Marvin  10020709532D          
 
 20 21  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0000   -0.8250    0.0000 O   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
    1.4288   -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
    2.8578   -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
   -1.4290   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.6499    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
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  1  1  0  0  0  0
  2  4  1  0  0  0  0
 19  2  1  0  0  0  0
 11 19  1  0  0  0  0
  3  2  1  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  6  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <ID>
CHEBI:34692

> <NAME>
dicofol

> <DEFINITION>
A tertiary alcohol that is DDT in which the benzylic hydrogen has been replaced by a hydroxy group.

> <STAR>
3

> <SYNONYM>
p,p-dicofol; Mitigan; Kelthane; DTMC; Dicofol; di-(p-chlorophenyl)trichloromethylcarbinol; Acarin; 4-chloro-alpha-(4-chlorophenyl)-alpha-(trichloromethyl)benzenemethanol; 4,4'-dichloro-alpha-(trichloromethyl)benzhydrol; 2,2,2-trichloro-1,1-bis(p-chlorophenyl)ethanol; 1,1-bis(p-chlorophenyl)-2,2,2-trichloroethanol; 1,1-bis(4-chlorophenyl)-2,2,2-trichloroethanol

> <IUPAC_NAME>
2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol

> <FORMULA>
C14H9Cl5O

> <MASS>
370.48416

> <MONOISOTOPIC_MASS>
367.90960

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C14H9Cl5O/c15-11-5-1-9(2-6-11)13(20,14(17,18)19)10-3-7-12(16)8-4-10/h1-8,20H

> <INCHIKEY>
UOAMTSKGCBMZTC-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1886299

> <CAS_REGISTRY_NUMBER>
115-32-2

> <CHEMIDPLUS>
115-32-2

> <KEGG_COMPOUND_ACCESSION>
C14301

> <NIST_CHEMISTRY_WEBBOOK>
115-32-2

$$$$