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Showing structure for #
Mrv0541 02241204272D 18 19 0 0 0 0 999 V2000 0.7145 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > <DATABASE_ID> EE001079 > <DATABASE_NAME> ExposomeExplorer > <SMILES> ClC1=CC(Cl)=C(Cl)C(=C1)C1=CC(Cl)=CC(Cl)=C1Cl > <INCHI_IDENTIFIER> InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H > <INCHI_KEY> AJKLKINFZLWHQE-UHFFFAOYSA-N > <FORMULA> C12H4Cl6 > <MOLECULAR_WEIGHT> 360.878 > <EXACT_MASS> 357.84441637 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_AVERAGE_POLARIZABILITY> 31.015957126360846 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1,2,5-trichloro-3-(2,3,5-trichlorophenyl)benzene > <ALOGPS_LOGP> 7.28 > <JCHEM_LOGP> 7.244739236 > <ALOGPS_LOGS> -8.21 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_POLAR_SURFACE_AREA> 0 > <JCHEM_REFRACTIVITY> 80.02299999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.23e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> 1,2,5-trichloro-3-(2,3,5-trichlorophenyl)benzene > <JCHEM_VEBER_RULE> 1 $$$$
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Structure for EE001079 (PCB-133)
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3D Structure for EE001079 (PCB-133)
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Mrv0541 02241204272D 18 19 0 0 0 0 999 V2000 0.7145 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -2.4750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 2 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 10 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > <DATABASE_ID> EE001079 > <DATABASE_NAME> ExposomeExplorer > <SMILES> ClC1=CC(Cl)=C(Cl)C(=C1)C1=CC(Cl)=CC(Cl)=C1Cl > <INCHI_IDENTIFIER> InChI=1S/C12H4Cl6/c13-5-1-7(11(17)9(15)3-5)8-2-6(14)4-10(16)12(8)18/h1-4H > <INCHI_KEY> AJKLKINFZLWHQE-UHFFFAOYSA-N > <FORMULA> C12H4Cl6 > <MOLECULAR_WEIGHT> 360.878 > <EXACT_MASS> 357.84441637 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_AVERAGE_POLARIZABILITY> 31.015957126360846 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1,2,5-trichloro-3-(2,3,5-trichlorophenyl)benzene > <ALOGPS_LOGP> 7.28 > <JCHEM_LOGP> 7.244739236 > <ALOGPS_LOGS> -8.21 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_POLAR_SURFACE_AREA> 0 > <JCHEM_REFRACTIVITY> 80.02299999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.23e-06 g/l > <JCHEM_TRADITIONAL_IUPAC> 1,2,5-trichloro-3-(2,3,5-trichlorophenyl)benzene > <JCHEM_VEBER_RULE> 1 $$$$