Mrv1652304032007412D          

 18 19  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    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
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
   -2.1434   -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
   -2.1434    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 Cl  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
  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  2  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
M  END
> <DATABASE_ID>
T3D0021

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H

> <INCHI_KEY>
UCNVFOCBFJOQAL-UHFFFAOYSA-N

> <FORMULA>
C14H8Cl4

> <MOLECULAR_WEIGHT>
318.025

> <EXACT_MASS>
315.938011084

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
30.790270569391073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.105564200666667

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
99.3062

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.25e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p,p'-DDE

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0021

> <NAME>
P,P'-DDE

> <CAS>
72-55-9

> <SYNONYMS>
1, 1-Bis(p-chlorophenyl)-2,2-dichloroethylene; 1,1'-(2,2-dichloroethene-1,1-diyl)bis(4-chlorobenzene); 1,1'-(dichloroethenylidene)bis(4-chloro)-Benzene; 1,1'-(Dichloroethenylidene)bis(4-chlorobenzene); 1,1'-(Dichloroethenylidene)bis(chloro)-Benzene; 1,1'-(dichloroethenylidene)bis4-chloro-Benzene; 1,1'-(Dichloroethenylidene)bis[4-chlorobenzene]; 1,1'-(dichloroethenylidene)bis[4-chloro]-Benzene; 1,1'-(Dichlorovinylidene)bis(chlorobenzene); 1,1'-Bis(chlorophenyl)-2,2-dichloroethylene; 1,1-Bis(p-chlorophenyl)-2,2-dichloroethylene; 1,1-dichloro-2, 2-bis(p-chlorophenyl)-Ethylene; 1,1-Dichloro-2, 2-bis(p-chlorophenyl)ethene; 1,1-Dichloro-2, 2-bis(p-chlorophenyl)ethylene; 1,1-Dichloro-2, 2-di(p-chlorophenyl)ethylene; 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene; 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethylene (DDE); 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethene; 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethene solution; 1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene; 1,1-Dichloro-2,2-bis(p-chlorophenyl)ethene; 1,1-Dichloro-2,2-Bis(p-chlorophenyl)ethylene; 1,1-Dichloro-2,2-bis(para-chlorophenyl) ethylene; 1,1-Dichloro-2,2-bis[4-chlorophenyl]ethylene; 1,1-Dichloro-2,2-di(p-chlorophenyl)ethylene; 1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene; 1-Chloro-4-[2,2-dichloro-1-(4-chlorophenyl)vinyl]benzene; 2, 2-Bis(4-chlorophenyl)-1,1-dichloroethylene; 2, 2-Bis(p-chlorophenyl)-1,1-dichloroethylene; 2,2-Bis(4-chlorophenyl)-1,1-dichloroethene; 2,2-Bis(4-chlorophenyl)-1,1-dichloroethylene; 2,2-bis(chlorophenyl)-1,1-dichloro-Ethylene; 2,2-Bis(chlorophenyl)-1,1-dichloroethylene; 2,2-bis(p-chlorophenyl)-1,1-dichloroethene; 2,2-Bis(p-chlorophenyl)-1,1-dichloroethylene; 4,4'-DDE; 4,4'-DDE solution; 4,4'-DDEe; 4,4';-DDE solution; DDE; DDE(p,p'); DDT dehydrochloride; DDX; Dichlorodiphenyl dichloroethene; Dichlorodiphenyl dichloroethylene; Dichlorodiphenyldichloroethylene; Dichloroethylene, dichlorodiphenyl; p, p'-(dichlorodiphenyl)dichloroethylene; p,p'-(Dichlorodiphenyl)-2,2-dichloroethylene; p,p'-(dichlorodiphenyl)dichloroethylene; P,P'-dde; p,p'-DDE; p,p'-DDE (p,p'-dichlorodiphenyldichloroethylene); p,p'-dichlorodiphenoldichloroethylene; p,p'-dichlorodiphenyl dichloroethylene; p,p'-dichlorodiphenyldichloroethylene; p,p'-dichlorodiphenyldichloroethylene (dde); p,p-dde; P,p-dichlorodiphenyldichloroethylene; Para,para'-DDE

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

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