Mrv1652305271900062D          

 19 20  0  0  0  0            999 V2000
    0.0000    2.4750    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
    0.0000    0.0000    0.0000 C   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
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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    0.0000    0.0000 C   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    0.1105    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414    1.5395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0012

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H

> <INCHI_KEY>
YVGGHNCTFXOJCH-UHFFFAOYSA-N

> <FORMULA>
C14H9Cl5

> <MOLECULAR_WEIGHT>
354.486

> <EXACT_MASS>
351.914688823

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
32.28078308705396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
6.4575023993333325

> <ALOGPS_LOGS>
-8.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
85.31569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
detox

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0012

> <NAME>
Clofenotane

> <CAS>
50-29-3

> <SYNONYMS>
1,1'-(2,2,2-Trichloroethane-1,1-diyl)bis(4-chlorobenzene); 1,1'-(2,2,2-Trichloroethylidene)bis(4-chloro)-Benzene; 1,1'-(2,2,2-Trichloroethylidene)bis(4-chlorobenzene)I; 1,1,1-Trichloro-2,2-bis(4,4'-dichlorodiphenyl)ethane; 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)-Ethane; 1,1,1-Trichloro-2,2-bis(p-chlorophenyl)-Ethane; 1,1,1-Trichloro-2,2-bis(p-chlorophenyl)ethane; 1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane; 1,1,1-Trichloro-2,2-di(4-chlorophenyl)-ethane; 1,1,1-Trichloro-2-2-bis(4-chlorophenyl)ethane; 1,1,1-Trichlorobis(chlorophenyl)ethane; 1,1-Bis(4-chlorophenyl)-2,2,2-trichloroethane; 1,1-Bis(p-Chlorophenyl)-2,2,2-trichIoroethane; 1,1-Bis-(p-chlorophenyl)-2,2,2-trichloroethane; 1-Chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene; 2,2,2-Trichloro-1,1-bis(4-chlorophenyl)ethane; 2,2,2-Trichloro-1,1-bis(p-chlorophenyl)-Ethane; 2,2,2-Trichlorobis(4-chlorophenyl)ethane; 2,2-Bis(p-chlorophenyl)-1,1,1-trichloroethane; Bis(p-chlorophenyl)-2,2,2-trichloroethane; Chlofenotan; Chlorophenothane; Chlorphenotane; DDT; Dicophane, BAN; Diphenyltrichloroethane; p,p'-DDT, BSI; Zeidane; Zerdane; Zithiol

> <TYPES>
Organic Compound; Organochloride; Pesticide; Pollutant; Food Toxin; Metabolite; Cigarette Toxin; Synthetic Compound

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