Mrv0541 02241204152D          

 10  9  0  0  0  0            999 V2000
    2.4750    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  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
   -0.4125   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0022

> <DATABASE_NAME>
t3db

> <SMILES>
ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C4Cl6/c5-1(3(7)8)2(6)4(9)10

> <INCHI_KEY>
RWNKSTSCBHKHTB-UHFFFAOYSA-N

> <FORMULA>
C4Cl6

> <MOLECULAR_WEIGHT>
260.761

> <EXACT_MASS>
257.813116242

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
18.92604644052353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexachlorobuta-1,3-diene

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
3.616207560666666

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.52600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexachlorobutadiene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0022

> <NAME>
Hexachlorobutadiene

> <CAS>
87-68-3

> <SYNONYMS>
1,1,2,3,4, 4-Hexachloro-1,3-butadiene; 1,1,2,3,4,4-hexachloro-1,3-Butadiene; 1,1,2,3,4,4-Hexachloro-buta-1,3-diene; 1,1,2,3,4,4-hexachlorobuta-1,3-diene; 1,3-Hexachlorobutadiene; Dolen-pur; HCB; HCBD; Hexachlorbutadiene; Hexachloro-1,3-Butadiene; Hexachloro-Butadiene; Hexachlorobuta-1,3-diene; Hexachlorobutadiene-(1,3); Hexachlorobutadiene13; Perchloro-1,3-butadiene; Perchlorobutadiene

> <TYPES>
Organic Compound; Organochloride; Solvent; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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