Mrv1652310031818332D          

 18 19  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
   -1.4289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    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
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 11  6  1  0  0  0  0
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 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
M  END
> <DATABASE_ID>
T3D0025

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H

> <INCHI_KEY>
AHJKRLASYNVKDZ-UHFFFAOYSA-N

> <FORMULA>
C14H10Cl4

> <MOLECULAR_WEIGHT>
320.041

> <EXACT_MASS>
317.953661148

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
30.391267575527753

> <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)ethyl]benzene

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
6.110364791333334

> <ALOGPS_LOGS>
-7.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
79.9654

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichlorodiphenyldichloroethane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0025

> <NAME>
P,P'-DDD

> <CAS>
72-54-8

> <SYNONYMS>
(Dichlorodiphenyl)dichloroethane; 1, 1-Bis(4-chlorophenyl)-2,2-dichloroethane; 1, 1-Bis(p-chlorophenyl)-2,2-dichloroethane; 1,1'-(2,2-dichloroethane-1,1-diyl)bis(4-chlorobenzene); 1,1'-(2,2-dichloroethylidene)bis[4-chlorobenzene]; 1,1-Bis(4-chlorophenyl)-2,2-dichloroethane; 1,1-Bis(p-Chlorophenyl)-2,2-dichloroethane; 1,1-Dichloor-2,2-bis(4-chloor fenyl)-ethaan; 1,1-Dichlor-2,2-bis(4-chlor-phenyl)-aethan; 1,1-Dichloro-2, 2-bis(4-chlorophenyl)ethane; 1,1-Dichloro-2, 2-bis(p-chlorophenyl)ethane; 1,1-Dichloro-2, 2-di(4-chlorophenyl)ethane; 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane; 1,1-Dichloro-2,2-bis(4'-chlorophenyl)ethane (DDD); 1,1-Dichloro-2,2-bis(4-chlorophenyl)ethane; 1,1-Dichloro-2,2-bis(p-chlorophenyl)ethane; 1,1-Dichloro-2,2-bis(parachlorophenyl)ethane; 1,1-Dichloro-2,2-di(4-chlorophenyl)ethane; 1,1-Dicloro-2,2-bis(4-cloro-fenil)-etano; 1-Chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene; 2,2-Bis(4-chlorophenyl)-1,1-dichloroethane; 2,2-Bis(p-chlorophenyl)-1, 1-dichloroethane; 2,2-Bis(p-chlorophenyl)-1,1-dichloroethane; 2,2-bis-(4-chlorophenyl)-1,1-dichloroethane; 4,4'-DDD solution; DDD; DDD(p,p'); Dichloro-2,2-bis(p-chlorophenyl)ethane; Dichlorodiphenyl dichloroethane; Dichlorodiphenyldichloroethane; Dilene; p, p'-(dichlorodiphenyl)dichloroethane; p,p'-(dichlorodiphenyl)dichloroethane; P,P'-ddd; p,p'-DDD; P,p'-dichlorodip henyl dichloroethane; p,p'-dichlorodiphenyl dichloroethane; p,p'-Dichlorodiphenyl-2,2-dichloroethylene; p,p'-dichlorodiphenyldichloroethane; p,p'-dichlorodiphenyldichloroethane (DDD); p,p'-TDE; p,p-DDD; Rhothane; Rhothane d-3; Rothane; TDE; Tetrachlorodiphenylethane

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

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