <DTXCID>
DTXCID2014609

>  <CASRN>
120068-37-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.82E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.43E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.913

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.96E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
249.86

>  <MELTING_POINT_DEGC_TEST_PRED>
172.249

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000065013

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.45E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
5.12794

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54338

>  <BOILING_POINT_DEGC_OPERA_PRED>
336.486

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.16E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.618058

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.5369

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
411.369

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.99786

>  <MELTING_POINT_DEGC_OPERA_PRED>
200.487

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.77E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000006166

$$$$
Flufenacet
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.1096 -0.0932 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 6.7788 -0.8364 0.0 0
M  V30 4 O 4.3301 0.0 0.0 0
M  V30 5 N 5.3006 -1.4945 0.0 0
M  V30 6 N 6.2788 -1.7024 0.0 0
M  V30 7 C 7.7733 -0.7318 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 F 7.6688 0.2626 0.0 0
M  V30 10 F 8.7678 -0.6273 0.0 0
M  V30 11 F 7.8778 -1.7264 0.0 0
M  V30 12 C 2.598 0.0 0.0 0
M  V30 13 O 2.598 1.0 0.0 0
M  V30 14 N 1.732 -0.5 0.0 0
M  V30 15 C 1.732 -1.5 0.0 0
M  V30 16 C 0.866 0.0 0.0 0
M  V30 17 C 0.866 -1.9999 0.0 0
M  V30 18 C 2.598 -2.0 0.0 0
M  V30 19 C 0.866 1.0 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 21 C 0.866 -2.9999 0.0 0
M  V30 22 C 2.598 -3.0 0.0 0
M  V30 23 C 1.732 -3.5 0.0 0
M  V30 24 F 1.732 -4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 2 12 13
M  V30 13 1 12 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 2 21 23
M  V30 23 1 23 24
M  V30 24 1 5 6
M  V30 25 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
319

>  <NAME>
Flufenacet

>  <Molecular Formula>
C14H13N3O2F4S

>  <Monoisotopic Mass>
363.066459

>  <SMILES>
CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1

>  <InChI>
InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3

>  <InChIKey>
IANUJLZYFUDJIH-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Anilides

>  <Parent Level 1>
Anilides

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.1891

>  <cLogS>
-3.861

>  <Druglikeness>
-10.905

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1

>  <MS_READY_InChI>
InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3

>  <QSAR_READY_SMILES>
CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3

>  <DTXSID>
DTXSID2032552

>  <DTXCID>
DTXCID0012552

>  <CASRN>
142459-58-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.50E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
51.9996

>  <BOILING_POINT_DEGC_TEST_PRED>
362.085

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.18E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.491

>  <DEVTOX_TEST_PRED>
0.742

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
222.939

>  <MELTING_POINT_DEGC_TEST_PRED>
74.634

>  <AMES_MUTAGENICITY_TEST_PRED>
0.556

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00399945

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.51E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.64E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.39E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
10.9572

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54132

>  <BOILING_POINT_DEGC_OPERA_PRED>
350.458

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
8.13E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.528039

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.29082

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1766.01

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.19999

>  <MELTING_POINT_DEGC_OPERA_PRED>
76.0423

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.76E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000153939

$$$$
Mefenacet
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.6519 1.4917 0.0 0
M  V30 2 C 6.4951 0.0 0.0 0
M  V30 3 C 8.1192 1.8036 0.0 0
M  V30 4 O 5.1961 -0.75 0.0 0
M  V30 5 N 7.8655 -0.6101 0.0 0
M  V30 6 C 8.8692 0.5046 0.0 0
M  V30 7 C 8.8692 3.1026 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 C 10.3692 0.5046 0.0 0
M  V30 10 C 10.3692 3.1026 0.0 0
M  V30 11 C 2.598 -0.75 0.0 0
M  V30 12 C 11.1192 1.8036 0.0 0
M  V30 13 O 2.598 -2.25 0.0 0
M  V30 14 N 1.299 0.0 0.0 0
M  V30 15 C 1.299 1.5 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 17 C 2.598 2.25 0.0 0
M  V30 18 C 0.0 2.2499 0.0 0
M  V30 19 C 2.598 3.75 0.0 0
M  V30 20 C 0.0 3.75 0.0 0
M  V30 21 C 1.299 4.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 14 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 5 6
M  V30 22 1 10 12
M  V30 23 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
320

>  <NAME>
Mefenacet

>  <Molecular Formula>
C16H14N2O2S

>  <Monoisotopic Mass>
298.077598

>  <SMILES>
CN(C(=O)COC1=NC2=CC=CC=C2S1)C1=CC=CC=C1

>  <InChI>
InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3

>  <InChIKey>
XIGAUIHYSDTJHW-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzothiazoles

>  <Subclass>


>  <Parent Level 1>
Benzothiazoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.4338

>  <cLogS>
-3.851

>  <Druglikeness>
2.6309

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CN(C(=O)COC1=NC2=CC=CC=C2S1)C1=CC=CC=C1

>  <MS_READY_InChI>
InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3

>  <QSAR_READY_SMILES>
CN(C(=O)COC1=NC2=CC=CC=C2S1)C1=CC=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3

>  <DTXSID>
DTXSID7058173

>  <DTXCID>
DTXCID3031941

>  <CASRN>
73250-68-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.46E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
20.4644

>  <BOILING_POINT_DEGC_TEST_PRED>
380.36

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.70E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.342

>  <DEVTOX_TEST_PRED>
0.539

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
253.073

>  <MELTING_POINT_DEGC_TEST_PRED>
124.123

>  <AMES_MUTAGENICITY_TEST_PRED>
0.398

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00250035

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
3.66E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
97.051

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.43E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000109396

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.38E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
17.3252

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35264

>  <BOILING_POINT_DEGC_OPERA_PRED>
371.035

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
6.65E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.645886

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.5209

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1367

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.22944

>  <MELTING_POINT_DEGC_OPERA_PRED>
134.691

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.82E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.35E-05

$$$$
Methoprotryne
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 -3.0 0.0 0
M  V30 2 C 6.0621 -2.0 0.0 0
M  V30 3 C 6.9282 -3.5 0.0 0
M  V30 4 N 6.9282 -1.5 0.0 0
M  V30 5 N 5.1961 -1.4999 0.0 0
M  V30 6 C 6.9282 -0.5 0.0 0
M  V30 7 C 5.1961 -0.5 0.0 0
M  V30 8 N 6.0621 0.0 0.0 0
M  V30 9 N 7.7942 0.0 0.0 0
M  V30 10 N 4.3301 0.0 0.0 0
M  V30 11 C 8.6602 -0.5 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 8.6602 -1.5 0.0 0
M  V30 14 C 9.5262 0.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 O 0.866 0.0 0.0 0
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 15 16
M  V30 16 1 16 17
M  V30 17 1 17 18
M  V30 18 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
321

>  <NAME>
Methoprotryne

>  <Molecular Formula>
C11H21N5OS

>  <Monoisotopic Mass>
271.14668

>  <SMILES>
COCCCNC1=NC(NC(C)C)=NC(SC)=N1

>  <InChI>
InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)

>  <InChIKey>
DDUIUBPJPOKOMV-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Triazines

>  <Subclass>
1,3,5-triazines

>  <Parent Level 1>
Methylthio-s-triazines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.8525

>  <cLogS>
-3.137

>  <Druglikeness>
1.3125

>  <NP-class probability>
0.02

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
COCCCNC1=NC(NC(C)C)=NC(SC)=N1

>  <MS_READY_InChI>
InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)

>  <QSAR_READY_SMILES>
COCCCNC1=NC(NC(C)C)=NC(SC)=N1

>  <QSAR_READY_InChI>
InChI=1S/C11H21N5OS/c1-8(2)13-10-14-9(12-6-5-7-17-3)15-11(16-10)18-4/h8H,5-7H2,1-4H3,(H2,12,13,14,15,16)

>  <DTXSID>
DTXSID2040286

>  <DTXCID>
DTXCID0020286

>  <CASRN>
841-06-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.76E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
5.45758

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
9.08E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.17

>  <DEVTOX_TEST_PRED>
0.594

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
0.000107399

>  <FLASH_POINT_DEGC_TEST_PRED>
199.106

>  <MELTING_POINT_DEGC_TEST_PRED>
72.44

>  <AMES_MUTAGENICITY_TEST_PRED>
0.555

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00548277

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.48E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000845279

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.64E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
7.72357

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.88787

>  <BOILING_POINT_DEGC_OPERA_PRED>
332.354

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.77E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.177564

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.26105

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
524.635

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.81769

>  <MELTING_POINT_DEGC_OPERA_PRED>
93.4855

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.86E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0011665

$$$$
Metribuzin
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 0.866 0.0 0.0 0
M  V30 2 C 1.732 -0.5 0.0 0
M  V30 3 C 0.0 -0.5 0.0 0
M  V30 4 N 1.732 -1.5 0.0 0
M  V30 5 N 2.598 0.0 0.0 0
M  V30 6 N 2.598 -2.0 0.0 0
M  V30 7 N 2.598 0.9999 0.0 0
M  V30 8 C 3.4641 -0.5 0.0 0
M  V30 9 C 3.4641 -1.5 0.0 0
M  V30 10 O 4.3301 0.0 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 C 4.8301 -1.1339 0.0 0
M  V30 13 C 5.1961 -2.5 0.0 0
M  V30 14 C 3.8301 -2.866 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 2 6 9
M  V30 9 2 8 10
M  V30 10 1 9 11
M  V30 11 1 11 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 8 9
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
322

>  <NAME>
Metribuzin

>  <Molecular Formula>
C8H14N4OS

>  <Monoisotopic Mass>
214.088831

>  <SMILES>
CSC1=NN=C(C(=O)N1N)C(C)(C)C

>  <InChI>
InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3

>  <InChIKey>
FOXFZRUHNHCZPX-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organosulfur compounds

>  <Class>
Thioethers

>  <Subclass>
Aryl thioethers

>  <Parent Level 1>
Aryl thioethers

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.0058

>  <cLogS>
-2.708

>  <Druglikeness>
-4.0821

>  <NP-class probability>
0.04

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CSC1=NN=C(C(=O)N1N)C(C)(C)C

>  <MS_READY_InChI>
InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3

>  <QSAR_READY_SMILES>
CSC1=NN=C(C(=O)N1N)C(C)(C)C

>  <QSAR_READY_InChI>
InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3

>  <DTXSID>
DTXSID6024204

>  <DTXCID>
DTXCID404204

>  <CASRN>
21087-64-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.36E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.11E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.17

>  <DEVTOX_TEST_PRED>
0.056

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
126.564

>  <AMES_MUTAGENICITY_TEST_PRED>
0.63

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00426579

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00851138

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.89E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
3.32533

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.75993

>  <BOILING_POINT_DEGC_OPERA_PRED>
300.037

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.22E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.100676

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.51384

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
51.3347

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.70002

>  <MELTING_POINT_DEGC_OPERA_PRED>
126.046

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.39E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00519961

$$$$
Prometryn
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 3.0 0.0 0
M  V30 4 N 2.598 1.0 0.0 0
M  V30 5 N 4.3301 1.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 N 3.4641 -0.4999 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 5.1961 -1.5 0.0 0
M  V30 13 C 0.866 1.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 15 C 4.3301 -2.0 0.0 0
M  V30 16 C 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
323

>  <NAME>
Prometryn

>  <Molecular Formula>
C10H19N5S

>  <Monoisotopic Mass>
241.136115

>  <SMILES>
CSC1=NC(NC(C)C)=NC(NC(C)C)=N1

>  <InChI>
InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

>  <InChIKey>
AAEVYOVXGOFMJO-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Triazines

>  <Subclass>
1,3,5-triazines

>  <Parent Level 1>
Methylthio-s-triazines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.2562

>  <cLogS>
-3.624

>  <Druglikeness>
0.92514

>  <NP-class probability>
0.05

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CSC1=NC(NC(C)C)=NC(NC(C)C)=N1

>  <MS_READY_InChI>
InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

>  <QSAR_READY_SMILES>
CSC1=NC(NC(C)C)=NC(NC(C)C)=N1

>  <QSAR_READY_InChI>
InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)

>  <DTXSID>
DTXSID4024272

>  <DTXCID>
DTXCID704272

>  <CASRN>
7287-19-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.91E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
9.35406

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.86E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.165

>  <DEVTOX_TEST_PRED>
0.57

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.10E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
186.492

>  <MELTING_POINT_DEGC_TEST_PRED>
90.639

>  <AMES_MUTAGENICITY_TEST_PRED>
0.177

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00758578

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
9.59E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000322849

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.54E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
12.3274

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.74669

>  <BOILING_POINT_DEGC_OPERA_PRED>
338.851

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.31E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.144942

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.11123

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
707.421

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.51124

>  <MELTING_POINT_DEGC_OPERA_PRED>
118.767

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.24E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000110677

$$$$
Propargite
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.732 -0.5 0.0 0
M  V30 2 O 1.732 -1.5 0.0 0
M  V30 3 O 2.598 0.0 0.0 0
M  V30 4 O 0.866 0.0 0.0 0
M  V30 5 C 3.4641 -0.5 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 3.4641 -1.5 0.0 0
M  V30 8 C 4.3301 0.0 0.0 0
M  V30 9 C 0.0 -1.5 0.0 0
M  V30 10 O 2.598 -1.9999 0.0 0
M  V30 11 C 4.3301 -2.0 0.0 0
M  V30 12 C 5.1961 -0.5 0.0 0
M  V30 13 C 0.0 -2.5 0.0 0
M  V30 14 C 2.598 -2.9999 0.0 0
M  V30 15 C 5.1961 -1.5 0.0 0
M  V30 16 C 1.732 -3.4999 0.0 0
M  V30 17 C 3.4641 -3.5 0.0 0
M  V30 18 C 1.732 -4.4999 0.0 0
M  V30 19 C 3.4641 -4.5 0.0 0
M  V30 20 C 2.598 -5.0 0.0 0
M  V30 21 C 2.598 -6.0 0.0 0
M  V30 22 C 3.598 -6.0 0.0 0
M  V30 23 C 2.598 -7.0 0.0 0
M  V30 24 C 1.598 -5.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 7 11
M  V30 11 1 8 12
M  V30 12 3 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 14 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 1 12 15
M  V30 25 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
324

>  <NAME>
Propargite

>  <Molecular Formula>
C19H26O4S

>  <Monoisotopic Mass>
350.15518

>  <SMILES>
CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1

>  <InChI>
InChI=1S/C19H28O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14,24H2,2-4H3

>  <InChIKey>
ZYHMJXZULPZUED-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenylpropanes

>  <Parent Level 1>
Phenylpropanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.0301

>  <cLogS>
-6.461

>  <Druglikeness>
-8.8791

>  <NP-class probability>
0.4

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1

>  <MS_READY_InChI>
InChI=1S/C19H28O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14,24H2,2-4H3

>  <QSAR_READY_SMILES>
CC(C)(C)C1=CC=C(OC2CCCCC2OS(=O)OCC#C)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C19H28O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14,24H2,2-4H3

>  <DTXSID>
DTXSID4024276

>  <DTXCID>
DTXCID304276

>  <CASRN>
2312-35-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.31E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
325.241

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
1.156

>  <DEVTOX_TEST_PRED>
0.793

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.50E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
226.232

>  <MELTING_POINT_DEGC_TEST_PRED>
23.328

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.011885

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.80E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.71E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.94E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
10.8798

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.67208

>  <BOILING_POINT_DEGC_OPERA_PRED>
362.007

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.44E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
0.567786

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.6946

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
3973.9

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.99861

>  <MELTING_POINT_DEGC_OPERA_PRED>
198.998

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.01E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.08E-06

$$$$
Thiofanox
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 13 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 6.0621 0.0 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0
M  V30 3 C 6.9282 -0.5 0.0 0
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 N 3.4641 -0.5 0.0 0
M  V30 6 C 4.3301 1.0 0.0 0
M  V30 7 O 2.598 0.0 0.0 0
M  V30 8 C 3.3301 1.0 0.0 0
M  V30 9 C 4.3301 2.0 0.0 0
M  V30 10 C 5.3301 0.9999 0.0 0
M  V30 11 C 1.732 -0.5 0.0 0
M  V30 12 O 1.732 -1.5 0.0 0
M  V30 13 N 0.866 0.0 0.0 0
M  V30 14 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 4 5 CFG=2
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 6 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 2 11 12
M  V30 12 1 11 13
M  V30 13 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
325

>  <NAME>
Thiofanox

>  <Molecular Formula>
C9H18N2O2S

>  <Monoisotopic Mass>
218.108898

>  <SMILES>
CNC(=O)ON=C(CSC)C(C)(C)C

>  <InChI>
InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)

>  <InChIKey>
FZSVSABTBYGOQH-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organic acids and derivatives

>  <Class>
Carboximidic acids and derivatives

>  <Subclass>


>  <Parent Level 1>
Carboximidic acids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.3767

>  <cLogS>
-2.728

>  <Druglikeness>
-5.4818

>  <NP-class probability>
0.2

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CNC(=O)ON=C(CSC)C(C)(C)C

>  <MS_READY_InChI>
InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)

>  <QSAR_READY_SMILES>
CNC(=O)ON=C(CSC)C(C)(C)C

>  <QSAR_READY_InChI>
InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4/h6H2,1-5H3,(H,10,12)

>  <DTXSID>
DTXSID4042468

>  <DTXCID>
DTXCID2022468

>  <CASRN>
39196-18-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.96E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
7.8343

>  <BOILING_POINT_DEGC_TEST_PRED>
232.408

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
5.94E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.1

>  <DEVTOX_TEST_PRED>
0.495

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.06E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
139.613

>  <MELTING_POINT_DEGC_TEST_PRED>
52.71

>  <AMES_MUTAGENICITY_TEST_PRED>
0.434

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
2.90E-05

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
8.38E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.0116681

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.72E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
8.0476

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54574

>  <BOILING_POINT_DEGC_OPERA_PRED>
279.92

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.32E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.148581

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.51995

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
89.9631

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.74502

>  <MELTING_POINT_DEGC_OPERA_PRED>
57.0338

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000169467

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0239389

$$$$
Cyazofamid
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 7.7629 0.3478 0.0 0
M  V30 2 C 6.2711 0.5046 0.0 0
M  V30 3 N 5.5211 1.8036 0.0 0
M  V30 4 C 5.2674 -0.6101 0.0 0
M  V30 5 C 4.0539 1.4917 0.0 0
M  V30 6 N 3.8971 0.0 0.0 0
M  V30 7 C 5.5793 -2.0773 0.0 0
M  V30 8 C 2.9391 2.4954 0.0 0
M  V30 9 S 2.598 -0.75 0.0 0
M  V30 10 C 4.4645 -3.081 0.0 0
M  V30 11 C 7.0058 -2.5408 0.0 0
M  V30 12 N 1.8244 3.4991 0.0 0
M  V30 13 O 1.848 -2.049 0.0 0
M  V30 14 O 3.348 -2.049 0.0 0
M  V30 15 N 1.299 0.0 0.0 0
M  V30 16 C 4.7764 -4.5482 0.0 0
M  V30 17 C 7.3177 -4.008 0.0 0
M  V30 18 C 1.299 1.5 0.0 0
M  V30 19 C 0.0 -0.75 0.0 0
M  V30 20 C 6.203 -5.0117 0.0 0
M  V30 21 C 6.5149 -6.479 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 5 8
M  V30 8 1 6 9
M  V30 9 2 7 10
M  V30 10 1 7 11
M  V30 11 3 8 12
M  V30 12 2 9 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 20 21
M  V30 21 1 5 6
M  V30 22 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
326

>  <NAME>
Cyazofamid

>  <Molecular Formula>
C13H13N4O2ClS

>  <Monoisotopic Mass>
324.044773

>  <SMILES>
CN(C)S(=O)(=O)N1C(=NC(Cl)=C1C1=CC=C(C)C=C1)C#N

>  <InChI>
InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3

>  <InChIKey>
YXKMMRDKEKCERS-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Azoles

>  <Subclass>
Imidazoles

>  <Parent Level 1>
Substituted imidazoles

>  <Parent Level 2>
Phenylimidazoles

>  <Parent Level 3>


>  <cLogP>
1.0886

>  <cLogS>
-5.244

>  <Druglikeness>
-2.7931

>  <NP-class probability>
0

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CN(C)S(=O)(=O)N1C(=NC(Cl)=C1C1=CC=C(C)C=C1)C#N

>  <MS_READY_InChI>
InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3

>  <QSAR_READY_SMILES>
CN(C)S(=O)(=O)N1C(=NC(Cl)=C1C1=CC=C(C)C=C1)C#N

>  <QSAR_READY_InChI>
InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3

>  <DTXSID>
DTXSID9034492

>  <DTXCID>
DTXCID7014492

>  <CASRN>
120116-88-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.52E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
26.9774

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
1.412

>  <DEVTOX_TEST_PRED>
0.919

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
248.561

>  <MELTING_POINT_DEGC_TEST_PRED>
158.722

>  <AMES_MUTAGENICITY_TEST_PRED>
0.144

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.33E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.87E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.32E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
4.23569

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.72111

>  <BOILING_POINT_DEGC_OPERA_PRED>
329.49

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.78E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.203709

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.74852

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
787.286

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
0.848005

>  <MELTING_POINT_DEGC_OPERA_PRED>
130.193

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.08E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.59E-07

$$$$
Ethiprole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.0344 2.9316 0.0 0
M  V30 2 C 8.6445 1.5613 0.0 0
M  V30 3 C 7.7629 0.3478 0.0 0
M  V30 4 C 10.1363 1.4045 0.0 0
M  V30 5 N 6.2711 0.5046 0.0 0
M  V30 6 C 8.373 -1.0224 0.0 0
M  V30 7 C 10.7464 0.0342 0.0 0
M  V30 8 N 5.5211 1.8036 0.0 0
M  V30 9 C 5.2674 -0.6101 0.0 0
M  V30 10 Cl 7.4913 -2.236 0.0 0
M  V30 11 C 9.8647 -1.1792 0.0 0
M  V30 12 C 12.2382 -0.1225 0.0 0
M  V30 13 C 4.0539 1.4917 0.0 0
M  V30 14 N 5.5793 -2.0773 0.0 0
M  V30 15 C 3.8971 0.0 0.0 0
M  V30 16 F 12.395 1.3692 0.0 0
M  V30 17 F 13.73 -0.2793 0.0 0
M  V30 18 F 12.0814 -1.6143 0.0 0
M  V30 19 C 2.9391 2.4954 0.0 0
M  V30 20 S 2.598 -0.75 0.0 0 CFG=1
M  V30 21 N 1.8244 3.4991 0.0 0
M  V30 22 O 2.598 -2.25 0.0 0
M  V30 23 C 1.299 0.0 0.0 0
M  V30 24 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 7 12
M  V30 12 2 8 13
M  V30 13 1 9 14
M  V30 14 2 9 15
M  V30 15 1 12 16
M  V30 16 1 12 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 1 20 15
M  V30 20 3 19 21
M  V30 21 2 20 22
M  V30 22 1 20 23 CFG=1
M  V30 23 1 23 24
M  V30 24 1 7 11
M  V30 25 1 13 15
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 20)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
327

>  <NAME>
Ethiprole

>  <Molecular Formula>
C13H9N4OCl2F3S

>  <Monoisotopic Mass>
395.982619

>  <SMILES>
CCS(=O)C1=C(N)N(N=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F

>  <InChI>
InChI=1S/C13H11Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20,24H2,1H3

>  <InChIKey>
FNELVJVBIYMIMC-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Azoles

>  <Subclass>
Pyrazoles

>  <Parent Level 1>
Phenylpyrazoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.455

>  <cLogS>
-4.822

>  <Druglikeness>
-8.4123

>  <NP-class probability>
0.36

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCS(=O)C1=C(N)N(N=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F

>  <MS_READY_InChI>
InChI=1S/C13H11Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20,24H2,1H3

>  <QSAR_READY_SMILES>
CCS(=O)C1=C(N)N(N=C1C#N)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F

>  <QSAR_READY_InChI>
InChI=1S/C13H11Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20,24H2,1H3

>  <DTXSID>
DTXSID6058003

>  <DTXCID>
DTXCID9031771

>  <CASRN>
181587-01-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.02E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
176.604

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.59E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.724

>  <DEVTOX_TEST_PRED>
0.88

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.18E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
280.887

>  <MELTING_POINT_DEGC_TEST_PRED>
188.672

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000152055

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.37E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
9.75425

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54322

>  <BOILING_POINT_DEGC_OPERA_PRED>
336.252

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.62E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.705513

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.3843

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
922.486

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.83261

>  <MELTING_POINT_DEGC_OPERA_PRED>
180.221

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.35E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.95E-05

$$$$
Pyridaben
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 24 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.4641 -1.4999 0.0 0
M  V30 2 C 3.4641 -0.4999 0.0 0
M  V30 3 C 4.3301 0.0 0.0 0
M  V30 4 C 2.598 0.0 0.0 0
M  V30 5 O 5.1961 -0.5 0.0 0
M  V30 6 N 4.3301 1.0 0.0 0
M  V30 7 S 1.732 -0.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 N 3.4641 1.5 0.0 0
M  V30 10 C 5.1961 1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 4.6961 2.366 0.0 0
M  V30 13 C 6.0621 1.9999 0.0 0
M  V30 14 C 5.6961 0.6339 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C -0.866 0.0 0.0 0
M  V30 17 C 0.0 -1.4999 0.0 0
M  V30 18 C -1.732 -0.4999 0.0 0
M  V30 19 C -0.866 -1.9999 0.0 0
M  V30 20 C -1.732 -1.4999 0.0 0
M  V30 21 C -2.598 -1.9999 0.0 0
M  V30 22 C -2.098 -2.866 0.0 0
M  V30 23 C -3.4641 -2.4999 0.0 0
M  V30 24 C -3.098 -1.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 3 6
M  V30 6 1 4 7
M  V30 7 1 4 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 2 15 16
M  V30 16 1 15 17
M  V30 17 1 16 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 20 21
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 1 21 24
M  V30 24 2 8 9
M  V30 25 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
328

>  <NAME>
Pyridaben

>  <Molecular Formula>
C19H25N2OClS

>  <Monoisotopic Mass>
364.13761

>  <SMILES>
CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O

>  <InChI>
InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3

>  <InChIKey>
DWFZBUWUXWZWKD-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenylpropanes

>  <Parent Level 1>
Phenylpropanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.6449

>  <cLogS>
-5.54

>  <Druglikeness>
1.7321

>  <NP-class probability>
0

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O

>  <MS_READY_InChI>
InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3

>  <QSAR_READY_SMILES>
CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O

>  <QSAR_READY_InChI>
InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3

>  <DTXSID>
DTXSID5032573

>  <DTXCID>
DTXCID3012573

>  <CASRN>
96489-71-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.49E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
421.721

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.25E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.215

>  <DEVTOX_TEST_PRED>
0.152

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.85E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
191.181

>  <MELTING_POINT_DEGC_TEST_PRED>
148.682

>  <AMES_MUTAGENICITY_TEST_PRED>
0.255

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0015417

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
8.67E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.85E-07

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.39E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
599.033

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
13.0229

>  <BOILING_POINT_DEGC_OPERA_PRED>
364.626

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.25E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.638193

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.3163

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2224.03

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
6.3671

>  <MELTING_POINT_DEGC_OPERA_PRED>
111.437

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.18E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.47E-08

$$$$
Thiabendazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.673 0.5046 0.0 0
M  V30 2 C 2.923 1.8036 0.0 0
M  V30 3 C 2.6693 -0.6101 0.0 0
M  V30 4 N 1.4558 1.4917 0.0 0
M  V30 5 C 1.299 0.0 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 N -1.3703 -0.1398 0.0 0
M  V30 8 N -0.1567 -2.2417 0.0 0
M  V30 9 C -2.374 -1.2546 0.0 0
M  V30 10 C -1.624 -2.5536 0.0 0
M  V30 11 C -3.874 -1.2546 0.0 0
M  V30 12 C -2.374 -3.8526 0.0 0
M  V30 13 C -4.624 -2.5536 0.0 0
M  V30 14 C -3.874 -3.8526 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 2 3 5
M  V30 5 1 5 6
M  V30 6 2 6 7
M  V30 7 1 6 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 4 5
M  V30 15 2 9 10
M  V30 16 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
329

>  <NAME>
Thiabendazole

>  <Molecular Formula>
C10H7N3S

>  <Monoisotopic Mass>
201.036067

>  <SMILES>
N1C2=C(C=CC=C2)N=C1C1=CSC=N1

>  <InChI>
InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)

>  <InChIKey>
WJCNZQLZVWNLKY-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzimidazoles

>  <Subclass>


>  <Parent Level 1>
Benzimidazoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.7705

>  <cLogS>
-2.657

>  <Druglikeness>
0.86199

>  <NP-class probability>
0.08

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
N1C2=C(C=CC=C2)N=C1C1=CSC=N1

>  <MS_READY_InChI>
InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)

>  <QSAR_READY_SMILES>
N1C2=C(C=CC=C2)N=C1C1=CSC=N1

>  <QSAR_READY_InChI>
InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)

>  <DTXSID>
DTXSID0021337

>  <DTXCID>
DTXCID401337

>  <CASRN>
148-79-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.38E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
18.197

>  <BOILING_POINT_DEGC_TEST_PRED>
403.909

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.12E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.363

>  <DEVTOX_TEST_PRED>
0.486

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
201.482

>  <MELTING_POINT_DEGC_TEST_PRED>
245.575

>  <AMES_MUTAGENICITY_TEST_PRED>
0.575

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.000276694

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.06E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000156675

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.33E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
7.89022

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.53815

>  <BOILING_POINT_DEGC_OPERA_PRED>
335.969

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
6.92E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.14564

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.0496

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1739.36

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.46847

>  <MELTING_POINT_DEGC_OPERA_PRED>
299.714

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.04E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.0002519

$$$$
Tricyclazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 13 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 1.5241 2.4781 0.0 0
M  V30 2 C 0.5296 2.5826 0.0 0
M  V30 3 C 1.732 1.5 0.0 0
M  V30 4 N -0.2135 3.2518 0.0 0
M  V30 5 N 0.1228 1.6691 0.0 0
M  V30 6 C 0.866 1.0 0.0 0
M  V30 7 C 2.598 0.9999 0.0 0
M  V30 8 N -1.0795 2.7518 0.0 0
M  V30 9 C -0.8716 1.7736 0.0 0
M  V30 10 C 0.866 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 C 1.732 -0.5 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 2 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 1 5 9
M  V30 9 1 6 10
M  V30 10 2 7 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 5 6
M  V30 14 2 8 9
M  V30 15 1 11 12
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
330

>  <NAME>
Tricyclazole

>  <Molecular Formula>
C9H7N3S

>  <Monoisotopic Mass>
189.036067

>  <SMILES>
CC1=C2N3C=NN=C3SC2=CC=C1

>  <InChI>
InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3

>  <InChIKey>
DQJCHOQLCLEDLL-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzotriazoles

>  <Subclass>
Triazolobenzothiazoles

>  <Parent Level 1>
Triazolobenzothiazoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.8635

>  <cLogS>
-2.08

>  <Druglikeness>
2.269

>  <NP-class probability>
0.02

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=C2N3C=NN=C3SC2=CC=C1

>  <MS_READY_InChI>
InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3

>  <QSAR_READY_SMILES>
CC1=C2N3C=NN=C3SC2=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3

>  <DTXSID>
DTXSID7037478

>  <DTXCID>
DTXCID5017478

>  <CASRN>
41814-78-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.98E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
0.622

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
152.002

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00201837

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.00E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
8.74E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
7.88723

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.28475

>  <BOILING_POINT_DEGC_OPERA_PRED>
275.012

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
6.51E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.21717

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
7.43306

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1232.84

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
1.69993

>  <MELTING_POINT_DEGC_OPERA_PRED>
186.844

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.01E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00661044

$$$$
Simetryn
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 14 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 3.4641 2.5 0.0 0
M  V30 2 C 3.4641 1.5 0.0 0
M  V30 3 C 2.598 3.0 0.0 0
M  V30 4 N 2.598 1.0 0.0 0
M  V30 5 N 4.3301 1.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 4.3301 0.0 0.0 0
M  V30 8 N 3.4641 -0.4999 0.0 0
M  V30 9 N 1.732 -0.5 0.0 0
M  V30 10 N 5.1961 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 5.1961 -1.5 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C 6.0621 -2.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
331

>  <NAME>
Simetryn

>  <Molecular Formula>
C8H15N5S

>  <Monoisotopic Mass>
213.104815

>  <SMILES>
CCNC1=NC(SC)=NC(NCC)=N1

>  <InChI>
InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)

>  <InChIKey>
MGLWZSOBALDPEK-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Triazines

>  <Subclass>
1,3,5-triazines

>  <Parent Level 1>
Methylthio-s-triazines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.5376

>  <cLogS>
-2.868

>  <Druglikeness>
-0.10412

>  <NP-class probability>
0.05

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCNC1=NC(SC)=NC(NCC)=N1

>  <MS_READY_InChI>
InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)

>  <QSAR_READY_SMILES>
CCNC1=NC(SC)=NC(NCC)=N1

>  <QSAR_READY_InChI>
InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)

>  <DTXSID>
DTXSID8037596

>  <DTXCID>
DTXCID6017596

>  <CASRN>
1014-70-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.00E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
4.65586

>  <BOILING_POINT_DEGC_TEST_PRED>
326.414

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000132434

>  <DENSITY_G/CM^3_TEST_PRED>
1.193

>  <DEVTOX_TEST_PRED>
0.566

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
9.84E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
186.804

>  <MELTING_POINT_DEGC_TEST_PRED>
94.639

>  <AMES_MUTAGENICITY_TEST_PRED>
0.176

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00578096

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.73E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00180302

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.79E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
4.56322

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35858

>  <BOILING_POINT_DEGC_OPERA_PRED>
341.507

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.84E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.134104

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.02266

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
199.694

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.79824

>  <MELTING_POINT_DEGC_OPERA_PRED>
96.0954

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.60E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00208608

$$$$
Sulfentrazone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 -1.9999 0.0 0
M  V30 2 C 3.4641 -1.4999 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 2.598 -1.9999 0.0 0
M  V30 5 N 4.3301 0.0 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 N 5.2436 -0.4067 0.0 0
M  V30 9 C 4.4346 0.9945 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 Cl 0.866 -1.9999 0.0 0
M  V30 12 C 5.9128 0.3364 0.0 0
M  V30 13 O 3.6915 1.6636 0.0 0
M  V30 14 N 5.4128 1.2024 0.0 0
M  V30 15 N 0.866 0.0 0.0 0
M  V30 16 C 6.9073 0.2318 0.0 0
M  V30 17 C 5.8195 2.1159 0.0 0
M  V30 18 S 0.866 0.9999 0.0 0
M  V30 19 F 6.814 2.2205 0.0 0
M  V30 20 F 5.2317 2.9249 0.0 0
M  V30 21 O -0.1339 0.9999 0.0 0
M  V30 22 O 1.866 1.0 0.0 0
M  V30 23 C 0.866 1.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 1 17 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 7 10
M  V30 24 1 12 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
332

>  <NAME>
Sulfentrazone

>  <Molecular Formula>
C11H10N4O3Cl2F2S

>  <Monoisotopic Mass>
385.981871

>  <SMILES>
CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl

>  <InChI>
InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3

>  <InChIKey>
OORLZFUTLGXMEF-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Azoles

>  <Subclass>
Triazoles

>  <Parent Level 1>
Phenyltriazoles

>  <Parent Level 2>
Phenyl-1,2,4-triazoles

>  <Parent Level 3>


>  <cLogP>
2.326

>  <cLogS>
-5.113

>  <Druglikeness>
2.4433

>  <NP-class probability>
0.02

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl

>  <MS_READY_InChI>
InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3

>  <QSAR_READY_SMILES>
CC1=NN(C(=O)N1C(F)F)C1=CC(NS(C)(=O)=O)=C(Cl)C=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3

>  <DTXSID>
DTXSID6032645

>  <DTXCID>
DTXCID4012645

>  <CASRN>
122836-35-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.49E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
6.91831

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.72E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.624

>  <DEVTOX_TEST_PRED>
1.271

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
203.396

>  <MELTING_POINT_DEGC_TEST_PRED>
174.743

>  <AMES_MUTAGENICITY_TEST_PRED>
0.709

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00122744

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.59E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000125314

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.16E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
7.64343

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.69031

>  <BOILING_POINT_DEGC_OPERA_PRED>
342.438

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.35E-11

>  <OPERA_KM_DAYS_OPERA_PRED>
1.02083

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.0785

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
450.883

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
0.993599

>  <MELTING_POINT_DEGC_OPERA_PRED>
122.057

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
9.73E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.00199162

$$$$
Terbutryn
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 16 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 S 7.7942 -0.75 0.0 0
M  V30 2 C 6.4951 0.0 0.0 0
M  V30 3 C 9.0932 0.0 0.0 0
M  V30 4 N 6.4951 1.5 0.0 0
M  V30 5 N 5.1961 -0.7499 0.0 0
M  V30 6 C 5.1961 2.25 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 N 3.8971 1.5 0.0 0
M  V30 9 N 5.1961 3.75 0.0 0
M  V30 10 N 2.598 -0.75 0.0 0
M  V30 11 C 3.8971 4.5 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 C 3.1471 3.2009 0.0 0
M  V30 14 C 2.598 5.25 0.0 0
M  V30 15 C 4.6471 5.799 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 4 6
M  V30 6 2 5 7
M  V30 7 2 6 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 7 8
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
333

>  <NAME>
Terbutryn

>  <Molecular Formula>
C10H19N5S

>  <Monoisotopic Mass>
241.136115

>  <SMILES>
CCNC1=NC(SC)=NC(NC(C)(C)C)=N1

>  <InChI>
InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

>  <InChIKey>
IROINLKCQGIITA-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Triazines

>  <Subclass>
1,3,5-triazines

>  <Parent Level 1>
Methylthio-s-triazines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.2775

>  <cLogS>
-3.355

>  <Druglikeness>
0.8646

>  <NP-class probability>
0.06

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCNC1=NC(SC)=NC(NC(C)(C)C)=N1

>  <MS_READY_InChI>
InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

>  <QSAR_READY_SMILES>
CCNC1=NC(SC)=NC(NC(C)(C)C)=N1

>  <QSAR_READY_InChI>
InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

>  <DTXSID>
DTXSID3024318

>  <DTXCID>
DTXCID504318

>  <CASRN>
886-50-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.72E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
10

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.00E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.228

>  <DEVTOX_TEST_PRED>
0.72

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.44E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
187.098

>  <MELTING_POINT_DEGC_TEST_PRED>
95.512

>  <AMES_MUTAGENICITY_TEST_PRED>
0.408

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00762079

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
8.57E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000338065

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.56E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
14.4783

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.36382

>  <BOILING_POINT_DEGC_OPERA_PRED>
338.78

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.32E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.144713

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.11799

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
707.383

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.5607

>  <MELTING_POINT_DEGC_OPERA_PRED>
103.884

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.69E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000103316

$$$$
Bitertanol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 27 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 2.598 0.0 0.0 0
M  V30 2 C 3.4641 -0.5 0.0 0
M  V30 3 C 1.732 -0.5 0.0 0
M  V30 4 C 3.4641 -1.5 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 N 1.732 -1.5 0.0 0
M  V30 7 C 0.866 0.0 0.0 0
M  V30 8 C 4.3301 -2.0 0.0 0
M  V30 9 C 5.1961 -0.5 0.0 0
M  V30 10 N 0.923 -2.0877 0.0 0
M  V30 11 C 2.541 -2.0877 0.0 0
M  V30 12 O 0.866 1.0 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C 5.1961 -1.5 0.0 0
M  V30 15 C 1.232 -3.0388 0.0 0
M  V30 16 N 2.232 -3.0388 0.0 0
M  V30 17 C 0.4999 -1.366 0.0 0
M  V30 18 C -0.866 -0.9999 0.0 0
M  V30 19 C -0.4999 0.366 0.0 0
M  V30 20 C 6.0621 -2.0 0.0 0
M  V30 21 C 6.0621 -3.0 0.0 0
M  V30 22 C 6.9282 -1.5 0.0 0
M  V30 23 C 6.9282 -3.5 0.0 0
M  V30 24 C 7.7942 -2.0 0.0 0
M  V30 25 C 7.7942 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 2 2 4
M  V30 4 1 2 5
M  V30 5 1 3 6
M  V30 6 1 3 7
M  V30 7 1 4 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 7 13
M  V30 13 2 8 14
M  V30 14 2 10 15
M  V30 15 2 11 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 13 19
M  V30 19 1 14 20
M  V30 20 2 20 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 2 22 24
M  V30 24 2 23 25
M  V30 25 1 9 14
M  V30 26 1 15 16
M  V30 27 1 24 25
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
334

>  <NAME>
Bitertanol

>  <Molecular Formula>
C20H23N3O2

>  <Monoisotopic Mass>
337.179027

>  <SMILES>
CC(C)(C)C(O)C(OC1=CC=C(C=C1)C1=CC=CC=C1)N1C=NC=N1

>  <InChI>
InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3

>  <InChIKey>
VGPIBGGRCVEHQZ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Biphenyls and derivatives

>  <Parent Level 1>
Biphenyls and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.7417

>  <cLogS>
-5.587

>  <Druglikeness>
0.091894

>  <NP-class probability>
0.07

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)(C)C(O)C(OC1=CC=C(C=C1)C1=CC=CC=C1)N1C=NC=N1

>  <MS_READY_InChI>
InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3

>  <QSAR_READY_SMILES>
CC(C)(C)C(O)C(OC1=CC=C(C=C1)C1=CC=CC=C1)N1C=NC=N1

>  <QSAR_READY_InChI>
InChI=1S/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3

>  <DTXSID>
DTXSID2037502

>  <DTXCID>
DTXCID0017502

>  <CASRN>
55179-31-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.22E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
86.2979

>  <BOILING_POINT_DEGC_TEST_PRED>
388.205

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.02E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.198

>  <DEVTOX_TEST_PRED>
0.533

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.61E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
272.999

>  <MELTING_POINT_DEGC_TEST_PRED>
132.115

>  <AMES_MUTAGENICITY_TEST_PRED>
0.576

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00539511

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.20E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.34E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.31E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
135.181

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.36207

>  <BOILING_POINT_DEGC_OPERA_PRED>
340.361

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.18E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.929494

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.6505

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
796.755

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.15899

>  <MELTING_POINT_DEGC_OPERA_PRED>
127.07

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.18E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.29E-05

$$$$
Bromuconazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Br -2.5771 -0.7318 0.0 0
M  V30 2 C -1.5826 -0.8364 0.0 0
M  V30 3 C -1.0826 -1.7024 0.0 0
M  V30 4 C -0.9135 -0.0932 0.0 0
M  V30 5 O -0.1045 -1.4945 0.0 0
M  V30 6 C 0.0 -0.5 0.0 0
M  V30 7 C 0.8386 -1.0446 0.0 0
M  V30 8 C 0.866 0.0 0.0 0
M  V30 9 C 0.7863 -2.0432 0.0 0
M  V30 10 C 1.7296 -0.5906 0.0 0
M  V30 11 N 0.866 0.9999 0.0 0
M  V30 12 Cl -0.1046 -2.4972 0.0 0
M  V30 13 C 1.625 -2.5879 0.0 0
M  V30 14 C 2.5683 -1.1352 0.0 0
M  V30 15 N 0.057 1.5877 0.0 0
M  V30 16 C 1.675 1.5877 0.0 0
M  V30 17 C 2.516 -2.1339 0.0 0
M  V30 18 C 0.366 2.5388 0.0 0
M  V30 19 N 1.366 2.5388 0.0 0
M  V30 20 Cl 3.3546 -2.6785 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 1 6 7
M  V30 7 1 6 8
M  V30 8 2 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 11 15
M  V30 15 1 11 16
M  V30 16 2 13 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 5 6
M  V30 21 1 14 17
M  V30 22 1 18 19
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
335

>  <NAME>
Bromuconazole

>  <Molecular Formula>
C13H12N3OBrCl2

>  <Monoisotopic Mass>
374.954077

>  <SMILES>
ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1

>  <InChI>
InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2

>  <InChIKey>
HJJVPARKXDDIQD-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Chlorobenzenes

>  <Parent Level 2>
Dichlorobenzenes

>  <Parent Level 3>


>  <cLogP>
2.9598

>  <cLogS>
-4.221

>  <Druglikeness>
-2.617

>  <NP-class probability>
0

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1

>  <MS_READY_InChI>
InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2

>  <QSAR_READY_SMILES>
ClC1=CC(Cl)=C(C=C1)C1(CN2C=NC=N2)CC(Br)CO1

>  <QSAR_READY_InChI>
InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2

>  <DTXSID>
DTXSID9032531

>  <DTXCID>
DTXCID7012531

>  <CASRN>
116255-48-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.36E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
137.404

>  <BOILING_POINT_DEGC_TEST_PRED>
378.272

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000016293

>  <DENSITY_G/CM^3_TEST_PRED>
1.595

>  <DEVTOX_TEST_PRED>
0.495

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.86E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
229.467

>  <MELTING_POINT_DEGC_TEST_PRED>
100.331

>  <AMES_MUTAGENICITY_TEST_PRED>
0.35

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
8.51E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000135831

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.66E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
71.6689

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.17898

>  <BOILING_POINT_DEGC_OPERA_PRED>
349.627

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.01E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
7.20839

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.85377

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
399.638

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.24033

>  <MELTING_POINT_DEGC_OPERA_PRED>
83.974

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.03E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000131926

$$$$
Cyproconazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 -4.5 0.0 0
M  V30 2 C 1.732 -3.5 0.0 0
M  V30 3 C 2.598 -3.0 0.0 0
M  V30 4 C 0.866 -2.9999 0.0 0
M  V30 5 C 2.598 -2.0 0.0 0
M  V30 6 C 0.866 -1.9999 0.0 0
M  V30 7 C 1.732 -1.5 0.0 0
M  V30 8 C 1.732 -0.5 0.0 0
M  V30 9 O 2.598 -0.9999 0.0 0
M  V30 10 C 2.598 0.0 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 3.4641 -0.5 0.0 0
M  V30 13 C 2.598 1.0 0.0 0
M  V30 14 N 0.0 -0.5 0.0 0
M  V30 15 C 3.9641 -1.366 0.0 0
M  V30 16 C 4.4641 -0.4999 0.0 0
M  V30 17 N -0.9135 -0.0932 0.0 0
M  V30 18 C -0.1045 -1.4945 0.0 0
M  V30 19 C -1.5826 -0.8364 0.0 0
M  V30 20 N -1.0826 -1.7024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 17 19
M  V30 19 2 18 20
M  V30 20 1 6 7
M  V30 21 1 15 16
M  V30 22 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
336

>  <NAME>
Cyproconazole

>  <Molecular Formula>
C15H18N3OCl

>  <Monoisotopic Mass>
291.113839

>  <SMILES>
CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1

>  <InChI>
InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3

>  <InChIKey>
UFNOUKDBUJZYDE-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenylpropanes

>  <Parent Level 1>
Phenylpropanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.4093

>  <cLogS>
-3.448

>  <Druglikeness>
5.94

>  <NP-class probability>
0.05

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3

>  <QSAR_READY_SMILES>
CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3

>  <DTXSID>
DTXSID0032601

>  <DTXCID>
DTXCID8012601

>  <CASRN>
94361-06-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.83E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
118.85

>  <BOILING_POINT_DEGC_TEST_PRED>
365.398

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.98E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.293

>  <DEVTOX_TEST_PRED>
0.584

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
6.19E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
239.329

>  <MELTING_POINT_DEGC_TEST_PRED>
107.833

>  <AMES_MUTAGENICITY_TEST_PRED>
0.664

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00460257

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
5.25E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000289734

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.66E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
43.1516

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.44831

>  <BOILING_POINT_DEGC_OPERA_PRED>
321.422

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.48E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
3.97091

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.6582

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
182.12

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.90198

>  <MELTING_POINT_DEGC_OPERA_PRED>
107.543

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.61E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000429129

$$$$
Diclobutrazol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 C 3.4641 -1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 C 4.3301 -2.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 Cl 6.0621 -2.0 0.0 0
M  V30 11 N 1.732 -1.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0
M  V30 13 N 0.923 -2.0877 0.0 0
M  V30 14 C 2.541 -2.0877 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 1.232 -3.0388 0.0 0
M  V30 18 N 2.232 -3.0388 0.0 0
M  V30 19 C 0.4999 -1.366 0.0 0
M  V30 20 C -0.866 -0.9999 0.0 0
M  V30 21 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 9 12
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 7 8
M  V30 22 1 17 18
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
337

>  <NAME>
Diclobutrazol

>  <Molecular Formula>
C15H19N3OCl2

>  <Monoisotopic Mass>
327.090516

>  <SMILES>
CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O

>  <InChI>
InChI=1S/C15H19Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-5,7-9,13-14,21H,6H2,1-3H3

>  <InChIKey>
URDNHJIVMYZFRT-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenethylamines

>  <Parent Level 1>
Amphetamines and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.6666

>  <cLogS>
-3.765

>  <Druglikeness>
0.71768

>  <NP-class probability>
0.11

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
Difenoconazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 30 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 -4.5 0.0 0
M  V30 2 C 3.8971 -3.0 0.0 0
M  V30 3 C 5.1961 -2.25 0.0 0
M  V30 4 C 2.598 -2.25 0.0 0
M  V30 5 C 5.1961 -0.75 0.0 0
M  V30 6 C 6.4951 -3.0 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 3.8971 0.0 0.0 0
M  V30 9 O 7.6609 -3.9439 0.0 0
M  V30 10 O 5.2371 -3.8169 0.0 0
M  V30 11 C 6.5736 -1.502 0.0 0
M  V30 12 O 1.299 0.0 0.0 0
M  V30 13 C 7.1233 -5.3443 0.0 0
M  V30 14 C 5.6254 -5.2658 0.0 0
M  V30 15 N 7.9102 -0.821 0.0 0
M  V30 16 C 0.0 -0.75 0.0 0
M  V30 17 C 7.9403 -6.6023 0.0 0
M  V30 18 N 9.2467 -1.502 0.0 0
M  V30 19 C 8.1448 0.6604 0.0 0
M  V30 20 C -1.299 0.0 0.0 0
M  V30 21 C 0.0 -2.2499 0.0 0
M  V30 22 C 10.3073 -0.4413 0.0 0
M  V30 23 N 9.6263 0.8951 0.0 0
M  V30 24 C -2.598 -0.7499 0.0 0
M  V30 25 C -1.299 -2.9999 0.0 0
M  V30 26 C -2.598 -2.2499 0.0 0
M  V30 27 Cl -3.8971 -2.9999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 1 16 21
M  V30 21 2 18 22
M  V30 22 2 19 23
M  V30 23 1 20 24
M  V30 24 2 21 25
M  V30 25 2 24 26
M  V30 26 1 26 27
M  V30 27 1 7 8
M  V30 28 1 13 14
M  V30 29 1 22 23
M  V30 30 1 25 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
338

>  <NAME>
Difenoconazole

>  <Molecular Formula>
C19H17N3O3Cl2

>  <Monoisotopic Mass>
405.064696

>  <SMILES>
CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1

>  <InChI>
InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3

>  <InChIKey>
BQYJATMQXGBDHF-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylethers

>  <Parent Level 1>
Diphenylethers

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.5513

>  <cLogS>
-5.121

>  <Druglikeness>
3.7679

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1

>  <MS_READY_InChI>
InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3

>  <QSAR_READY_SMILES>
CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3

>  <DTXSID>
DTXSID4032372

>  <DTXCID>
DTXCID2012372

>  <CASRN>
119446-68-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.28E-08

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
148.936

>  <BOILING_POINT_DEGC_TEST_PRED>
413.931

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.11E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.437

>  <DEVTOX_TEST_PRED>
0.413

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.69E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
274.113

>  <MELTING_POINT_DEGC_TEST_PRED>
110.169

>  <AMES_MUTAGENICITY_TEST_PRED>
0.467

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00254683

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.75E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.40E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.32E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
230.306

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.36235

>  <BOILING_POINT_DEGC_OPERA_PRED>
335.579

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.93E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
2.38939

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7315

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
4020.3

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.29715

>  <MELTING_POINT_DEGC_OPERA_PRED>
76.1053

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.53E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.68E-05

$$$$
Diniconazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 4.3301 0.9999 0.0 0
M  V30 2 C 4.3301 0.0 0.0 0
M  V30 3 C 3.4641 -0.5 0.0 0
M  V30 4 C 5.1961 -0.5 0.0 0
M  V30 5 C 3.4641 -1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0
M  V30 7 C 5.1961 -1.5 0.0 0
M  V30 8 C 4.3301 -2.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 Cl 6.0621 -2.0 0.0 0
M  V30 11 N 1.732 -1.5 0.0 0
M  V30 12 C 0.866 0.0 0.0 0 CFG=1
M  V30 13 N 0.923 -2.0877 0.0 0
M  V30 14 C 2.541 -2.0877 0.0 0
M  V30 15 O 0.866 1.0 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 1.232 -3.0388 0.0 0
M  V30 18 N 2.232 -3.0388 0.0 0
M  V30 19 C 0.4999 -1.366 0.0 0
M  V30 20 C -0.866 -0.9999 0.0 0
M  V30 21 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 2 6 9
M  V30 9 1 7 10
M  V30 10 1 9 11
M  V30 11 1 12 9
M  V30 12 1 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15 CFG=3
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 2 14 18
M  V30 18 1 16 19
M  V30 19 1 16 20
M  V30 20 1 16 21
M  V30 21 1 7 8
M  V30 22 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 12)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
339

>  <NAME>
Diniconazole

>  <Molecular Formula>
C15H17N3OCl2

>  <Monoisotopic Mass>
325.074866

>  <SMILES>
CC(C)(C)C(/C(=C/C1=C(C=C(C=C1)Cl)Cl)/N2C=NC=N2)O

>  <InChI>
InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/t14-/m1/s1

>  <InChIKey>
FBOUIAKEJMZPQG-MLPAPPSSSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Phenylpropanoids and polyketides

>  <Class>
Cinnamyl alcohols

>  <Subclass>


>  <Parent Level 1>
Cinnamyl alcohols

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.2342

>  <cLogS>
-5.165

>  <Druglikeness>
0.65228

>  <NP-class probability>
0.45

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
Epoxiconazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -4.098 -2.25 0.0 0
M  V30 2 C -4.098 -0.75 0.0 0
M  V30 3 C -2.799 0.0 0.0 0
M  V30 4 C -5.3971 0.0 0.0 0
M  V30 5 C -2.799 1.4999 0.0 0
M  V30 6 C -1.4999 -0.7499 0.0 0
M  V30 7 C -5.3971 1.4999 0.0 0
M  V30 8 C -4.098 2.2499 0.0 0
M  V30 9 O -0.75 -2.049 0.0 0
M  V30 10 C 0.0 -0.75 0.0 0
M  V30 11 C 1.0606 -1.8106 0.0 0
M  V30 12 C 1.299 0.0 0.0 0
M  V30 13 C 0.6724 -3.2595 0.0 0
M  V30 14 C 2.5095 -1.4224 0.0 0
M  V30 15 N 1.299 1.4999 0.0 0
M  V30 16 C 1.733 -4.3202 0.0 0
M  V30 17 C 3.5702 -2.483 0.0 0
M  V30 18 N 0.0855 2.3816 0.0 0
M  V30 19 C 2.5125 2.3816 0.0 0
M  V30 20 C 3.1819 -3.9319 0.0 0
M  V30 21 C 0.549 3.8082 0.0 0
M  V30 22 N 2.049 3.8082 0.0 0
M  V30 23 F 4.2426 -4.9926 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 2 16 20
M  V30 20 2 18 21
M  V30 21 2 19 22
M  V30 22 1 20 23
M  V30 23 1 7 8
M  V30 24 1 9 10
M  V30 25 1 17 20
M  V30 26 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
340

>  <NAME>
Epoxiconazole

>  <Molecular Formula>
C17H13N3OClF

>  <Monoisotopic Mass>
329.073117

>  <SMILES>
FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1

>  <InChI>
InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2

>  <InChIKey>
ZMYFCFLJBGAQRS-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Phenylpropanoids and polyketides

>  <Class>
Stilbenes

>  <Subclass>


>  <Parent Level 1>
Stilbenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.8708

>  <cLogS>
-3.884

>  <Druglikeness>
2.7264

>  <NP-class probability>
0.03

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1

>  <MS_READY_InChI>
InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2

>  <QSAR_READY_SMILES>
FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2

>  <DTXSID>
DTXSID1040372

>  <DTXCID>
DTXCID9020372

>  <CASRN>
133855-98-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.04E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
154.17

>  <BOILING_POINT_DEGC_TEST_PRED>
398.924

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.82E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.441

>  <DEVTOX_TEST_PRED>
0.475

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.06E-07

>  <FLASH_POINT_DEGC_TEST_PRED>
260.536

>  <MELTING_POINT_DEGC_TEST_PRED>
118.299

>  <AMES_MUTAGENICITY_TEST_PRED>
0.419

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.01E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.12E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.62E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
81.1614

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54679

>  <BOILING_POINT_DEGC_OPERA_PRED>
335.477

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.13E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
0.495612

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.2041

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
303.712

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.44009

>  <MELTING_POINT_DEGC_OPERA_PRED>
115.082

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.42E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.42E-05

$$$$
Etoxazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 26 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F -1.3396 2.9114 0.0 0
M  V30 2 C -0.7518 3.7205 0.0 0
M  V30 3 C 0.2426 3.6159 0.0 0
M  V30 4 C -1.1586 4.634 0.0 0
M  V30 5 C 0.8304 4.4249 0.0 0
M  V30 6 C 0.6493 2.7024 0.0 0
M  V30 7 C -0.5708 5.443 0.0 0
M  V30 8 F 1.8249 4.3204 0.0 0
M  V30 9 C 0.4236 5.3385 0.0 0
M  V30 10 O 0.1493 1.8364 0.0 0
M  V30 11 N 1.6275 2.4945 0.0 0
M  V30 12 C 0.8185 1.0932 0.0 0
M  V30 13 C 1.732 1.5 0.0 0 CFG=1
M  V30 14 C 2.598 1.0 0.0 0
M  V30 15 C 2.598 0.0 0.0 0
M  V30 16 C 3.4641 1.4999 0.0 0
M  V30 17 O 1.732 -0.5 0.0 0
M  V30 18 C 3.4641 -0.5 0.0 0
M  V30 19 C 4.3301 1.0 0.0 0
M  V30 20 C 0.866 0.0 0.0 0
M  V30 21 C 4.3301 0.0 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 23 C 5.1961 -0.5 0.0 0
M  V30 24 C 5.6961 0.366 0.0 0
M  V30 25 C 6.0621 -0.9999 0.0 0
M  V30 26 C 4.6961 -1.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 1 6 10
M  V30 10 2 6 11
M  V30 11 1 10 12
M  V30 12 1 13 11
M  V30 13 1 13 14 CFG=3
M  V30 14 2 14 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 2 18 21
M  V30 21 1 20 22
M  V30 22 1 21 23
M  V30 23 1 23 24
M  V30 24 1 23 25
M  V30 25 1 23 26
M  V30 26 1 7 9
M  V30 27 1 12 13
M  V30 28 1 19 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
341

>  <NAME>
Etoxazole

>  <Molecular Formula>
C21H23NO2F2

>  <Monoisotopic Mass>
359.169685

>  <SMILES>
CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F

>  <InChI>
InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3/t17-/m1/s1

>  <InChIKey>
IXSZQYVWNJNRAL-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenylpropanes

>  <Parent Level 1>
Phenylpropanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.81

>  <cLogS>
-5.159

>  <Druglikeness>
-10.298

>  <NP-class probability>
0.02

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F

>  <MS_READY_InChI>
InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3/t17-/m1/s1

>  <QSAR_READY_SMILES>
CCOC1=C(C=CC(=C1)C(C)(C)C)C1COC(=N1)C1=C(F)C=CC=C1F

>  <QSAR_READY_InChI>
InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3/t17-/m1/s1

>  <DTXSID>
DTXSID8034586

>  <DTXCID>
DTXCID6014586

>  <CASRN>
153233-91-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.04E-09

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
348.337

>  <BOILING_POINT_DEGC_TEST_PRED>
355.778

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.93E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.186

>  <DEVTOX_TEST_PRED>
0.734

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
9.42E-08

>  <FLASH_POINT_DEGC_TEST_PRED>
222.422

>  <MELTING_POINT_DEGC_TEST_PRED>
100.228

>  <AMES_MUTAGENICITY_TEST_PRED>
0.162

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00251189

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.60E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.92E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.74E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
2393.52

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.44981

>  <BOILING_POINT_DEGC_OPERA_PRED>
365.38

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.91E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.987746

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.81979

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1582.27

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.76241

>  <MELTING_POINT_DEGC_OPERA_PRED>
101.456

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.65E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.03E-07

$$$$
Fenarimol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.9894 1.5355 0.0 0
M  V30 2 C 3.9894 0.0 0.0 0
M  V30 3 C 2.6596 -0.7677 0.0 0
M  V30 4 C 5.3192 -0.7677 0.0 0
M  V30 5 C 2.8489 -2.2687 0.0 0
M  V30 6 C 1.3298 0.0 0.0 0 CFG=1
M  V30 7 C 5.3192 -2.3033 0.0 0
M  V30 8 C 3.9894 -3.071 0.0 0
M  V30 9 O 1.3298 1.5355 0.0 0
M  V30 10 C 1.3298 -1.5355 0.0 0
M  V30 11 C 0.0 -0.7677 0.0 0
M  V30 12 C 0.3768 -2.2519 0.0 0
M  V30 13 C 2.278 -2.3457 0.0 0
M  V30 14 C -1.3298 0.0 0.0 0
M  V30 15 C -0.1964 -2.2925 0.0 0
M  V30 16 N 0.0 -3.8388 0.0 0
M  V30 17 N 2.6596 -3.8388 0.0 0
M  V30 18 C -2.6596 -0.7677 0.0 0
M  V30 19 C -1.3298 -3.071 0.0 0
M  V30 20 C 1.3298 -4.6066 0.0 0
M  V30 21 C -2.6596 -2.3033 0.0 0
M  V30 22 Cl -3.9894 -3.071 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10 CFG=3
M  V30 10 1 6 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 1 7 8
M  V30 23 1 17 20
M  V30 24 1 19 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
342

>  <NAME>
Fenarimol

>  <Molecular Formula>
C17H12N2OCl2

>  <Monoisotopic Mass>
330.032667

>  <SMILES>
OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl

>  <InChI>
InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H/t17-/m0/s1

>  <InChIKey>
NHOWDZOIZKMVAI-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylmethanes

>  <Parent Level 1>
Diphenylmethanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.3737

>  <cLogS>
-3.626

>  <Druglikeness>
-0.41083

>  <NP-class probability>
0.02

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl

>  <MS_READY_InChI>
InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H/t17-/m0/s1

>  <QSAR_READY_SMILES>
OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C17H12Cl2N2O/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19/h1-11,22H/t17-/m0/s1

>  <DTXSID>
DTXSID2032390

>  <DTXCID>
DTXCID0012390

>  <CASRN>
60168-88-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.18E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
234.963

>  <BOILING_POINT_DEGC_TEST_PRED>
401.349

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.12E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.423

>  <DEVTOX_TEST_PRED>
0.845

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.38E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
241.348

>  <MELTING_POINT_DEGC_TEST_PRED>
160.28

>  <AMES_MUTAGENICITY_TEST_PRED>
0.192

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00753356

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
135.668

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
7.96E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.68E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.12E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.42E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
145.735

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
25.8118

>  <BOILING_POINT_DEGC_OPERA_PRED>
353.178

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.34E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
3.70757

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.6823

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
603.316

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.59023

>  <MELTING_POINT_DEGC_OPERA_PRED>
118.014

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.23E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
4.20E-05

$$$$
Fluquinconazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 25 28 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl -3.8971 0.0 0.0 0
M  V30 2 C -2.598 -0.7499 0.0 0
M  V30 3 C -1.299 0.0 0.0 0
M  V30 4 C -2.598 -2.2499 0.0 0
M  V30 5 N -1.299 1.5 0.0 0
M  V30 6 C 0.0 -0.75 0.0 0
M  V30 7 C -1.299 -2.9999 0.0 0
M  V30 8 C 0.0 2.25 0.0 0
M  V30 9 C -2.598 2.25 0.0 0
M  V30 10 C 0.0 -2.25 0.0 0
M  V30 11 Cl -1.299 -4.4999 0.0 0
M  V30 12 N 0.0 3.75 0.0 0
M  V30 13 N 1.299 1.5 0.0 0
M  V30 14 O -3.8971 1.5 0.0 0
M  V30 15 C -2.598 3.75 0.0 0
M  V30 16 C -1.299 4.5 0.0 0
M  V30 17 N 1.4558 0.0082 0.0 0
M  V30 18 C 2.6693 2.1101 0.0 0
M  V30 19 C -3.8971 4.5 0.0 0
M  V30 20 C -1.299 6.0 0.0 0
M  V30 21 C 2.923 -0.3036 0.0 0
M  V30 22 N 3.673 0.9953 0.0 0
M  V30 23 C -3.8971 6.0 0.0 0
M  V30 24 C -2.598 6.75 0.0 0
M  V30 25 F -5.1961 6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 9 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 13 18
M  V30 18 1 15 19
M  V30 19 1 16 20
M  V30 20 2 17 21
M  V30 21 2 18 22
M  V30 22 2 19 23
M  V30 23 2 20 24
M  V30 24 1 23 25
M  V30 25 1 7 10
M  V30 26 2 15 16
M  V30 27 1 21 22
M  V30 28 1 23 24
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
343

>  <NAME>
Fluquinconazole

>  <Molecular Formula>
C16H8N5OCl2F

>  <Monoisotopic Mass>
375.008992

>  <SMILES>
FC1=CC2=C(C=C1)N=C(N1C=NC=N1)N(C2=O)C1=C(Cl)C=C(Cl)C=C1

>  <InChI>
InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H

>  <InChIKey>
IJJVMEJXYNJXOJ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Diazanaphthalenes

>  <Subclass>
Benzodiazines

>  <Parent Level 1>
Quinazolines

>  <Parent Level 2>
Quinazolinamines

>  <Parent Level 3>


>  <cLogP>
3.9446

>  <cLogS>
-6.248

>  <Druglikeness>
3.1469

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
FC1=CC2=C(C=C1)N=C(N1C=NC=N1)N(C2=O)C1=C(Cl)C=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H

>  <QSAR_READY_SMILES>
FC1=CC2=C(C=C1)N=C(N1C=NC=N1)N(C2=O)C1=C(Cl)C=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H

>  <DTXSID>
DTXSID5057965

>  <DTXCID>
DTXCID3031733

>  <CASRN>
136426-54-5

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.66E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
71.1214

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.85E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.593

>  <DEVTOX_TEST_PRED>
0.92

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
292.132

>  <MELTING_POINT_DEGC_TEST_PRED>
179.576

>  <AMES_MUTAGENICITY_TEST_PRED>
0.622

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00440555

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.21E-09

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.69E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.38E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
83.2024

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35679

>  <BOILING_POINT_DEGC_OPERA_PRED>
328.058

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.07E-11

>  <OPERA_KM_DAYS_OPERA_PRED>
0.949324

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7056

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
716.036

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.23757

>  <MELTING_POINT_DEGC_OPERA_PRED>
191.954

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.83E-11

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.87E-06

$$$$
Flusilazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Si 2.598 -0.75 0.0 0
M  V30 2 C 3.8971 0.0 0.0 0
M  V30 3 C 2.598 -2.25 0.0 0
M  V30 4 C 1.299 0.0 0.0 0
M  V30 5 C 3.8971 -1.5 0.0 0
M  V30 6 C 5.1961 -0.7499 0.0 0
M  V30 7 C 3.8971 1.4999 0.0 0
M  V30 8 C 1.299 -2.9999 0.0 0
M  V30 9 C 3.8971 -3.0 0.0 0
M  V30 10 N 0.0 -0.75 0.0 0
M  V30 11 C 6.4951 0.0 0.0 0
M  V30 12 C 5.1961 2.25 0.0 0
M  V30 13 C 1.299 -4.4999 0.0 0
M  V30 14 C 3.8971 -4.5 0.0 0
M  V30 15 N -1.3703 -0.1398 0.0 0
M  V30 16 C -0.1567 -2.2417 0.0 0
M  V30 17 C 6.4951 1.5 0.0 0
M  V30 18 C 2.598 -5.25 0.0 0
M  V30 19 C -2.374 -1.2546 0.0 0
M  V30 20 N -1.624 -2.5536 0.0 0
M  V30 21 F 7.7942 2.25 0.0 0
M  V30 22 F 2.598 -6.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 1 4
M  V30 4 1 1 5
M  V30 5 2 2 6
M  V30 6 1 2 7
M  V30 7 2 3 8
M  V30 8 1 3 9
M  V30 9 1 4 10
M  V30 10 1 6 11
M  V30 11 2 7 12
M  V30 12 1 8 13
M  V30 13 2 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 2 13 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 12 17
M  V30 23 1 14 18
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
344

>  <NAME>
Flusilazole

>  <Molecular Formula>
C16H15N3F2Si

>  <Monoisotopic Mass>
315.10033

>  <SMILES>
C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1

>  <InChI>
InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3

>  <InChIKey>
FQKUGOMFVDPBIZ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Fluorobenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.5935

>  <cLogS>
-3.779

>  <Druglikeness>
-27.05

>  <NP-class probability>
0.02

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3

>  <DTXSID>
DTXSID3024235

>  <DTXCID>
DTXCID704235

>  <CASRN>
85509-19-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.57E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
123.027

>  <BOILING_POINT_DEGC_TEST_PRED>
360.109

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
1.294

>  <DEVTOX_TEST_PRED>
0.117

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
228.873

>  <MELTING_POINT_DEGC_TEST_PRED>
97.085

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.77E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.62E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
63.8364

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
200.596

>  <BOILING_POINT_DEGC_OPERA_PRED>
348.793

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.70E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.625172

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.52515

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1657.38

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.70142

>  <MELTING_POINT_DEGC_OPERA_PRED>
54.0469

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.93E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000149013

$$$$
Flutriafol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 F 5.2225 -2.2614 0.0 0
M  V30 2 C 5.2225 -0.5025 0.0 0
M  V30 3 C 3.9169 0.0 0.0 0
M  V30 4 C 6.5282 0.0 0.0 0
M  V30 5 C 3.9169 1.5076 0.0 0
M  V30 6 C 2.6112 -0.7538 0.0 0 CFG=1
M  V30 7 C 6.5282 1.5076 0.0 0
M  V30 8 C 5.2225 2.2614 0.0 0
M  V30 9 O 2.6112 -2.2614 0.0 0
M  V30 10 C 3.9169 -1.5076 0.0 0
M  V30 11 C 1.3056 0.0 0.0 0
M  V30 12 C 3.9169 -3.0152 0.0 0
M  V30 13 C 5.2225 -1.005 0.0 0
M  V30 14 N 0.0 -0.7538 0.0 0
M  V30 15 C 5.2225 -3.769 0.0 0
M  V30 16 C 6.5282 -1.5076 0.0 0
M  V30 17 N -1.3772 -0.1406 0.0 0
M  V30 18 C -0.1575 -2.2531 0.0 0
M  V30 19 C 6.5282 -3.0152 0.0 0
M  V30 20 C -2.386 -1.2609 0.0 0
M  V30 21 N -1.6322 -2.5666 0.0 0
M  V30 22 F 7.8338 -3.769 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10 CFG=1
M  V30 10 1 6 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 12 15
M  V30 15 2 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 7 8
M  V30 23 1 16 19
M  V30 24 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
345

>  <NAME>
Flutriafol

>  <Molecular Formula>
C16H13N3OF2

>  <Monoisotopic Mass>
301.102668

>  <SMILES>
OC(CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=C(F)C=CC=C1

>  <InChI>
InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2/t16-/m0/s1

>  <InChIKey>
JWUCHKBSVLQQCO-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylmethanes

>  <Parent Level 1>
Diphenylmethanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
1.7799

>  <cLogS>
-3.269

>  <Druglikeness>
3.0382

>  <NP-class probability>
0

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
OC(CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=C(F)C=CC=C1

>  <MS_READY_InChI>
InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2/t16-/m0/s1

>  <QSAR_READY_SMILES>
OC(CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=C(F)C=CC=C1

>  <QSAR_READY_InChI>
InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2/t16-/m0/s1

>  <DTXSID>
DTXSID8040727

>  <DTXCID>
DTXCID6020727

>  <CASRN>
76674-21-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.90E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
72.778

>  <BOILING_POINT_DEGC_TEST_PRED>
389.51

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.63E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.412

>  <DEVTOX_TEST_PRED>
0.541

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.53E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
244.451

>  <MELTING_POINT_DEGC_TEST_PRED>
119.283

>  <AMES_MUTAGENICITY_TEST_PRED>
0.701

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00143219

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.64E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.21E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.61E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
21.8752

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.54072

>  <BOILING_POINT_DEGC_OPERA_PRED>
324.746

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.12E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
0.867538

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.4119

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
75.8068

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.29094

>  <MELTING_POINT_DEGC_OPERA_PRED>
129.956

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
5.44E-11

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000394801

$$$$
Hexaconazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.732 -1.5 0.0 0
M  V30 2 C 2.598 -2.0 0.0 0
M  V30 3 C 3.4641 -1.5 0.0 0
M  V30 4 C 2.598 -3.0 0.0 0
M  V30 5 C 4.3301 -2.0 0.0 0
M  V30 6 C 3.4641 -0.5 0.0 0 CFG=1
M  V30 7 C 3.4641 -3.5 0.0 0
M  V30 8 C 4.3301 -2.9999 0.0 0
M  V30 9 O 3.4641 0.5 0.0 0
M  V30 10 C 4.3301 0.0 0.0 0
M  V30 11 C 2.598 0.0 0.0 0
M  V30 12 Cl 3.4641 -4.5 0.0 0
M  V30 13 N 5.1961 -0.5 0.0 0
M  V30 14 C 1.732 -0.5 0.0 0
M  V30 15 N 5.3006 -1.4945 0.0 0
M  V30 16 C 6.1096 -0.0932 0.0 0
M  V30 17 C 0.866 0.0 0.0 0
M  V30 18 C 6.2788 -1.7024 0.0 0
M  V30 19 N 6.7788 -0.8364 0.0 0
M  V30 20 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9 CFG=1
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 2 15 18
M  V30 18 2 16 19
M  V30 19 1 17 20
M  V30 20 1 7 8
M  V30 21 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
346

>  <NAME>
Hexaconazole

>  <Molecular Formula>
C14H17N3OCl2

>  <Monoisotopic Mass>
313.074866

>  <SMILES>
CCCCC(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl

>  <InChI>
InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t14-/m0/s1

>  <InChIKey>
STMIIPIFODONDC-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Chlorobenzenes

>  <Parent Level 2>
Dichlorobenzenes

>  <Parent Level 3>


>  <cLogP>
3.3877

>  <cLogS>
-4.048

>  <Druglikeness>
-0.98491

>  <NP-class probability>
0.01

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCCCC(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl

>  <MS_READY_InChI>
InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t14-/m0/s1

>  <QSAR_READY_SMILES>
CCCCC(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3/t14-/m0/s1

>  <DTXSID>
DTXSID4034653

>  <DTXCID>
DTXCID2014653

>  <CASRN>
79983-71-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.69E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
102.565

>  <BOILING_POINT_DEGC_TEST_PRED>
369.764

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.45E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.336

>  <DEVTOX_TEST_PRED>
0.468

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.01E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
227.764

>  <MELTING_POINT_DEGC_TEST_PRED>
109.949

>  <AMES_MUTAGENICITY_TEST_PRED>
0.323

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00615177

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.41E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000086896

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.66E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
43.8003

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.34972

>  <BOILING_POINT_DEGC_OPERA_PRED>
321.193

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.47E-10

>  <OPERA_KM_DAYS_OPERA_PRED>
2.21358

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.6778

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
333.811

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.89879

>  <MELTING_POINT_DEGC_OPERA_PRED>
111.122

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.36E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
5.58E-05

$$$$
Nuarimol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.9894 1.5355 0.0 0
M  V30 2 C 3.9894 0.0 0.0 0
M  V30 3 C 2.6596 -0.7677 0.0 0
M  V30 4 C 5.3192 -0.7677 0.0 0
M  V30 5 C 2.8489 -2.2687 0.0 0
M  V30 6 C 1.3298 0.0 0.0 0 CFG=1
M  V30 7 C 5.3192 -2.3033 0.0 0
M  V30 8 C 3.9894 -3.071 0.0 0
M  V30 9 O 1.3298 1.5355 0.0 0
M  V30 10 C 1.3298 -1.5355 0.0 0
M  V30 11 C 0.0 -0.7677 0.0 0
M  V30 12 C 0.3768 -2.2519 0.0 0
M  V30 13 C 2.278 -2.3457 0.0 0
M  V30 14 C -1.3298 0.0 0.0 0
M  V30 15 C -0.1964 -2.2925 0.0 0
M  V30 16 N 0.0 -3.8388 0.0 0
M  V30 17 N 2.6596 -3.8388 0.0 0
M  V30 18 C -2.6596 -0.7677 0.0 0
M  V30 19 C -1.3298 -3.071 0.0 0
M  V30 20 C 1.3298 -4.6066 0.0 0
M  V30 21 C -2.6596 -2.3033 0.0 0
M  V30 22 F -3.9894 -3.071 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10 CFG=3
M  V30 10 1 6 11
M  V30 11 2 10 12
M  V30 12 1 10 13
M  V30 13 2 11 14
M  V30 14 1 11 15
M  V30 15 1 12 16
M  V30 16 2 13 17
M  V30 17 1 14 18
M  V30 18 2 15 19
M  V30 19 2 16 20
M  V30 20 2 18 21
M  V30 21 1 21 22
M  V30 22 1 7 8
M  V30 23 1 17 20
M  V30 24 1 19 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
347

>  <NAME>
Nuarimol

>  <Molecular Formula>
C17H12N2OClF

>  <Monoisotopic Mass>
314.062218

>  <SMILES>
OC(C1=CC=C(F)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl

>  <InChI>
InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H/t17-/m0/s1

>  <InChIKey>
SAPGTCDSBGMXCD-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylmethanes

>  <Parent Level 1>
Diphenylmethanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.8685

>  <cLogS>
-3.204

>  <Druglikeness>
-1.7508

>  <NP-class probability>
0

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
OC(C1=CC=C(F)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl

>  <MS_READY_InChI>
InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H/t17-/m0/s1

>  <QSAR_READY_SMILES>
OC(C1=CC=C(F)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C17H12ClFN2O/c18-16-4-2-1-3-15(16)17(22,13-9-20-11-21-10-13)12-5-7-14(19)8-6-12/h1-11,22H/t17-/m0/s1

>  <DTXSID>
DTXSID2042220

>  <DTXCID>
DTXCID0022220

>  <CASRN>
63284-71-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.20E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
199.067

>  <BOILING_POINT_DEGC_TEST_PRED>
398.526

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.52E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.405

>  <DEVTOX_TEST_PRED>
0.843

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.41E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
242.961

>  <MELTING_POINT_DEGC_TEST_PRED>
153.569

>  <AMES_MUTAGENICITY_TEST_PRED>
0.138

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00390841

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
136.287

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.94E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
6.00E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.66E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.51E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
101.898

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.22413

>  <BOILING_POINT_DEGC_OPERA_PRED>
333.942

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.83E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
1.63281

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.1931

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
245.109

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.18022

>  <MELTING_POINT_DEGC_OPERA_PRED>
125.982

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.37E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
8.29E-05

$$$$
Paclobutrazol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 -1.9999 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 C 4.3301 -1.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0 CFG=2
M  V30 10 N 1.732 -1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 N 0.923 -2.0877 0.0 0
M  V30 13 C 2.541 -2.0877 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 1.232 -3.0388 0.0 0
M  V30 17 N 2.232 -3.0388 0.0 0
M  V30 18 C 0.4999 -1.366 0.0 0
M  V30 19 C -0.866 -0.9999 0.0 0
M  V30 20 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 9 8
M  V30 9 1 9 10 CFG=3
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 6 7
M  V30 21 1 16 17
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 9)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
348

>  <NAME>
Paclobutrazol

>  <Molecular Formula>
C15H20N3OCl

>  <Monoisotopic Mass>
293.129489

>  <SMILES>
CC(C)(C)C([C@H](CC1=CC=C(C=C1)Cl)N2C=NC=N2)O

>  <InChI>
InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14?/m0/s1

>  <InChIKey>
RMOGWMIKYWRTKW-LSLKUGRBSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenethylamines

>  <Parent Level 1>
Amphetamines and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.0606

>  <cLogS>
-3.029

>  <Druglikeness>
0.71768

>  <NP-class probability>
0.15

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
Penconazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 18 19 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 0.866 0.9999 0.0 0
M  V30 2 C 1.732 1.4999 0.0 0
M  V30 3 C 2.598 1.0 0.0 0
M  V30 4 C 1.732 2.4999 0.0 0
M  V30 5 C 3.4641 1.5 0.0 0
M  V30 6 C 2.598 0.0 0.0 0 CFG=2
M  V30 7 C 2.598 3.0 0.0 0
M  V30 8 C 3.4641 2.5 0.0 0
M  V30 9 C 3.4641 -0.5 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 Cl 2.598 4.0 0.0 0
M  V30 12 N 4.3301 0.0 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 N 5.2436 -0.4067 0.0 0
M  V30 15 C 4.4346 0.9945 0.0 0
M  V30 16 C 0.0 -0.5 0.0 0
M  V30 17 C 5.9128 0.3364 0.0 0
M  V30 18 N 5.4128 1.2024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9 CFG=3
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 13 16
M  V30 16 2 14 17
M  V30 17 2 15 18
M  V30 18 1 7 8
M  V30 19 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
349

>  <NAME>
Penconazole

>  <Molecular Formula>
C13H15N3Cl2

>  <Monoisotopic Mass>
283.064301

>  <SMILES>
CCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

>  <InChI>
InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3/t10-/m0/s1

>  <InChIKey>
WKBPZYKAUNRMKP-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Chlorobenzenes

>  <Parent Level 2>
Dichlorobenzenes

>  <Parent Level 3>


>  <cLogP>
3.8444

>  <cLogS>
-4.28

>  <Druglikeness>
2.0352

>  <NP-class probability>
0

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3/t10-/m0/s1

>  <QSAR_READY_SMILES>
CCCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3/t10-/m0/s1

>  <DTXSID>
DTXSID8042260

>  <DTXCID>
DTXCID6022260

>  <CASRN>
66246-88-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.66E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
121.619

>  <BOILING_POINT_DEGC_TEST_PRED>
342.774

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.19E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.212

>  <DEVTOX_TEST_PRED>
0.505

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.45E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
195.536

>  <MELTING_POINT_DEGC_TEST_PRED>
89.655

>  <AMES_MUTAGENICITY_TEST_PRED>
0.358

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00685488

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.09E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
7.38E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.67E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
55.3332

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35553

>  <BOILING_POINT_DEGC_OPERA_PRED>
317.446

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
4.11E-05

>  <OPERA_KM_DAYS_OPERA_PRED>
15.4708

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.62039

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
907.911

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.4311

>  <MELTING_POINT_DEGC_OPERA_PRED>
58.4876

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
2.77E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000258115

$$$$
Propiconazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 1.7053 0.8895 0.0 0
M  V30 2 C 2.0637 1.8231 0.0 0
M  V30 3 C 3.0514 1.9795 0.0 0
M  V30 4 C 1.4344 2.6002 0.0 0
M  V30 5 C 3.4097 2.9131 0.0 0
M  V30 6 C 3.6807 1.2024 0.0 0
M  V30 7 C 1.7927 3.5338 0.0 0
M  V30 8 C 2.7804 3.6903 0.0 0
M  V30 9 O 2.7026 0.9945 0.0 0
M  V30 10 O 4.1807 0.3364 0.0 0
M  V30 11 C 4.0874 2.1159 0.0 0
M  V30 12 Cl 1.1634 4.311 0.0 0
M  V30 13 C 2.598 0.0 0.0 0
M  V30 14 C 3.5116 -0.4067 0.0 0
M  V30 15 N 5.082 2.2205 0.0 0
M  V30 16 C 1.732 -0.5 0.0 0
M  V30 17 N 5.7511 1.4773 0.0 0
M  V30 18 C 5.582 3.0865 0.0 0
M  V30 19 C 0.866 0.0 0.0 0
M  V30 20 C 6.6646 1.884 0.0 0
M  V30 21 N 6.5601 2.8786 0.0 0
M  V30 22 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9
M  V30 9 1 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 9 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 1 16 19
M  V30 19 2 17 20
M  V30 20 2 18 21
M  V30 21 1 19 22
M  V30 22 1 7 8
M  V30 23 1 13 14
M  V30 24 1 20 21
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
350

>  <NAME>
Propiconazole

>  <Molecular Formula>
C15H17N3O2Cl2

>  <Monoisotopic Mass>
341.069781

>  <SMILES>
CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1

>  <InChI>
InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3

>  <InChIKey>
STJLVHWMYQXCPB-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Chlorobenzenes

>  <Parent Level 2>
Dichlorobenzenes

>  <Parent Level 3>


>  <cLogP>
3.0645

>  <cLogS>
-3.364

>  <Druglikeness>
1.8633

>  <NP-class probability>
0.03

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3

>  <QSAR_READY_SMILES>
CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3

>  <DTXSID>
DTXSID8024280

>  <DTXCID>
DTXCID204280

>  <CASRN>
60207-90-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.33E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
102.094

>  <BOILING_POINT_DEGC_TEST_PRED>
366.386

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.37E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.383

>  <DEVTOX_TEST_PRED>
0.484

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.61E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
253.742

>  <MELTING_POINT_DEGC_TEST_PRED>
91.615

>  <AMES_MUTAGENICITY_TEST_PRED>
0.333

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00405509

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
7.08E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000192309

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.67E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
45.7486

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.24505

>  <BOILING_POINT_DEGC_OPERA_PRED>
350.142

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.83E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
5.00852

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.203

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2451.91

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.71704

>  <MELTING_POINT_DEGC_OPERA_PRED>
82.618

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.20E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000355398

$$$$
Tebuconazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 22 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 3.0 0.0 0
M  V30 2 C 5.1961 2.5 0.0 0
M  V30 3 C 5.1961 1.5 0.0 0
M  V30 4 C 4.3301 3.0 0.0 0
M  V30 5 C 4.3301 1.0 0.0 0
M  V30 6 C 3.4641 2.5 0.0 0
M  V30 7 C 3.4641 1.5 0.0 0
M  V30 8 C 2.598 1.0 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0 CFG=1
M  V30 11 O 1.732 -1.5 0.0 0
M  V30 12 C 2.598 -0.9999 0.0 0
M  V30 13 C 0.866 0.0 0.0 0
M  V30 14 C 3.098 -0.1339 0.0 0
M  V30 15 C 3.4641 -1.4999 0.0 0
M  V30 16 C 2.098 -1.866 0.0 0
M  V30 17 N 0.0 -0.5 0.0 0
M  V30 18 N -0.9135 -0.0932 0.0 0
M  V30 19 C -0.1045 -1.4945 0.0 0
M  V30 20 C -1.5826 -0.8364 0.0 0
M  V30 21 N -1.0826 -1.7024 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 10 9
M  V30 10 1 10 11
M  V30 11 1 10 12 CFG=1
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 12 16
M  V30 16 1 13 17
M  V30 17 1 17 18
M  V30 18 1 17 19
M  V30 19 2 18 20
M  V30 20 2 19 21
M  V30 21 1 6 7
M  V30 22 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
351

>  <NAME>
Tebuconazole

>  <Molecular Formula>
C16H22N3OCl

>  <Monoisotopic Mass>
307.145139

>  <SMILES>
CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1

>  <InChI>
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m0/s1

>  <InChIKey>
PXMNMQRDXWABCY-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenylbutylamines

>  <Parent Level 1>
Phenylbutylamines

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.4082

>  <cLogS>
-3.493

>  <Druglikeness>
0.72079

>  <NP-class probability>
0.09

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1

>  <MS_READY_InChI>
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m0/s1

>  <QSAR_READY_SMILES>
CC(C)(C)C(O)(CCC1=CC=C(Cl)C=C1)CN1C=NC=N1

>  <QSAR_READY_InChI>
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3/t16-/m0/s1

>  <DTXSID>
DTXSID9032113

>  <DTXCID>
DTXCID7012113

>  <CASRN>
107534-96-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.34E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
49.204

>  <BOILING_POINT_DEGC_TEST_PRED>
344.862

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.13E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.249

>  <DEVTOX_TEST_PRED>
0.483

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.32E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
237.471

>  <MELTING_POINT_DEGC_TEST_PRED>
113.611

>  <AMES_MUTAGENICITY_TEST_PRED>
0.499

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0101391

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
9.29E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
8.93E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.31E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
243.765

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.17728

>  <BOILING_POINT_DEGC_OPERA_PRED>
321.733

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.10E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
5.87665

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.6451

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
994.153

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.69972

>  <MELTING_POINT_DEGC_OPERA_PRED>
102.495

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.29E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000116847

$$$$
Tetraconazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 3.8971 1.5 0.0 0
M  V30 2 C 5.1961 2.25 0.0 0
M  V30 3 C 6.4952 1.5 0.0 0
M  V30 4 C 5.1961 3.75 0.0 0
M  V30 5 C 7.7942 2.25 0.0 0
M  V30 6 C 6.4952 0.0 0.0 0 CFG=2
M  V30 7 C 6.4952 4.5 0.0 0
M  V30 8 C 7.7942 3.75 0.0 0
M  V30 9 C 5.1961 -0.75 0.0 0
M  V30 10 C 7.7942 -0.75 0.0 0
M  V30 11 Cl 6.4952 6.0 0.0 0
M  V30 12 O 3.8971 0.0 0.0 0
M  V30 13 N 9.0932 0.0 0.0 0
M  V30 14 C 2.598 -0.75 0.0 0
M  V30 15 N 10.4636 -0.6101 0.0 0
M  V30 16 C 9.25 1.4917 0.0 0
M  V30 17 F 1.848 -2.049 0.0 0
M  V30 18 F 3.348 -2.049 0.0 0
M  V30 19 C 1.299 0.0 0.0 0
M  V30 20 C 11.4673 0.5046 0.0 0
M  V30 21 N 10.7173 1.8036 0.0 0
M  V30 22 F 1.299 1.5 0.0 0
M  V30 23 F 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 6 3
M  V30 6 2 4 7
M  V30 7 2 5 8
M  V30 8 1 6 9 CFG=1
M  V30 9 1 6 10
M  V30 10 1 7 11
M  V30 11 1 9 12
M  V30 12 1 10 13
M  V30 13 1 12 14
M  V30 14 1 13 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 14 18
M  V30 18 1 14 19
M  V30 19 2 15 20
M  V30 20 2 16 21
M  V30 21 1 19 22
M  V30 22 1 19 23
M  V30 23 1 7 8
M  V30 24 1 20 21
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 6)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
352

>  <NAME>
Tetraconazole

>  <Molecular Formula>
C13H11N3OCl2F4

>  <Monoisotopic Mass>
371.021528

>  <SMILES>
FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

>  <InChI>
InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2/t8-/m0/s1

>  <InChIKey>
LQDARGUHUSPFNL-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Chlorobenzenes

>  <Parent Level 2>
Dichlorobenzenes

>  <Parent Level 3>


>  <cLogP>
3.3208

>  <cLogS>
-4.797

>  <Druglikeness>
-8.1728

>  <NP-class probability>
0

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

>  <MS_READY_InChI>
InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2/t8-/m0/s1

>  <QSAR_READY_SMILES>
FC(F)C(F)(F)OCC(CN1C=NC=N1)C1=C(Cl)C=C(Cl)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C13H11Cl2F4N3O/c14-9-1-2-10(11(15)3-9)8(4-22-7-20-6-21-22)5-23-13(18,19)12(16)17/h1-3,6-8,12H,4-5H2/t8-/m0/s1

>  <DTXSID>
DTXSID8034956

>  <DTXCID>
DTXCID6014956

>  <CASRN>
112281-77-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.92E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
131.22

>  <BOILING_POINT_DEGC_TEST_PRED>
344.772

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.47E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.507

>  <DEVTOX_TEST_PRED>
0.626

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.69E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
242.328

>  <MELTING_POINT_DEGC_TEST_PRED>
60.427

>  <AMES_MUTAGENICITY_TEST_PRED>
0.138

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.71E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.51E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.65E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
309.506

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.27457

>  <BOILING_POINT_DEGC_OPERA_PRED>
339.059

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.53E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
16.8987

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.21551

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
748.422

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.55959

>  <MELTING_POINT_DEGC_OPERA_PRED>
6.10937

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.35E-06

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000416843

$$$$
Triadimenol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 21 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.0621 -1.9999 0.0 0
M  V30 2 C 5.1961 -1.4999 0.0 0
M  V30 3 C 5.1961 -0.5 0.0 0
M  V30 4 C 4.3301 -1.9999 0.0 0
M  V30 5 C 4.3301 0.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 O 2.598 0.0 0.0 0
M  V30 9 C 1.732 -0.5 0.0 0
M  V30 10 N 1.732 -1.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 N 0.923 -2.0877 0.0 0
M  V30 13 C 2.541 -2.0877 0.0 0
M  V30 14 O 0.866 1.0 0.0 0
M  V30 15 C 0.0 -0.5 0.0 0
M  V30 16 C 1.232 -3.0388 0.0 0
M  V30 17 N 2.232 -3.0388 0.0 0
M  V30 18 C 0.4999 -1.366 0.0 0
M  V30 19 C -0.866 -0.9999 0.0 0
M  V30 20 C -0.4999 0.366 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 11 14
M  V30 14 1 11 15
M  V30 15 2 12 16
M  V30 16 2 13 17
M  V30 17 1 15 18
M  V30 18 1 15 19
M  V30 19 1 15 20
M  V30 20 1 6 7
M  V30 21 1 16 17
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
353

>  <NAME>
Triadimenol

>  <Molecular Formula>
C14H18N3O2Cl

>  <Monoisotopic Mass>
295.108754

>  <SMILES>
CC(C)(C)C(O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1

>  <InChI>
InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3

>  <InChIKey>
BAZVSMNPJJMILC-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Phenol ethers

>  <Subclass>


>  <Parent Level 1>
Phenol ethers

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.6885

>  <cLogS>
-4.237

>  <Druglikeness>
0.15883

>  <NP-class probability>
0.13

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)(C)C(O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1

>  <MS_READY_InChI>
InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3

>  <QSAR_READY_SMILES>
CC(C)(C)C(O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1

>  <QSAR_READY_InChI>
InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3

>  <DTXSID>
DTXSID0032493

>  <DTXCID>
DTXCID8012493

>  <CASRN>
55219-65-3

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.38E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
47.0977

>  <BOILING_POINT_DEGC_TEST_PRED>
339.154

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
4.46E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.293

>  <DEVTOX_TEST_PRED>
0.489

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.70E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
232.566

>  <MELTING_POINT_DEGC_TEST_PRED>
122.508

>  <AMES_MUTAGENICITY_TEST_PRED>
0.185

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00688652

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.58E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000267301

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.66E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
111.055

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.36074

>  <BOILING_POINT_DEGC_OPERA_PRED>
321.572

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
2.97E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.998513

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.1809

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
502.024

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.90124

>  <MELTING_POINT_DEGC_OPERA_PRED>
124.075

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.14E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000313439

$$$$
Metconazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4952 -3.0 0.0 0
M  V30 2 C 5.1961 -2.25 0.0 0
M  V30 3 C 5.1961 -0.75 0.0 0
M  V30 4 C 3.8971 -3.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C -1.3703 -0.1398 0.0 0
M  V30 11 C -0.1567 -2.2417 0.0 0
M  V30 12 O -0.2045 0.804 0.0 0
M  V30 13 C -2.374 -1.2546 0.0 0
M  V30 14 C -1.6821 1.3273 0.0 0
M  V30 15 C -1.624 -2.5536 0.0 0
M  V30 16 C -3.5875 -0.3729 0.0 0
M  V30 17 C -3.7443 -1.8647 0.0 0
M  V30 18 N -0.5674 2.331 0.0 0
M  V30 19 N 0.8997 2.0191 0.0 0
M  V30 20 C -0.7242 3.8228 0.0 0
M  V30 21 C 1.6497 3.3181 0.0 0
M  V30 22 N 0.646 4.4329 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 6 7
M  V30 23 1 13 15
M  V30 24 1 21 22
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
354

>  <NAME>
Metconazole

>  <Molecular Formula>
C17H22N3OCl

>  <Monoisotopic Mass>
319.145139

>  <SMILES>
CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1

>  <InChI>
InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3

>  <InChIKey>
XWPZUHJBOLQNMN-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Monoterpenoids

>  <Parent Level 1>
Iridoids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.9509

>  <cLogS>
-3.739

>  <Druglikeness>
2.3586

>  <NP-class probability>
0.08

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1

>  <MS_READY_InChI>
InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3

>  <QSAR_READY_SMILES>
CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1

>  <QSAR_READY_InChI>
InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3

>  <DTXSID>
DTXSID4034497

>  <DTXCID>
DTXCID2014497

>  <CASRN>
125116-23-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
6.38E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
60.3949

>  <BOILING_POINT_DEGC_TEST_PRED>
367.193

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
3.10E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.285

>  <DEVTOX_TEST_PRED>
0.624

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.14E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
262.323

>  <MELTING_POINT_DEGC_TEST_PRED>
115.409

>  <AMES_MUTAGENICITY_TEST_PRED>
0.742

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00957194

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.85E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
5.61E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.33E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
167.819

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
5.30793

>  <BOILING_POINT_DEGC_OPERA_PRED>
319.225

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.76E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
1.70015

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.4045

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1071

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.84953

>  <MELTING_POINT_DEGC_OPERA_PRED>
111.454

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
9.27E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
6.70E-05

$$$$
Triflumizole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 8.6602 1.5 0.0 0
M  V30 2 C 7.7942 1.0 0.0 0
M  V30 3 C 7.7942 0.0 0.0 0
M  V30 4 C 6.9282 1.4999 0.0 0
M  V30 5 C 6.9282 -0.5 0.0 0
M  V30 6 C 6.0621 0.9999 0.0 0
M  V30 7 C 6.0621 0.0 0.0 0
M  V30 8 C 6.9282 -1.5 0.0 0
M  V30 9 N 5.1961 -0.5 0.0 0
M  V30 10 F 5.9282 -1.5 0.0 0
M  V30 11 F 6.9282 -2.5 0.0 0
M  V30 12 F 7.9282 -1.5 0.0 0
M  V30 13 C 4.3301 0.0 0.0 0
M  V30 14 N 4.3301 1.0 0.0 0
M  V30 15 C 3.4641 -0.5 0.0 0
M  V30 16 C 5.1391 1.5877 0.0 0
M  V30 17 C 3.5211 1.5877 0.0 0
M  V30 18 O 2.598 0.0 0.0 0
M  V30 19 N 4.8301 2.5388 0.0 0
M  V30 20 C 3.8301 2.5388 0.0 0
M  V30 21 C 1.732 -0.5 0.0 0
M  V30 22 C 0.866 0.0 0.0 0
M  V30 23 C 0.0 -0.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13 CFG=2
M  V30 13 1 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 1 14 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 2 17 20
M  V30 20 1 18 21
M  V30 21 1 21 22
M  V30 22 1 22 23
M  V30 23 1 6 7
M  V30 24 1 19 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
355

>  <NAME>
Triflumizole

>  <Molecular Formula>
C15H15N3OClF3

>  <Monoisotopic Mass>
345.085573

>  <SMILES>
CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2

>  <InChI>
InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3

>  <InChIKey>
HSMVPDGQOIQYSR-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Trifluoromethylbenzenes

>  <Parent Level 1>
Trifluoromethylbenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.2385

>  <cLogS>
-3.437

>  <Druglikeness>
-7.5585

>  <NP-class probability>
0.03

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
Triticonazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4952 -3.0 0.0 0
M  V30 2 C 5.1961 -2.25 0.0 0
M  V30 3 C 5.1961 -0.75 0.0 0
M  V30 4 C 3.8971 -3.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C -1.3703 -0.1398 0.0 0 CFG=1
M  V30 11 C -0.1567 -2.2417 0.0 0
M  V30 12 O -0.2045 0.804 0.0 0
M  V30 13 C -2.374 -1.2546 0.0 0
M  V30 14 C -1.6821 1.3273 0.0 0
M  V30 15 C -1.624 -2.5536 0.0 0
M  V30 16 C -3.5875 -0.3729 0.0 0
M  V30 17 C -3.7443 -1.8647 0.0 0
M  V30 18 N -0.5674 2.331 0.0 0
M  V30 19 N 0.8997 2.0191 0.0 0
M  V30 20 C -0.7242 3.8228 0.0 0
M  V30 21 C 1.6497 3.3181 0.0 0
M  V30 22 N 0.646 4.4329 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 2 8 9
M  V30 9 1 10 9
M  V30 10 1 9 11
M  V30 11 1 10 12 CFG=3
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 13 17
M  V30 17 1 14 18
M  V30 18 1 18 19
M  V30 19 1 18 20
M  V30 20 2 19 21
M  V30 21 2 20 22
M  V30 22 1 6 7
M  V30 23 1 13 15
M  V30 24 1 21 22
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STERAC1 ATOMS=(1 10)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
356

>  <NAME>
Triticonazole

>  <Molecular Formula>
C17H20N3OCl

>  <Monoisotopic Mass>
317.129489

>  <SMILES>
CC1(CC/C(=C\C2=CC=C(C=C2)Cl)/C1(CN3C=NC=N3)O)C

>  <InChI>
InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/t17-/m1/s1

>  <InChIKey>
PPDBOQMNKNNODG-NTEUORMPSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Chlorobenzenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.9869

>  <cLogS>
-3.838

>  <Druglikeness>
2.6957

>  <NP-class probability>
0.26

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
Ipconazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 6.4951 -3.0 0.0 0
M  V30 2 C 5.1961 -2.2499 0.0 0
M  V30 3 C 5.1961 -0.75 0.0 0
M  V30 4 C 3.8971 -2.9999 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C -1.3703 -0.1398 0.0 0
M  V30 11 C -0.1567 -2.2417 0.0 0
M  V30 12 O -0.2045 0.804 0.0 0
M  V30 13 C -2.374 -1.2546 0.0 0
M  V30 14 C -1.6821 1.3273 0.0 0
M  V30 15 C -1.624 -2.5536 0.0 0
M  V30 16 C -3.8657 -1.0978 0.0 0
M  V30 17 N -0.5674 2.331 0.0 0
M  V30 18 C -4.4759 0.2724 0.0 0
M  V30 19 C -4.7474 -2.3113 0.0 0
M  V30 20 N 0.8997 2.0191 0.0 0
M  V30 21 C -0.7242 3.8228 0.0 0
M  V30 22 C 1.6497 3.3181 0.0 0
M  V30 23 N 0.646 4.4329 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 1 10 13
M  V30 13 1 10 14
M  V30 14 1 11 15
M  V30 15 1 13 16
M  V30 16 1 14 17
M  V30 17 1 16 18
M  V30 18 1 16 19
M  V30 19 1 17 20
M  V30 20 1 17 21
M  V30 21 2 20 22
M  V30 22 2 21 23
M  V30 23 1 6 7
M  V30 24 1 13 15
M  V30 25 1 22 23
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
357

>  <NAME>
Ipconazole

>  <Molecular Formula>
C18H24N3OCl

>  <Monoisotopic Mass>
333.160789

>  <SMILES>
CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1

>  <InChI>
InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3

>  <InChIKey>
QTYCMDBMOLSEAM-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Prenol lipids

>  <Subclass>
Monoterpenoids

>  <Parent Level 1>
Iridoids and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.2921

>  <cLogS>
-3.992

>  <Druglikeness>
1.2248

>  <NP-class probability>
0.09

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1

>  <MS_READY_InChI>
InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3

>  <QSAR_READY_SMILES>
CC(C)C1CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1

>  <QSAR_READY_InChI>
InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3

>  <DTXSID>
DTXSID7034674

>  <DTXCID>
DTXCID5014674

>  <CASRN>
125225-28-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
3.18E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
74.3019

>  <BOILING_POINT_DEGC_TEST_PRED>
382.375

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
0.000025293

>  <DENSITY_G/CM^3_TEST_PRED>
1.274

>  <DEVTOX_TEST_PRED>
0.621

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.69E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
258.819

>  <MELTING_POINT_DEGC_TEST_PRED>
111.632

>  <AMES_MUTAGENICITY_TEST_PRED>
0.795

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00820352

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.60E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.47E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.78E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
162.17

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
22.4614

>  <BOILING_POINT_DEGC_OPERA_PRED>
319.772

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
5.62E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
2.31918

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.9862

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1240.58

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.20802

>  <MELTING_POINT_DEGC_OPERA_PRED>
89.1778

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.96E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
2.10E-05

$$$$
Fuberidazole
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 14 16 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.4558 1.4917 0.0 0
M  V30 2 C 1.299 0.0 0.0 0
M  V30 3 C 2.923 1.8036 0.0 0
M  V30 4 C 0.0 -0.75 0.0 0
M  V30 5 C 2.6693 -0.6101 0.0 0
M  V30 6 C 3.673 0.5046 0.0 0
M  V30 7 N -1.3703 -0.1398 0.0 0
M  V30 8 N -0.1567 -2.2417 0.0 0
M  V30 9 C -2.374 -1.2546 0.0 0
M  V30 10 C -1.624 -2.5536 0.0 0
M  V30 11 C -3.874 -1.2546 0.0 0
M  V30 12 C -2.374 -3.8526 0.0 0
M  V30 13 C -4.624 -2.5536 0.0 0
M  V30 14 C -3.874 -3.8526 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 3
M  V30 3 1 2 4
M  V30 4 2 2 5
M  V30 5 2 3 6
M  V30 6 2 4 7
M  V30 7 1 4 8
M  V30 8 1 7 9
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 10 12
M  V30 12 2 11 13
M  V30 13 2 12 14
M  V30 14 1 5 6
M  V30 15 2 9 10
M  V30 16 1 13 14
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
358

>  <NAME>
Fuberidazole

>  <Molecular Formula>
C11H8N2O

>  <Monoisotopic Mass>
184.063663

>  <SMILES>
N1C2=CC=CC=C2N=C1C1=CC=CO1

>  <InChI>
InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)

>  <InChIKey>
UYJUZNLFJAWNEZ-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Organoheterocyclic compounds

>  <Class>
Benzimidazoles

>  <Subclass>


>  <Parent Level 1>
Benzimidazoles

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.1279

>  <cLogS>
-3.322

>  <Druglikeness>
0.12395

>  <NP-class probability>
0.14

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
N1C2=CC=CC=C2N=C1C1=CC=CO1

>  <MS_READY_InChI>
InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)

>  <QSAR_READY_SMILES>
N1C2=CC=CC=C2N=C1C1=CC=CO1

>  <QSAR_READY_InChI>
InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)

>  <DTXSID>
DTXSID4041995

>  <DTXCID>
DTXCID2021995

>  <CASRN>
3878-19-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.85E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
30.5492

>  <BOILING_POINT_DEGC_TEST_PRED>
359.693

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.86E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.276

>  <DEVTOX_TEST_PRED>
0.545

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.82E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
170.895

>  <MELTING_POINT_DEGC_TEST_PRED>
211.479

>  <AMES_MUTAGENICITY_TEST_PRED>
0.854

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00755092

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
0.00012735

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
4.50E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000206063

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
4.31E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
7.3161

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.36124

>  <BOILING_POINT_DEGC_OPERA_PRED>
325.968

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.41E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
0.127628

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.38301

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
4991.96

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
2.66885

>  <MELTING_POINT_DEGC_OPERA_PRED>
131.013

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
4.86E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000392213

$$$$
Fenpropimorph
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 5.1961 -1.4999 0.0 0
M  V30 2 C 5.1961 -0.5 0.0 0 CFG=2
M  V30 3 C 4.3301 -1.9999 0.0 0 CFG=1
M  V30 4 C 4.3301 0.0 0.0 0
M  V30 5 C 6.0621 0.0 0.0 0
M  V30 6 C 3.4641 -1.5 0.0 0
M  V30 7 C 4.3301 -2.9999 0.0 0
M  V30 8 N 3.4641 -0.5 0.0 0
M  V30 9 C 2.598 0.0 0.0 0
M  V30 10 C 1.732 -0.5 0.0 0
M  V30 11 C 0.866 0.0 0.0 0
M  V30 12 C 1.732 -1.5 0.0 0
M  V30 13 C 0.0 -0.5 0.0 0
M  V30 14 C -0.866 0.0 0.0 0
M  V30 15 C 0.0 -1.4999 0.0 0
M  V30 16 C -1.732 -0.4999 0.0 0
M  V30 17 C -0.866 -1.9999 0.0 0
M  V30 18 C -1.732 -1.4999 0.0 0
M  V30 19 C -2.598 -1.9999 0.0 0
M  V30 20 C -2.098 -2.866 0.0 0
M  V30 21 C -3.4641 -2.4999 0.0 0
M  V30 22 C -3.098 -1.1339 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 2 1
M  V30 2 1 3 1
M  V30 3 1 2 4
M  V30 4 1 2 5 CFG=3
M  V30 5 1 3 6
M  V30 6 1 3 7 CFG=3
M  V30 7 1 4 8
M  V30 8 1 8 9
M  V30 9 1 9 10
M  V30 10 1 10 11
M  V30 11 1 10 12
M  V30 12 1 11 13
M  V30 13 2 13 14
M  V30 14 1 13 15
M  V30 15 1 14 16
M  V30 16 2 15 17
M  V30 17 2 16 18
M  V30 18 1 18 19
M  V30 19 1 19 20
M  V30 20 1 19 21
M  V30 21 1 19 22
M  V30 22 1 6 8
M  V30 23 1 17 18
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 2 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
359

>  <NAME>
Fenpropimorph

>  <Molecular Formula>
C20H33NO

>  <Monoisotopic Mass>
303.256214

>  <SMILES>
CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C

>  <InChI>
InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+

>  <InChIKey>
RYAUSSKQMZRMAI-ALOPSCKCSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenylpropanes

>  <Parent Level 1>
Phenylpropanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.5856

>  <cLogS>
-3.655

>  <Druglikeness>
0.39949

>  <NP-class probability>
0.03

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(CN1CC(C)OC(C)C1)CC1=CC=C(C=C1)C(C)(C)C

>  <MS_READY_InChI>
InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3

>  <QSAR_READY_SMILES>
CC(CN1CC(C)OC(C)C1)CC1=CC=C(C=C1)C(C)(C)C

>  <QSAR_READY_InChI>
InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3

>  <DTXSID>
DTXSID4034601

>  <DTXCID>
DTXCID1032359

>  <CASRN>
67564-91-4

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
4.43E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
632.412

>  <BOILING_POINT_DEGC_TEST_PRED>
312.915

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.08E-06

>  <DENSITY_G/CM^3_TEST_PRED>
0.918

>  <DEVTOX_TEST_PRED>
0.458

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.64E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
159.02

>  <MELTING_POINT_DEGC_TEST_PRED>
51.245

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.043

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00583445

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
34.163

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
131.056

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
4.24E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
15.8489

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.92E-05

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.99E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.31E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
241.809

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
12.6434

>  <BOILING_POINT_DEGC_OPERA_PRED>
315.836

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
7.34E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
2.35606

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.85004

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1594.18

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.93207

>  <MELTING_POINT_DEGC_OPERA_PRED>
132.021

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.01E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.42E-05

$$$$
Spirodiclofen
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 Cl 10.7493 -1.5415 0.0 0
M  V30 2 C 9.6314 -2.5481 0.0 0
M  V30 3 C 8.2008 -2.0832 0.0 0
M  V30 4 C 9.9442 -4.0195 0.0 0
M  V30 5 C 7.888 -0.6118 0.0 0
M  V30 6 C 7.1267 -3.0961 0.0 0
M  V30 7 C 8.8263 -5.0261 0.0 0
M  V30 8 C 8.8946 0.506 0.0 0
M  V30 9 C 6.5138 0.0 0.0 0
M  V30 10 C 7.3956 -4.5612 0.0 0
M  V30 11 Cl 9.139 -6.4975 0.0 0
M  V30 12 O 10.3906 0.3488 0.0 0
M  V30 13 O 8.1424 1.8088 0.0 0
M  V30 14 O 5.211 -0.7521 0.0 0
M  V30 15 C 6.671 1.496 0.0 0
M  V30 16 C 5.211 -2.2564 0.0 0
M  V30 17 C 6.9838 2.9674 0.0 0
M  V30 18 C 5.2403 1.0312 0.0 0
M  V30 19 O 6.426 -2.996 0.0 0
M  V30 20 C 3.9082 -3.0085 0.0 0
M  V30 21 C 5.8658 3.974 0.0 0
M  V30 22 C 4.1224 2.0377 0.0 0
M  V30 23 C 3.9082 -4.5128 0.0 0
M  V30 24 C 2.404 -3.0086 0.0 0
M  V30 25 C 3.1561 -1.7058 0.0 0
M  V30 26 C 4.4352 3.5092 0.0 0
M  V30 27 C 5.211 -5.265 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 2 5 9
M  V30 9 2 6 10
M  V30 10 1 7 11
M  V30 11 2 8 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 9 15
M  V30 15 1 14 16
M  V30 16 1 15 17
M  V30 17 1 15 18
M  V30 18 2 16 19
M  V30 19 1 16 20
M  V30 20 1 17 21
M  V30 21 1 18 22
M  V30 22 1 20 23
M  V30 23 1 20 24
M  V30 24 1 20 25
M  V30 25 1 21 26
M  V30 26 1 23 27
M  V30 27 1 7 10
M  V30 28 1 13 15
M  V30 29 1 22 26
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
360

>  <NAME>
Spirodiclofen

>  <Molecular Formula>
C21H24O4Cl2

>  <Monoisotopic Mass>
410.105164

>  <SMILES>
CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl

>  <InChI>
InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3

>  <InChIKey>
DTDSAWVUFPGDMX-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Halobenzenes

>  <Parent Level 1>
Chlorobenzenes

>  <Parent Level 2>
Dichlorobenzenes

>  <Parent Level 3>


>  <cLogP>
5.2048

>  <cLogS>
-5.775

>  <Druglikeness>
-4.3535

>  <NP-class probability>
0.67

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl

>  <MS_READY_InChI>
InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3

>  <QSAR_READY_SMILES>
CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC=C(Cl)C=C1Cl

>  <QSAR_READY_InChI>
InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3

>  <DTXSID>
DTXSID6034928

>  <DTXCID>
DTXCID201334167

>  <CASRN>
148477-71-8

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
2.22E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.30E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
294.021

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.3619

>  <BOILING_POINT_DEGC_OPERA_PRED>
389.59

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.27E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
1.29859

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.6984

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
17839.2

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.65223

>  <MELTING_POINT_DEGC_OPERA_PRED>
105.572

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.57E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.22E-07

$$$$
Spiromesifen
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.9535 -2.6159 0.0 0
M  V30 2 C 4.5467 -1.7024 0.0 0
M  V30 3 O 5.0467 -0.8364 0.0 0
M  V30 4 C 3.5686 -1.4945 0.0 0
M  V30 5 C 4.3776 -0.0932 0.0 0
M  V30 6 C 2.8254 -2.1636 0.0 0
M  V30 7 C 3.4641 -0.5 0.0 0
M  V30 8 C 5.2911 0.3134 0.0 0
M  V30 9 C 3.7085 0.6498 0.0 0
M  V30 10 C 1.8744 -1.8546 0.0 0
M  V30 11 C 3.0333 -3.1418 0.0 0
M  V30 12 O 2.598 0.0 0.0 0
M  V30 13 C 5.1866 1.3079 0.0 0
M  V30 14 C 4.2085 1.5159 0.0 0
M  V30 15 C 1.1312 -2.5237 0.0 0
M  V30 16 C 1.6665 -0.8764 0.0 0
M  V30 17 C 2.2902 -3.8109 0.0 0
M  V30 18 C 3.9844 -3.4508 0.0 0
M  V30 19 C 2.598 1.0 0.0 0
M  V30 20 C 1.3391 -3.5019 0.0 0
M  V30 21 O 1.732 1.4999 0.0 0
M  V30 22 C 3.4641 1.5 0.0 0
M  V30 23 C 0.596 -4.171 0.0 0
M  V30 24 C 3.4641 2.5 0.0 0
M  V30 25 C 2.4641 2.5 0.0 0
M  V30 26 C 3.4641 3.5 0.0 0
M  V30 27 C 4.4641 2.5 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 11 18
M  V30 18 1 12 19
M  V30 19 2 15 20
M  V30 20 2 19 21
M  V30 21 1 19 22
M  V30 22 1 20 23
M  V30 23 1 22 24
M  V30 24 1 24 25
M  V30 25 1 24 26
M  V30 26 1 24 27
M  V30 27 1 5 7
M  V30 28 1 13 14
M  V30 29 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
361

>  <NAME>
Spiromesifen

>  <Molecular Formula>
C23H30O4

>  <Monoisotopic Mass>
370.21441

>  <SMILES>
CC1=CC(C)=C(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)C(C)=C1

>  <InChI>
InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3

>  <InChIKey>
GOLXNESZZPUPJE-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Fatty Acyls

>  <Subclass>
Fatty acid esters

>  <Parent Level 1>
Fatty acid esters

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.6825

>  <cLogS>
-5.065

>  <Druglikeness>
-5.6075

>  <NP-class probability>
0.97

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC1=CC(C)=C(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)C(C)=C1

>  <MS_READY_InChI>
InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3

>  <QSAR_READY_SMILES>
CC1=CC(C)=C(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)C(C)=C1

>  <QSAR_READY_InChI>
InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3

>  <DTXSID>
DTXSID1034929

>  <DTXCID>
DTXCID9014929

>  <CASRN>
283594-90-1

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.03E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
423.035

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
7.67E-07

>  <DENSITY_G/CM^3_TEST_PRED>
1.054

>  <DEVTOX_TEST_PRED>
0.677

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.57E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
214.192

>  <MELTING_POINT_DEGC_TEST_PRED>
120.916

>  <AMES_MUTAGENICITY_TEST_PRED>
0.338

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00639735

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.19E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
3.90E-06

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.26E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
153.788

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
3.35752

>  <BOILING_POINT_DEGC_OPERA_PRED>
368.451

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.45E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
1.0732

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
11.7354

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
5511.98

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.54555

>  <MELTING_POINT_DEGC_OPERA_PRED>
115.74

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.84E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.55E-07

$$$$
Spirotetramat
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 27 29 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 10.3906 0.3488 0.0 0
M  V30 2 C 8.8946 0.506 0.0 0
M  V30 3 N 8.1424 1.8088 0.0 0
M  V30 4 C 7.888 -0.6118 0.0 0
M  V30 5 C 6.671 1.496 0.0 0
M  V30 6 C 8.2007 -2.0832 0.0 0
M  V30 7 C 6.5137 0.0 0.0 0
M  V30 8 C 6.9837 2.9674 0.0 0
M  V30 9 C 5.2403 1.0312 0.0 0
M  V30 10 C 9.6314 -2.5481 0.0 0
M  V30 11 C 7.1267 -3.0961 0.0 0
M  V30 12 O 5.211 -0.7521 0.0 0
M  V30 13 C 5.8658 3.974 0.0 0
M  V30 14 C 4.1224 2.0377 0.0 0
M  V30 15 C 9.9442 -4.0195 0.0 0
M  V30 16 C 10.7493 -1.5415 0.0 0
M  V30 17 C 7.3956 -4.5612 0.0 0
M  V30 18 C 5.211 -2.2564 0.0 0
M  V30 19 C 4.4352 3.5091 0.0 0
M  V30 20 C 8.8263 -5.0261 0.0 0
M  V30 21 C 6.2777 -5.5678 0.0 0
M  V30 22 O 6.426 -2.996 0.0 0
M  V30 23 O 3.9082 -3.0085 0.0 0
M  V30 24 O 3.3173 4.5157 0.0 0
M  V30 25 C 2.6055 -2.2564 0.0 0
M  V30 26 C 1.8866 4.0509 0.0 0
M  V30 27 C 2.6055 -0.7521 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 1 4 6
M  V30 6 2 4 7
M  V30 7 1 5 8
M  V30 8 1 5 9
M  V30 9 2 6 10
M  V30 10 1 6 11
M  V30 11 1 7 12
M  V30 12 1 8 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 10 16
M  V30 16 2 11 17
M  V30 17 1 12 18
M  V30 18 1 13 19
M  V30 19 2 15 20
M  V30 20 1 17 21
M  V30 21 2 18 22
M  V30 22 1 18 23
M  V30 23 1 19 24
M  V30 24 1 23 25
M  V30 25 1 24 26
M  V30 26 1 25 27
M  V30 27 1 5 7
M  V30 28 1 14 19
M  V30 29 1 17 20
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
362

>  <NAME>
Spirotetramat

>  <Molecular Formula>
C21H27NO5

>  <Monoisotopic Mass>
373.188924

>  <SMILES>
CCOC(=O)OC1=C(C(=O)NC12CCC(CC2)OC)C3=C(C=CC(=C3)C)C

>  <InChI>
InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)

>  <InChIKey>
CLSVJBIHYWPGQY-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Xylenes

>  <Parent Level 1>
p-Xylenes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.0295

>  <cLogS>
-4.322

>  <Druglikeness>
-0.3375

>  <NP-class probability>
0.61

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
-

>  <MS_READY_InChI>


>  <QSAR_READY_SMILES>
-

>  <QSAR_READY_InChI>


>  <DTXSID>
-

>  <DTXCID>
-

>  <CASRN>
-

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
-

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
-

>  <DEVTOX_TEST_PRED>
-

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
-

>  <FLASH_POINT_DEGC_TEST_PRED>
-

>  <MELTING_POINT_DEGC_TEST_PRED>
-

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
-

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
-

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
-

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
-

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
-

>  <BOILING_POINT_DEGC_OPERA_PRED>
-

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
-

>  <OPERA_KM_DAYS_OPERA_PRED>
-

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
-

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
-

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
-

>  <MELTING_POINT_DEGC_OPERA_PRED>
-

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
-

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
-

$$$$
17-alpha-Ethynylestradiol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 22 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.4931 5.9671 0.0 0
M  V30 2 C 1.3886 4.9726 0.0 0
M  V30 3 C 2.1976 4.3848 0.0 0
M  V30 4 C 0.4751 4.5658 0.0 0
M  V30 5 C 2.0931 3.3903 0.0 0
M  V30 6 C 0.3705 3.5713 0.0 0
M  V30 7 C 1.1796 2.9835 0.0 0
M  V30 8 C 2.9021 2.8025 0.0 0
M  V30 9 C 1.075 1.989 0.0 0 CFG=2
M  V30 10 C 2.7976 1.8079 0.0 0
M  V30 11 C 1.884 1.4012 0.0 0 CFG=1
M  V30 12 C 0.1615 1.5823 0.0 0
M  V30 13 C 1.7795 0.4067 0.0 0 CFG=1
M  V30 14 C 0.057 0.5877 0.0 0
M  V30 15 C 0.866 0.0 0.0 0 CFG=2
M  V30 16 C 2.4487 -0.3364 0.0 0
M  V30 17 C 0.9705 -0.9945 0.0 0 CFG=2
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 1.9487 -1.2024 0.0 0
M  V30 20 O 1.2293 -1.9604 0.0 0
M  V30 21 C 0.2274 -1.6636 0.0 0
M  V30 22 C -0.5157 -2.3327 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 9 7
M  V30 9 1 8 10
M  V30 10 1 11 9
M  V30 11 1 9 12 CFG=3
M  V30 12 1 13 11
M  V30 13 1 12 14
M  V30 14 1 15 13
M  V30 15 1 13 16 CFG=3
M  V30 16 1 17 15
M  V30 17 1 15 18 CFG=3
M  V30 18 1 16 19
M  V30 19 1 17 20 CFG=3
M  V30 20 1 17 21
M  V30 21 3 21 22
M  V30 22 1 6 7
M  V30 23 1 11 10 CFG=1
M  V30 24 1 14 15
M  V30 25 1 17 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 9 11 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
363

>  <NAME>
17-alpha-Ethynylestradiol

>  <Molecular Formula>
C20H24O2

>  <Monoisotopic Mass>
296.17763

>  <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

>  <InChI>
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17+,18+,19+,20+/m1/s1

>  <InChIKey>
BFPYWIDHMRZLRN-SLHNCBLASA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Estrane steroids

>  <Parent Level 1>
Estrogens and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.7955

>  <cLogS>
-4.453

>  <Druglikeness>
0.68189

>  <NP-class probability>
0.97

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2(O)C#C

>  <MS_READY_InChI>
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3

>  <QSAR_READY_SMILES>
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2(O)C#C

>  <QSAR_READY_InChI>
InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3

>  <DTXSID>
DTXSID5020576

>  <DTXCID>
DTXCID70576

>  <CASRN>
57-63-6

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
-

>  <BOILING_POINT_DEGC_TEST_PRED>
383.097

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
-

>  <DENSITY_G/CM^3_TEST_PRED>
1.156

>  <DEVTOX_TEST_PRED>
1

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.41E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
203.389

>  <MELTING_POINT_DEGC_TEST_PRED>
181.314

>  <AMES_MUTAGENICITY_TEST_PRED>
0

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00797995

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
46.83

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
144.184

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
6.03E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
1.27E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
1.26E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.83E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
183.855

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
97.7868

>  <BOILING_POINT_DEGC_OPERA_PRED>
390.395

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
9.44E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
0.622234

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.19849

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
515331

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.6691

>  <MELTING_POINT_DEGC_OPERA_PRED>
183.064

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.38E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.94E-05

$$$$
Bisphenol A
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 17 18 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 6.4952 -3.0 0.0 0
M  V30 2 C 5.1961 -2.25 0.0 0
M  V30 3 C 5.1961 -0.75 0.0 0
M  V30 4 C 3.8971 -3.0 0.0 0
M  V30 5 C 3.8971 0.0 0.0 0
M  V30 6 C 2.598 -2.25 0.0 0
M  V30 7 C 2.598 -0.75 0.0 0
M  V30 8 C 1.299 0.0 0.0 0
M  V30 9 C 0.0 -0.75 0.0 0
M  V30 10 C 2.049 1.299 0.0 0
M  V30 11 C 0.549 1.299 0.0 0
M  V30 12 C -1.299 0.0 0.0 0
M  V30 13 C 0.0 -2.25 0.0 0
M  V30 14 C -2.598 -0.75 0.0 0
M  V30 15 C -1.299 -3.0 0.0 0
M  V30 16 C -2.598 -2.25 0.0 0
M  V30 17 O -3.8971 -3.0 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 2 9 12
M  V30 12 1 9 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 2 14 16
M  V30 16 1 16 17
M  V30 17 1 6 7
M  V30 18 1 15 16
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
364

>  <NAME>
Bisphenol A

>  <Molecular Formula>
C15H16O2

>  <Monoisotopic Mass>
228.11503

>  <SMILES>
CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

>  <InChI>
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

>  <InChIKey>
IISBACLAFKSPIT-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Diphenylmethanes

>  <Parent Level 1>
Bisphenols

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
2.8655

>  <cLogS>
-2.297

>  <Druglikeness>
-3.2442

>  <NP-class probability>
0.71

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

>  <MS_READY_InChI>
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

>  <QSAR_READY_SMILES>
CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

>  <DTXSID>
DTXSID7020182

>  <DTXCID>
DTXCID30182

>  <CASRN>
80-05-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
5.50E-05

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
117.22

>  <BOILING_POINT_DEGC_TEST_PRED>
359.933

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
6.92E-06

>  <DENSITY_G/CM^3_TEST_PRED>
1.195

>  <DEVTOX_TEST_PRED>
0.711

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
1.42E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
188.141

>  <MELTING_POINT_DEGC_TEST_PRED>
124.909

>  <AMES_MUTAGENICITY_TEST_PRED>
0.086

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0179887

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
-

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
150.389

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
2.32E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
9.66051

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.59E-06

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.00124451

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.64E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
43.6523

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
15.145

>  <BOILING_POINT_DEGC_OPERA_PRED>
343.191

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.25E-07

>  <OPERA_KM_DAYS_OPERA_PRED>
1.85933

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.38031

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
1436.23

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.32044

>  <MELTING_POINT_DEGC_OPERA_PRED>
152.696

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
6.78E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000745153

$$$$
4-tert-Octylphenol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 15 15 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 7.7942 2.25 0.0 0
M  V30 2 C 6.4952 1.5 0.0 0
M  V30 3 C 5.1961 2.25 0.0 0
M  V30 4 C 6.4952 0.0 0.0 0
M  V30 5 C 3.8971 1.5 0.0 0
M  V30 6 C 5.1961 -0.75 0.0 0
M  V30 7 C 3.8971 0.0 0.0 0
M  V30 8 C 2.598 -0.75 0.0 0
M  V30 9 C 1.299 0.0 0.0 0
M  V30 10 C 1.848 -2.049 0.0 0
M  V30 11 C 3.348 -2.049 0.0 0
M  V30 12 C 0.0 -0.75 0.0 0
M  V30 13 C 0.75 -2.049 0.0 0
M  V30 14 C -1.299 -1.5 0.0 0
M  V30 15 C -0.75 0.549 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 7 8
M  V30 8 1 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 12 13
M  V30 13 1 12 14
M  V30 14 1 12 15
M  V30 15 1 6 7
M  V30 END BOND
M  V30 END CTAB
M  END
>  <Order (spectra)>
365

>  <NAME>
4-tert-Octylphenol

>  <Molecular Formula>
C14H22O

>  <Monoisotopic Mass>
206.167065

>  <SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1

>  <InChI>
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

>  <InChIKey>
ISAVYTVYFVQUDY-UHFFFAOYSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Benzenoids

>  <Class>
Benzene and substituted derivatives

>  <Subclass>
Phenylpropanes

>  <Parent Level 1>
Phenylpropanes

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.5887

>  <cLogS>
-3.357

>  <Druglikeness>
-5.8012

>  <NP-class probability>
0.94

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1

>  <MS_READY_InChI>
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

>  <QSAR_READY_SMILES>
CC(C)(C)CC(C)(C)C1=CC=C(O)C=C1

>  <QSAR_READY_InChI>
InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3

>  <DTXSID>
DTXSID9022360

>  <DTXCID>
DTXCID602360

>  <CASRN>
140-66-9

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
9.68E-07

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
139.637

>  <BOILING_POINT_DEGC_TEST_PRED>
293.064

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
8.83E-06

>  <DENSITY_G/CM^3_TEST_PRED>
0.996

>  <DEVTOX_TEST_PRED>
0.75

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
2.21E-05

>  <FLASH_POINT_DEGC_TEST_PRED>
145.335

>  <MELTING_POINT_DEGC_TEST_PRED>
78.787

>  <AMES_MUTAGENICITY_TEST_PRED>
0.049

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00701455

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
35.533

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
118.715

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
4.48E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
9.90832

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
0.00156315

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000132434

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.67E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
289.068

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
4.08303

>  <BOILING_POINT_DEGC_OPERA_PRED>
263.348

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
7.90E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
0.910833

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
8.68572

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
2453.64

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
4.86708

>  <MELTING_POINT_DEGC_OPERA_PRED>
84.2258

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
0.000486421

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
8.75E-05

$$$$
Estrone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.299 0.0 0.0 0
M  V30 2 C 0.0 -0.75 0.0 0
M  V30 3 C -1.3703 -0.1398 0.0 0 CFG=2
M  V30 4 C -0.1567 -2.2417 0.0 0
M  V30 5 C -2.374 -1.2546 0.0 0 CFG=1
M  V30 6 C -1.8338 1.2866 0.0 0
M  V30 7 C -0.2556 0.8638 0.0 0
M  V30 8 C -1.624 -2.5536 0.0 0
M  V30 9 C -3.8412 -0.9427 0.0 0 CFG=1
M  V30 10 C -3.301 1.5985 0.0 0
M  V30 11 C -4.3047 0.4838 0.0 0 CFG=2
M  V30 12 C -4.8449 -2.0574 0.0 0
M  V30 13 C -5.7719 0.7957 0.0 0
M  V30 14 C -6.3121 -1.7455 0.0 0
M  V30 15 C -6.7756 -0.319 0.0 0
M  V30 16 C -6.2355 2.2222 0.0 0
M  V30 17 C -8.2428 -0.0071 0.0 0
M  V30 18 C -7.7027 2.5341 0.0 0
M  V30 19 C -8.7064 1.4194 0.0 0
M  V30 20 O -10.1736 1.7313 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 3 2
M  V30 3 1 2 4
M  V30 4 1 5 3
M  V30 5 1 3 6
M  V30 6 1 3 7 CFG=1
M  V30 7 1 4 8
M  V30 8 1 9 5
M  V30 9 1 6 10
M  V30 10 1 11 9
M  V30 11 1 9 12 CFG=3
M  V30 12 1 11 13
M  V30 13 1 12 14
M  V30 14 2 13 15
M  V30 15 1 13 16
M  V30 16 1 15 17
M  V30 17 2 16 18
M  V30 18 2 17 19
M  V30 19 1 19 20
M  V30 20 1 5 8 CFG=1
M  V30 21 1 11 10 CFG=1
M  V30 22 1 14 15
M  V30 23 1 18 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 3 5 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
366

>  <NAME>
Estrone

>  <Molecular Formula>
C18H22O2

>  <Monoisotopic Mass>
270.16198

>  <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

>  <InChI>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15+,16+,18-/m0/s1

>  <InChIKey>
DNXHEGUUPJUMQT-CBZIJGRNSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Estrane steroids

>  <Parent Level 1>
Estrogens and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.0203

>  <cLogS>
-4.071

>  <Druglikeness>
-0.41823

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2=O

>  <MS_READY_InChI>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3

>  <QSAR_READY_SMILES>
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2=O

>  <QSAR_READY_InChI>
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3

>  <DTXSID>
DTXSID4022367

>  <DTXCID>
DTXCID402367

>  <CASRN>
53-16-7

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
1.24E-06

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
168.655

>  <BOILING_POINT_DEGC_TEST_PRED>
370.894

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.33E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.148

>  <DEVTOX_TEST_PRED>
0.904

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.97E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
198.298

>  <MELTING_POINT_DEGC_TEST_PRED>
193.352

>  <AMES_MUTAGENICITY_TEST_PRED>
0.258

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00345939

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
44.675

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
129.746

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
7.19E-06

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.28E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.01E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
2.71E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
65.8211

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
95.167

>  <BOILING_POINT_DEGC_OPERA_PRED>
336.617

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.05E-09

>  <OPERA_KM_DAYS_OPERA_PRED>
2.11488

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.9598

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
361153

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.13238

>  <MELTING_POINT_DEGC_OPERA_PRED>
260.067

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.09E-09

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
0.000026559

$$$$
17-beta-Estradiol
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 20 23 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.4931 5.9671 0.0 0
M  V30 2 C 1.3886 4.9726 0.0 0
M  V30 3 C 2.1976 4.3848 0.0 0
M  V30 4 C 0.4751 4.5658 0.0 0
M  V30 5 C 2.0931 3.3903 0.0 0
M  V30 6 C 0.3705 3.5713 0.0 0
M  V30 7 C 1.1796 2.9835 0.0 0
M  V30 8 C 2.9021 2.8025 0.0 0
M  V30 9 C 1.075 1.989 0.0 0 CFG=2
M  V30 10 C 2.7976 1.8079 0.0 0
M  V30 11 C 1.884 1.4012 0.0 0
M  V30 12 C 0.1615 1.5823 0.0 0
M  V30 13 C 1.7795 0.4067 0.0 0 CFG=1
M  V30 14 C 0.057 0.5877 0.0 0
M  V30 15 C 0.866 0.0 0.0 0 CFG=2
M  V30 16 C 2.4487 -0.3364 0.0 0
M  V30 17 C 0.9705 -0.9945 0.0 0 CFG=2
M  V30 18 C 0.0 -0.5 0.0 0
M  V30 19 C 1.9487 -1.2024 0.0 0
M  V30 20 O 0.2274 -1.6636 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 2 3
M  V30 3 1 2 4
M  V30 4 1 3 5
M  V30 5 2 4 6
M  V30 6 2 5 7
M  V30 7 1 5 8
M  V30 8 1 9 7
M  V30 9 1 8 10
M  V30 10 1 9 11
M  V30 11 1 9 12 CFG=3
M  V30 12 1 13 11
M  V30 13 1 12 14
M  V30 14 1 15 13
M  V30 15 1 13 16 CFG=3
M  V30 16 1 17 15
M  V30 17 1 15 18 CFG=3
M  V30 18 1 16 19
M  V30 19 1 17 20 CFG=3
M  V30 20 1 6 7
M  V30 21 1 10 11
M  V30 22 1 14 15
M  V30 23 1 17 19
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(4 9 13 15 17)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
367

>  <NAME>
17-beta-Estradiol

>  <Molecular Formula>
C18H24O2

>  <Monoisotopic Mass>
272.17763

>  <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]

>  <InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15?,16+,17-,18+/m1/s1

>  <InChIKey>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Estrane steroids

>  <Parent Level 1>
Estrogens and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.8766

>  <cLogS>
-4.02

>  <Druglikeness>
0.10838

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2O

>  <MS_READY_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3

>  <QSAR_READY_SMILES>
CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2O

>  <QSAR_READY_InChI>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3

>  <DTXSID>
DTXSID0020573

>  <DTXCID>
DTXCID80573

>  <CASRN>
50-28-2

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
160.694

>  <BOILING_POINT_DEGC_TEST_PRED>
378.806

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
1.16E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.158

>  <DEVTOX_TEST_PRED>
0.889

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
3.44E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
201.082

>  <MELTING_POINT_DEGC_TEST_PRED>
179.618

>  <AMES_MUTAGENICITY_TEST_PRED>
0.33

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00579429

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
44.443

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
137.714

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
1.02E-05

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.03E-08

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
4.70E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.66E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
40.8171

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
97.1681

>  <BOILING_POINT_DEGC_OPERA_PRED>
372.628

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
3.75E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
1.48967

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.15263

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
348684

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.90868

>  <MELTING_POINT_DEGC_OPERA_PRED>
199.93

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
3.42E-10

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
1.34E-05

$$$$
Progesterone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 23 26 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 12.7717 1.7313 0.0 0
M  V30 2 C 11.3045 1.4194 0.0 0
M  V30 3 C 10.8409 -0.0071 0.0 0
M  V30 4 C 10.3008 2.5341 0.0 0
M  V30 5 C 9.3737 -0.319 0.0 0
M  V30 6 C 8.8335 2.2222 0.0 0
M  V30 7 C 8.37 0.7957 0.0 0
M  V30 8 C 8.9102 -1.7455 0.0 0
M  V30 9 C 6.9028 0.4838 0.0 0 CFG=2
M  V30 10 C 7.3663 1.9104 0.0 0
M  V30 11 C 7.443 -2.0574 0.0 0
M  V30 12 C 6.4393 -0.9427 0.0 0 CFG=1
M  V30 13 C 5.8991 1.5985 0.0 0
M  V30 14 C 4.972 -1.2546 0.0 0 CFG=1
M  V30 15 C 4.4319 1.2866 0.0 0
M  V30 16 C 3.9683 -0.1398 0.0 0 CFG=2
M  V30 17 C 4.222 -2.5536 0.0 0
M  V30 18 C 2.598 -0.75 0.0 0 CFG=2
M  V30 19 C 2.8536 0.8638 0.0 0
M  V30 20 C 2.7548 -2.2417 0.0 0
M  V30 21 C 1.299 0.0 0.0 0
M  V30 22 O 1.299 1.5 0.0 0
M  V30 23 C 0.0 -0.75 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 9 7
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 12 9
M  V30 12 1 9 13 CFG=3
M  V30 13 1 14 12
M  V30 14 1 13 15
M  V30 15 1 16 14
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 16 19 CFG=3
M  V30 19 1 17 20
M  V30 20 1 18 21 CFG=3
M  V30 21 2 21 22
M  V30 22 1 21 23
M  V30 23 1 6 7
M  V30 24 1 12 11 CFG=1
M  V30 25 1 15 16
M  V30 26 1 18 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(5 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
368

>  <NAME>
Progesterone

>  <Molecular Formula>
C21H30O2

>  <Monoisotopic Mass>
314.22458

>  <SMILES>
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

>  <InChI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18+,19+,20?,21-/m1/s1

>  <InChIKey>
RJKFOVLPORLFTN-LEKSSAKUSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Pregnane steroids

>  <Parent Level 1>
Gluco/mineralocorticoids, progestogins and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
4.019

>  <cLogS>
-4.542

>  <Druglikeness>
0.77149

>  <NP-class probability>
1

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

>  <MS_READY_InChI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3

>  <QSAR_READY_SMILES>
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

>  <QSAR_READY_InChI>
InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3

>  <DTXSID>
DTXSID3022370

>  <DTXCID>
DTXCID902370

>  <CASRN>
57-83-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
100.693

>  <BOILING_POINT_DEGC_TEST_PRED>
365.363

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.15E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.078

>  <DEVTOX_TEST_PRED>
0.941

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
5.50E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
195.178

>  <MELTING_POINT_DEGC_TEST_PRED>
152.508

>  <AMES_MUTAGENICITY_TEST_PRED>
-

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.00660693

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
43.316

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
3.35E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
2.50E-05

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
1.03E-10

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
51.5128

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
97.4949

>  <BOILING_POINT_DEGC_OPERA_PRED>
326.139

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
1.30E-06

>  <OPERA_KM_DAYS_OPERA_PRED>
54.4184

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
9.87339

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
562836

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.87106

>  <MELTING_POINT_DEGC_OPERA_PRED>
121.401

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
7.04E-08

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
3.42E-05

$$$$
Testosterone
Actelion Java MolfileCreator 2.0

  0  0  0  0  0  0              0 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 21 24 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 1.4931 5.9671 0.0 0
M  V30 2 C 1.3886 4.9726 0.0 0
M  V30 3 C 2.1976 4.3848 0.0 0
M  V30 4 C 0.4751 4.5658 0.0 0
M  V30 5 C 2.0931 3.3903 0.0 0
M  V30 6 C 0.3705 3.5713 0.0 0
M  V30 7 C 1.1796 2.9835 0.0 0 CFG=2
M  V30 8 C 2.9021 2.8025 0.0 0
M  V30 9 C 1.075 1.989 0.0 0 CFG=2
M  V30 10 C 0.266 2.5768 0.0 0
M  V30 11 C 2.7976 1.8079 0.0 0
M  V30 12 C 1.884 1.4012 0.0 0 CFG=1
M  V30 13 C 0.1615 1.5823 0.0 0
M  V30 14 C 1.7795 0.4067 0.0 0 CFG=1
M  V30 15 C 0.057 0.5877 0.0 0
M  V30 16 C 0.866 0.0 0.0 0 CFG=2
M  V30 17 C 2.4487 -0.3364 0.0 0
M  V30 18 C 0.9705 -0.9945 0.0 0 CFG=2
M  V30 19 C 0.0 -0.5 0.0 0
M  V30 20 C 1.9487 -1.2024 0.0 0
M  V30 21 O 0.2274 -1.6636 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 2 3
M  V30 3 1 2 4
M  V30 4 2 3 5
M  V30 5 1 4 6
M  V30 6 1 7 5
M  V30 7 1 5 8
M  V30 8 1 9 7
M  V30 9 1 7 10 CFG=3
M  V30 10 1 8 11
M  V30 11 1 12 9
M  V30 12 1 9 13 CFG=3
M  V30 13 1 14 12
M  V30 14 1 13 15
M  V30 15 1 16 14
M  V30 16 1 14 17 CFG=3
M  V30 17 1 18 16
M  V30 18 1 16 19 CFG=3
M  V30 19 1 17 20
M  V30 20 1 18 21 CFG=3
M  V30 21 1 6 7
M  V30 22 1 12 11 CFG=1
M  V30 23 1 15 16
M  V30 24 1 18 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(6 7 9 12 14 16 18)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
>  <Order (spectra)>
369

>  <NAME>
Testosterone

>  <Molecular Formula>
C19H28O2

>  <Monoisotopic Mass>
288.20893

>  <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O

>  <InChI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15+,16+,17-,18+,19+/m1/s1

>  <InChIKey>
MUMGGOZAMZWBJJ-DYKIIFRCSA-N

>  <Kingdom>
Organic compounds

>  <Superclass>
Lipids and lipid-like molecules

>  <Class>
Steroids and steroid derivatives

>  <Subclass>
Androstane steroids

>  <Parent Level 1>
Androgens and derivatives

>  <Parent Level 2>


>  <Parent Level 3>


>  <cLogP>
3.4962

>  <cLogS>
-4.061

>  <Druglikeness>
1.56

>  <NP-class probability>
0.76

>  <SmilesFragFp 3>


>  <MS_READY_SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O

>  <MS_READY_InChI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3

>  <QSAR_READY_SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O

>  <QSAR_READY_InChI>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3

>  <DTXSID>
DTXSID8022371

>  <DTXCID>
DTXCID302371

>  <CASRN>
58-22-0

>  <EXPOCAST_MEDIAN_EXPOSURE_PREDICTION_MG/KG-BW/DAY>
-

>  <BIOCONCENTRATION_FACTOR_TEST_PRED>
80.5378

>  <BOILING_POINT_DEGC_TEST_PRED>
357.585

>  <48HR_DAPHNIA_LC50_MOL/L_TEST_PRED>
2.07E-05

>  <DENSITY_G/CM^3_TEST_PRED>
1.111

>  <DEVTOX_TEST_PRED>
1.04

>  <96HR_FATHEAD_MINNOW_MOL/L_TEST_PRED>
4.29E-06

>  <FLASH_POINT_DEGC_TEST_PRED>
192.036

>  <MELTING_POINT_DEGC_TEST_PRED>
149.177

>  <AMES_MUTAGENICITY_TEST_PRED>
-0.018

>  <ORAL_RAT_LD50_MOL/KG_TEST_PRED>
0.0135207

>  <SURFACE_TENSION_DYN/CM_TEST_PRED>
43.766

>  <THERMAL_CONDUCTIVITY_MW/(M*K)_TEST_PRED>
-

>  <TETRAHYMENA_PYRIFORMIS_IGC50_MOL/L_TEST_PRED>
-

>  <VISCOSITY_CP_CP_TEST_PRED>
-

>  <VAPOR_PRESSURE_MMHG_TEST_PRED>
2.45E-07

>  <WATER_SOLUBILITY_MOL/L_TEST_PRED>
0.000130317

>  <ATMOSPHERIC_HYDROXYLATION_RATE_(AOH)_CM3/MOLECULE*SEC_OPERA_PRED>
3.99E-11

>  <BIOCONCENTRATION_FACTOR_OPERA_PRED>
55.074

>  <BIODEGRADATION_HALF_LIFE_DAYS_DAYS_OPERA_PRED>
97.3688

>  <BOILING_POINT_DEGC_OPERA_PRED>
295.438

>  <HENRYS_LAW_ATM-M3/MOLE_OPERA_PRED>
7.05E-08

>  <OPERA_KM_DAYS_OPERA_PRED>
3.30417

>  <OCTANOL_AIR_PARTITION_COEFF_LOGKOA_OPERA_PRED>
10.9935

>  <SOIL_ADSORPTION_COEFFICIENT_KOC_L/KG_OPERA_PRED>
142142

>  <OCTANOL_WATER_PARTITION_LOGP_OPERA_PRED>
3.31807

>  <MELTING_POINT_DEGC_OPERA_PRED>
154.925

>  <VAPOR_PRESSURE_MMHG_OPERA_PRED>
1.61E-07

>  <WATER_SOLUBILITY_MOL/L_OPERA_PRED>
9.12E-05

$$$$
