Mrv0541 02241204282D
18 19 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 -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 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -5.3625 0.0000 Cl 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 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -5.3625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -3.7125 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
5 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 1 0 0 0 0
15 17 2 0 0 0 0
9 17 1 0 0 0 0
17 18 1 0 0 0 0
M END
> <DATABASE_ID>
T3D0545
> <DATABASE_NAME>
t3db
> <SMILES>
ClC1=CC=C(C=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1Cl
> <INCHI_IDENTIFIER>
InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H
> <INCHI_KEY>
LCXMEXLGMKFLQO-UHFFFAOYSA-N
> <FORMULA>
C12H4Cl6
> <MOLECULAR_WEIGHT>
360.878
> <EXACT_MASS>
357.84441637
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
31.278517862190974
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene
> <ALOGPS_LOGP>
7.26
> <JCHEM_LOGP>
7.244739236
> <ALOGPS_LOGS>
-8.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_POLAR_SURFACE_AREA>
0
> <JCHEM_REFRACTIVITY>
80.02299999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.69e-06 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene
> <JCHEM_VEBER_RULE>
1
> <T3DB_ID>
T3D0545
> <NAME>
2,3,3',4,4',5-Hexachlorobiphenyl
> <CAS>
38380-08-4
> <SYNONYMS>
2,3,3',4,4',5-Hexachloro-1,1'-biphenyl; 2,3,3',4,4',5-PCB; 2,3,4,5,3',4'-Hexachloro-1,1'-biphenyl; 2,3,4,5,3',4'-Hexachlorobiphenyl; 3,4,2',3',4',5'-Hexachloro-1,1'-biphenyl; 3,4,2',3',4',5'-Hexachlorobiphenyl; PCB 156
> <TYPES>
Organic Compound; Organochloride; Coolant; Plasticizer; Polychlorinated Biphenyl; Aromatic Hydrocarbon; Pollutant; Industrial/Workplace Toxin; Synthetic Compound
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