Mrv1652303202019022D 8 8 0 0 0 0 999 V2000 2.1434 -0.4125 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 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 0.7145 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 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 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 2 8 1 0 0 0 0 M END > <DATABASE_ID> T3D4992 > <DATABASE_NAME> t3db > <SMILES> ClC1=CC(Cl)=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H > <INCHI_KEY> ZPQOPVIELGIULI-UHFFFAOYSA-N > <FORMULA> C6H4Cl2 > <MOLECULAR_WEIGHT> 147.002 > <EXACT_MASS> 145.969005542 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_ATOM_COUNT> 12 > <JCHEM_AVERAGE_POLARIZABILITY> 13.280045858927256 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 1,3-dichlorobenzene > <ALOGPS_LOGP> 3.45 > <JCHEM_LOGP> 3.181335168666666 > <ALOGPS_LOGS> -3.06 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_POLAR_SURFACE_AREA> 0.0 > <JCHEM_REFRACTIVITY> 35.6676 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.28e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-dichlorobenzene > <JCHEM_VEBER_RULE> 1 > <T3DB_ID> T3D4992 > <NAME> m-Dichlorobenzene > <CAS> 541-73-1 > <SYNONYMS> 1,3-dichlorobenzene; m-phenylene dichloride; meta-dichlorobenzene; metadichlorobenzene > <TYPES> Metabolite; Industrial/Workplace Toxin; Synthetic Compound $$$$