Marvin  10020709222D          

 19 20  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  3  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
   -0.7145   -0.4125    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
    0.7145   -1.2375    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
    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    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    0.0000    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   -0.4125    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
   -2.8579   -1.6500    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
    0.0000    0.8250    0.0000 C   0  0  3  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
 10 18  1  0  0  0  0
 18  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  6  2  0  0  0  0
  7  2  1  0  0  0  0
  3  1  1  0  0  0  0
 11  3  2  0  0  0  0
 12  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <ID>
CHEBI:16130

> <NAME>
DDT

> <DEFINITION>
A chlorophenylethane that is 1,1,1-trichloro-2,2-diphenylethane substituted by additional chloro substituents at positions 4 of the phenyl substituents. It is a commonly used organochlorine insecticide.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11129; CHEBI:472; CHEBI:18849

> <SYNONYM>
p,p'-dichlorodiphenyltrichloroethane; p,p'-DDT; dichlorodiphenyltrichloroethane; Dichlorodiphenyltrichloroethane; DDT; clofenotane; Clofenotane; alpha,alpha-bis(p-chlorophenyl)-beta,beta,beta-trichlorethane; 4,4'-DDT; 1,1-bis(4-chlorophenyl)-2,2,2-trichloroethane; 1,1,1-Trichloro-2,2-bis-(4'-chlorophenyl)ethane; 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane; 1,1,1-trichloro-2,2-bis(4-chlorophenyl)ethane; 1,1,1-Trichloro-2,2-bis(4-chlorophenyl)ethane; 1,1'-(2,2,2-trichloroethylidene)bis[4-chlorobenzene]

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

> <FORMULA>
C14H9Cl5

> <MASS>
354.48476

> <MONOISOTOPIC_MASS>
351.91469

> <CHARGE>
0

> <SMILES>
Clc1ccc(cc1)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl

> <INCHI>
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

> <INCHIKEY>
YVGGHNCTFXOJCH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1882657

> <CAS_REGISTRY_NUMBER>
50-29-3

> <GMELIN_REGISTRY_NUMBER>
509864

> <REAXYS_REGISTRY_NUMBER>
1882657

> <CHEMIDPLUS>
50-29-3

> <KEGG_COMPOUND_ACCESSION>
C04623

> <KEGG_DRUG_ACCESSION>
D07367

> <LINCS_ACCESSION>
LSM-19015

> <METACYC_ACCESSION>
CPD-43

> <NIST_CHEMISTRY_WEBBOOK>
50-29-3

> <WIKIPEDIA_ACCESSION>
DDT

> <PUBMED_CITATION>
17949680; 24328540

$$$$