Mrv1652305271900152D          

 12 12  0  0  0  0            999 V2000
    1.4289    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
    1.4289    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   -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
    2.1434    1.2375    0.0000 Cl  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
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0093

> <DATABASE_NAME>
t3db

> <SMILES>
ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9

> <INCHI_KEY>
CKAPSXZOOQJIBF-UHFFFAOYSA-N

> <FORMULA>
C6Cl6

> <MOLECULAR_WEIGHT>
284.782

> <EXACT_MASS>
281.813116242

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
21.754122321437723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexachlorobenzene

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
5.5975138740000006

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
54.8868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexachlorobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0093

> <NAME>
Hexachlorobenzene

> <CAS>
118-74-1

> <SYNONYMS>
1,2,3,4,5,6-Hexachloro-Benzene; 1,2,3,4,5,6-Hexachlorobenzene; Amatin; Ceku c.b.; Co-op hexa; Esaclorobenzene; Granox; Granox NM; HCB; Hexa c.b; Hexa c.b.; Hexa CB; Hexachlorbenzol; Hexachloro-Benzene; Julen's carbon chloride; Pentachlorophenyl chloride; Perchlorobenzene; Phenyl perchloryl; S Anocide; Sanocid; Sanocide; Smut-go; Snieciotox; Voronit c

> <TYPES>
Organic Compound; Organochloride; Aromatic Hydrocarbon; Pesticide; Pollutant; Food Toxin; Metabolite; Synthetic Compound

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