Mrv0541 02241205582D          

 16 17  0  0  0  0            999 V2000
   -1.0607    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    1.0607    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -0.5893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3682   -0.5893    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    1.8857    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0432

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H6Cl4/c13-7-5-9(12(16)11(15)6-7)8-3-1-2-4-10(8)14/h1-6H

> <INCHI_KEY>
NRBNBYFPJCCKTO-UHFFFAOYSA-N

> <FORMULA>
C12H6Cl4

> <MOLECULAR_WEIGHT>
291.988

> <EXACT_MASS>
289.92236102

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.43441208258934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5-trichloro-3-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.4134

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5-trichloro-3-(2-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0432

> <NAME>
2,2',3,5-Tetrachlorobiphenyl

> <CAS>
70362-46-8

> <SYNONYMS>
2,2',3',5-Tetrachlorobiphenyl; 2,2',3,5'-Tetrachloro-1,1'-biphenyl; 2,2',3,5-PCB; 2,2',3,5-Tetrachloro-1,1'-biphenyl; 2,2'3,5'-Tetrachlorobiphenyl; PCB 43

> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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