Mrv0541 09031417302D          

 12 12  0  0  1  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  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    1.2374    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    1.2374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2374    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  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  1  0  0  0
  4 10  1  1  0  0  0
  5 11  1  6  0  0  0
  6 12  1  6  0  0  0
M  END
> <DATABASE_ID>
T3D0115

> <DATABASE_NAME>
t3db

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

> <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+/m1/s1

> <INCHI_KEY>
JLYXXMFPNIAWKQ-SHFUYGGZSA-N

> <FORMULA>
C6H6Cl6

> <MOLECULAR_WEIGHT>
290.83

> <EXACT_MASS>
287.860066434

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
23.255574076250575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0115

> <NAME>
alpha-Hexachlorocyclohexane

> <CAS>
319-84-6

> <SYNONYMS>
(1R,2R,3R,4R,5S,6S)-1,2,3,4,5,6-hexachlorocyclohexane; 1alpha,2alpha,3beta,4alpha,5beta,6beta-Hexachlorocyclohexane; a-1,2,3,4,5,6-Hexachlorcyclohexane; a-1,2,3,4,5,6-Hexachlorocyclohexane; a-benzene hexachloride; a-hexachloran; a-hexachlorane; a-hexachlorcyclohexane; a-Hexachlorocyclohexane; a-hexachlorocyclohexane; alpha-1,2,3,4,5,6-Hexachlorocyclohexane; Alpha-benzene hexachloride; Alpha-benzenehexachloride; alpha-HCH; Alpha-hexachloran; Alpha-hexachlorane; Alpha-hexachlorocyclohexane; Alpha-hexachlorocyclohexanes; Alpha-lindane; Am eisenatod; Ameisenatod; Ameisentod; Aparasin; Aphtiria; Aphtitria; Aplidal; Arbitex; Arcotal S; Benhexachlor; Benhexol; Benzanex; Benzene hexachloride; Benzene hexachloride, all isomers; Benzene hexachloride-a-isomer; Benzene hexachloride-alpha-isomer; Benzene hexachloride-gamma isomer; Benzene hexachloride-gamma-isomer; Benzene-1,2,3,4,5,6-hexachloride ((Ambiguous); Benzene-cis-hexachloride; Benzene-trans-hexachloride; Benzenehexachloride, mixed isomers; Benzenehexachloride-alpha-isomer; Benzex; beta-1,2,3,4,5,6-Hexachlorocyclohexane; Beta-benzene hexachloride; Beta-hexac hlorocyclohexane; Beta-hexachloran; Beta-hexachlorobenzene; Beta-hexachlorocyclohexane; Beta-hexachlorocyclohexanes; Beta-isomer; Beta-lindane; Bexol; Celanex; Chloresene; Codechine; Cyclohexane, 1,2,3,4,5,6-hexachloro-, a-isomer; Delitex; delta-1,2,3,4,5,6-Hexachlorocyclohexane; Delta-benzene hexachloride; Delta-benzenehexachloride; Delta-hexachlorocyclohexane; Delta-lindane; Detmol extract; Devoran; Entomoxan; Epsilon HCH; Epsilon-benzenehexachloride; Epsilon-HCH; Epsilon-hexachlorocyclohexane; Eso derm; Esoderm; Exagama; Forlin; Forst-nexen; Gallogama; Gamacarbatox; Gamaphex; Gamene; Gamiso; Gamma benzene hexachloride; Gamma hexachlor; Gamma hexachlorocyclohexane; gamma-1,2,3,4,5,6-Hexachlorocyclohexane; Gamma-benzene hexachloride; Gamma-benzenehexachloride; Gamma-benzohexachloride; Gamma-hexachlorane; Gamma-hexachlorobenzene; Gamma-hexachlorocyclohexane; Gamma-linda ne; Gamma-lindane; Gammahexa; Gammahexane; Gammalin; Gammaterr; Gammex; Gammexane; Gammopaz; Gamtox; Geobilan; Gexane; Gyben; Heclotox; Hecoltox; Hexablanc; Hexachlor; Hexachloran; Hexachlorane; Hexachloride, benzene; Hexachloride, gamma-benzene; Hexachlorocyclohexane; Hexachlorocyclohexane, gamma isomer; Hexachlorocyclohexane, gamma-isomer; Hexachlorocyclohexane-alpha; Hexachlorocyclohexane-beta; Hexachlorocyclohexanes; Hexachlorzyklohexan; Hexamul; Hexapoudre; Hexatox; Hexaverm; Hexcidum; Hexicide; Hexyclan; Hilbeec h; Hilbeech; Hortex; Inexit; Insecticide, BHC; Isatox; Isot ox; Isotox; Jacutin; Kokotine; Kwell; Kwell-r; Lasochron; Lendine; Lentox; Lidenal; Lindafor; Lindagam; Lindagrain; Lindagranox; Lindalo; Lindam ul; Lindamul; Lindaterra; Lindatox; Lindex; Lindosep; Lintox; Linvur; Lorexane; Mglawik l; Mszycol; Neo-scabicidol; Nexen FB; Nexen-FB; Nexi t-stark; Nexit; Nexit-stark; Nexol-e; Nicochloran; Novigam; Novigan; Omnitox; Ovadziak; Owadziak; Pedraczak; Pflanzol; PMS lindane; PMS-lindane; Scabecid; Scabene; Scabisan; Silvanol; Tetocid; Viton; α-Hexachlorocyclohexane

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Synthetic Compound

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