Mrv1718001241811002D          

  8  8  0  0  0  0            999 V2000
   -1.0717   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  7  3  1  0  0  0  0
  4  3  2  0  0  0  0
  2  4  1  0  0  0  0
  8  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13963

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H

> <INCHI_KEY>
RFFLAFLAYFXFSW-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2

> <MOLECULAR_WEIGHT>
147.002

> <EXACT_MASS>
145.969005542

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.143467804157206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dichlorobenzene

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.181335168666666

> <ALOGPS_LOGS>
-3.05

> <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>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
o-dichlorobenzene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13963

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-dichlorobenzene

> <SYNONYMS>
2-Dichlorobenzene; o-dichlorbenzene; o-Dichlorbenzol; o-Dichlorobenzene; ODB; ODCB; ortho-Dichlorobenzene; Orthodichlorobenzene; orthodichlorobenzol

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