Mrv1652311211611452D          

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   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -7.8375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6 20  1  0  0  0  0
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  2 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM047897

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC=C(C=C1Cl)C1=CC(=C(Cl)C=C1Cl)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H8Cl6/c19-13-3-1-9(5-17(13)23)11-7-12(16(22)8-15(11)21)10-2-4-14(20)18(24)6-10/h1-8H

> <INCHI_KEY>
ANHIXBBZRHFEKU-UHFFFAOYSA-N

> <FORMULA>
C18H8Cl6

> <MOLECULAR_WEIGHT>
436.96

> <EXACT_MASS>
433.8757165

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
40.94234947729517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3',4,4'-tetrachloro-5-(3,4-dichlorophenyl)-1,1'-biphenyl

> <ALOGPS_LOGP>
8.54

> <JCHEM_LOGP>
8.891964598

> <ALOGPS_LOGS>
-9.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
105.1592

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3',4,4'-tetrachloro-5-(3,4-dichlorophenyl)-1,1'-biphenyl

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,3',4,4'-tetrachloro-5-(3,4-dichlorophenyl)-1,1'-biphenyl

$$$$