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>
CHEM003946

> <DATABASE_NAME>
chemdb

> <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; 1,3-Dichlorobenzene; 3-Dichlorobenzene; <i>meta</i>-Dichlorobenzene; m-phenylene dichloride; meta-dichlorobenzene; metadichlorobenzene

> <TYPES>
Metabolite; Industrial/Workplace Toxin; Synthetic Compound

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