Ketcher 12131815002D 1   1.00000     0.00000     0

 20 21  0     0  0            999 V2000
   14.5323   -6.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3984   -6.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1303   -4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6663   -6.9001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2644   -6.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9965   -5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8003   -6.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1303   -6.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0682   -5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8625   -4.9001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2022   -4.9001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9343   -6.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9343   -4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2644   -5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323   -5.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8003   -5.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0682   -6.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2022   -6.9001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.9965   -6.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3983   -4.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  4  1  1  0     0  0
 15  1  2  0     0  0
  5  2  1  0     0  0
 14  3  1  0     0  0
  6  3  2  0     0  0
  5 14  2  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
 19  6  1  0     0  0
 10  6  1  0     0  0
  8 19  2  0     0  0
 16  7  2  0     0  0
 12  7  1  0     0  0
 17  9  1  0     0  0
 11  9  1  0     0  0
 13  9  2  0     0  0
 13 16  1  0     0  0
 17 12  2  0     0  0
 17 18  1  0     0  0
 14 20  1  0     0  0
M  END
> <ID>
CHEBI:142786

> <NAME>
2'-hydroxytriclocarban

> <DEFINITION>
A phenylurea that is urea substituted by 4-chloro-2-hydroxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban.

> <STAR>
3

> <SYNONYM>
N-(4-chloro-2-hydroxyphenyl)-N'-(3,4-dichlorophenyl)urea; 2'-OH TCC

> <IUPAC_NAME>
1-(4-chloro-2-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea

> <FORMULA>
C13H9Cl3N2O2

> <MASS>
331.582

> <MONOISOTOPIC_MASS>
329.97296

> <CHARGE>
0

> <SMILES>
C(NC1=C(C=C(C=C1)Cl)O)(NC2=CC=C(C(=C2)Cl)Cl)=O

> <INCHI>
InChI=1S/C13H9Cl3N2O2/c14-7-1-4-11(12(19)5-7)18-13(20)17-8-2-3-9(15)10(16)6-8/h1-6,19H,(H2,17,18,20)

> <INCHIKEY>
OKSXGOLSKDABPC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
63348-26-5

> <CHEMIDPLUS>
63348-26-5

> <PUBMED_CITATION>
30033524

$$$$