Mrv0541 02241205582D          

 16 17  0  0  0  0            999 V2000
   -1.0607    3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607   -0.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.6776    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -0.9724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    0.6776    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3682    1.5027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0434

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
VHGHHZZTMJLTJX-UHFFFAOYSA-N

> <FORMULA>
C12H6Cl4

> <MOLECULAR_WEIGHT>
291.988

> <EXACT_MASS>
289.92236102

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.059860854073822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-3-(2-chlorophenyl)benzene

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
6.036649883333333

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
70.41340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-3-(2-chlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0434

> <NAME>
2,2',3,6-Tetrachlorobiphenyl

> <CAS>
70362-45-7

> <SYNONYMS>
1-Methyl-1-(3,5-dimethylcyclohexyl)oxy-1-silacyclopentane; 1-[(3,5-Dimethylcyclohexyl)oxy]-1-methylsilolane; 2,2',3,6-PCB; 2,2',3,6-Tetrachloro-1,1'-biphenyl; 2,2',3,6-Tetrahloro-1,1'-biphenyl; PCB 45

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

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