Mrv1572004191602422D          

 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
    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
    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
    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
    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
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  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  2  0  0  0  0
 12  6  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009486

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11

> <INCHI_KEY>
UGNWTBMOAKPKBL-UHFFFAOYSA-N

> <FORMULA>
C6Cl4O2

> <MOLECULAR_WEIGHT>
245.86

> <EXACT_MASS>
243.86524

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
18.380269727340014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrachlorocyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.5799230779999998

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
50.194

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloranil

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrachloro-

> <CAS>
118-75-2

> <SYNONYMS>
2,3,5,6-Tetrachloro-1,4-benzoquinone; Chloranil; tetrachloro-p-benzoquinone; tetrachlorocyclohexa-2,5-diene-1,4-dione

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