Mrv1909 02272004112D          

  9  9  0  0  0  0            999 V2000
    1.4289   -1.2374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.2374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  6  1  0  0  0  0
  1  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03836

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H

> <INCHI_KEY>
XKEFYDZQGKAQCN-UHFFFAOYSA-N

> <FORMULA>
C6H3Cl3

> <MOLECULAR_WEIGHT>
181.447

> <EXACT_MASS>
179.930033217

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.539071882728724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5-trichlorobenzene

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
3.7853798449999996

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
40.47239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methionine sulfone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03836

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03027

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3,5-trichlorobenzene

> <SYNONYMS>
1,3,5-trichloro-benzene; s-trichlorobenzene; sym-trichlorobenzene

$$$$