Mrv1652305271900052D          

  7  7  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.0000    0.0000 C   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
    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0104

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
MVPPADPHJFYWMZ-UHFFFAOYSA-N

> <FORMULA>
C6H5Cl

> <MOLECULAR_WEIGHT>
112.557

> <EXACT_MASS>
112.007977867

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
11.062295432709258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chlorobenzene

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.5772904923333333

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
30.8628

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0104

> <NAME>
Chlorobenzene

> <CAS>
108-90-7

> <SYNONYMS>
6-Chlorobenzene-1,2,4-triol; 6-Chlorohydroxyquinol; Abluton T30; Benzene chloride; Chlorbenzene; Chlorbenzol; Chloro-Benzene; Chlorobenzen; Chlorobenzol; Clorobenzene; MCB; Mono-Chlorobenzene; Monochlorbenzene; Monochlorbenzol; Monochlorobenzene; Monoclorobenzene; PhCl; Phenyl Chloride; Tetrosin SP

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Aromatic Hydrocarbon; Solvent; Pesticide; Pollutant; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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