Mrv1652304032007352D          

 19 20  0  0  0  0            999 V2000
   -0.7145    2.0625    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
   -1.4289    2.4750    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
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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    3.7125    0.0000 C   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
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 Cl  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    5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  2  0  0  0  0
 12  4  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 10  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>
T3D0050

> <DATABASE_NAME>
t3db

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

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

> <INCHI_KEY>
CVUGPAFCQJIYDT-UHFFFAOYSA-N

> <FORMULA>
C14H9Cl5

> <MOLECULAR_WEIGHT>
354.486

> <EXACT_MASS>
351.914688823

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
31.821350718115063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
6.4575023993333325

> <ALOGPS_LOGS>
-8.11

> <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>
2.76e-06 g/l

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

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0050

> <NAME>
O,P'-DDT

> <CAS>
789-02-6

> <SYNONYMS>
1,1,1-Trichloro-2-(o-chlorophenyl)-2-(p-chlorophenyl)ethane; 1-Chloro-2-(2,2,2-trichloro-1-(4-chlorophenyl)ethyl)benzene; 2,2,2,o,p'-Pentachloroethylidenebisbenzene; 2,2-Bis(o,p-chlorophenyl)-1,1,1-trichloroethane; 2-(2-Chlorophenyl)-2-(4-chlorophenyl)-1,1,1-trichloroethane; DDT-o,p'; o,p'-DDT; O,P'-ddt; o,p'-DDT (r)-isomer; o,p-DDT; Ortho,para'-DDT; p,p'-DDT

> <TYPES>
Organic Compound; Organochloride; Pesticide; Synthetic Compound

$$$$