Mrv0541 02241204182D          

 11 11  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0165

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C5Cl6/c6-1-2(7)4(9)5(10,11)3(1)8

> <INCHI_KEY>
VUNCWTMEJYMOOR-UHFFFAOYSA-N

> <FORMULA>
C5Cl6

> <MOLECULAR_WEIGHT>
272.772

> <EXACT_MASS>
269.813116242

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.233573886099812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexachlorocyclopenta-1,3-diene

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
3.568980819666667

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
54.007000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexachlorocyclopentadiene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0165

> <NAME>
Hexachlorocyclopentadiene

> <CAS>
77-47-4

> <SYNONYMS>
1,2,3,4,5,5-Hexachloro-1,3-cyclopentadiene; 1,2,3,4,5,5-Hexachloro-cyclopenta-1,3-diene; 1,2,3,4,5,5-Hexachlorocyclopenta-1,3-diene; 1,2,3,4,5,5-Hexachlorocyclopentadiene; Graphlox; Hexachloro-1,3-cyclopentadiene; Perchloro-1,3-cyclopentadiene; Perchlorocyclopentadiene

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Organochloride; Pesticide; Pollutant; Food Toxin; Industrial/Workplace Toxin; Synthetic Compound

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