Mrv1652310031818332D          

 18 18  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  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
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  5 11  1  1  0  0  0
  6 12  1  6  0  0  0
  1 13  1  1  0  0  0
  2 14  1  6  0  0  0
  3 15  1  1  0  0  0
  4 16  1  1  0  0  0
  5 17  1  6  0  0  0
  6 18  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D0032

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@]1(Cl)[C@]([H])(Cl)[C@@]([H])(Cl)[C@@]([H])(Cl)[C@]([H])(Cl)[C@@]1([H])Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+

> <INCHI_KEY>
JLYXXMFPNIAWKQ-GNIYUCBRSA-N

> <FORMULA>
C6H6Cl6

> <MOLECULAR_WEIGHT>
290.83

> <EXACT_MASS>
287.860066434

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
23.083626690760614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3r,4R,5S,6r)-1,2,3,4,5,6-hexachlorocyclohexane

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.345541484

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
54.081

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-hexachlorobenzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0032

> <NAME>
gamma-Hexachlorocyclohexane

> <CAS>
58-89-9

> <SYNONYMS>
(1alpha,2alpha,3beta,4alpha,5alpha,6beta)-1,2,3,4,5,6-Hexachlorocyclohexane; (1R,2c,3t,4c,5c,6t)-1,2,3,4,5,6-Hexachlorocyclohexane; 1,2,3,4,5,6-Hexachlorocyclohexane; Benzene hexachloride; g-Hexachlorocyclohexane; Gamene; gamma-1,2,3,4,5,6-Hexachlorocyclohexane; gamma-Benzene hexachloride; gamma-BHC; gamma-HCH; gamma-Hexachlorocyclohexane; gamma-Hexachlorzyklohexan; gamma-Lindane; Gammallin; Gammaxene; Kwell; Lindan; Scabene; γ-Hexachlorocyclohexane; γ-hexachlorocyclohexane; γ-Hexachlorzyklohexan; γ-lindane

> <TYPES>
Organic Compound; Organochloride; Pesticide; Insecticide; Pollutant; Drug; Synthetic Compound; Antiscabies Agent

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