Mrv0541 02241204262D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 Cl  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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   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   -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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0486

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H5Cl5/c13-8-3-1-2-6(12(8)17)7-4-10(15)11(16)5-9(7)14/h1-5H

> <INCHI_KEY>
JTUSORDQZVOEAZ-UHFFFAOYSA-N

> <FORMULA>
C12H5Cl5

> <MOLECULAR_WEIGHT>
326.433

> <EXACT_MASS>
323.883388695

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
28.718499758942613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-trichloro-5-(2,3-dichlorophenyl)benzene

> <ALOGPS_LOGP>
6.77

> <JCHEM_LOGP>
6.640694559666667

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
75.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.85e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-trichloro-5-(2,3-dichlorophenyl)benzene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0486

> <NAME>
2,2',3,4',5'-Pentachlorobiphenyl

> <CAS>
41464-51-1

> <SYNONYMS>
2,2',3',4,5-Pentachloro-1,1'-biphenyl; 2,2',3',4,5-Pentachlorobiphenyl; 2,2',3',4,5-Pentachlorodiphenyl; 2,2',3,4',5'-PCB; 2,2',3,4',5'-Pentachloro-1,1'-biphenyl; 2,4,5,2',3'-Pentachloro-1,1'-biphenyl; 2,4,5,2',3'-Pentachlorobiphenyl; PCB 97

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

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