Mrv0541 10241413262D          

 19 20  0  0  0  0            999 V2000
   11.1135   -4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8280   -4.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2568   -2.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3990   -4.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5424   -4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9713   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846   -4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2568   -4.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6858   -2.8569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -2.8569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9702   -4.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9702   -2.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5424   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1135   -3.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557   -4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5412   -4.5068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.9713   -4.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 15  1  2  0  0  0  0
  5  2  1  0  0  0  0
 14  3  1  0  0  0  0
  6  3  2  0  0  0  0
  5 14  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
 19  6  1  0  0  0  0
 10  6  1  0  0  0  0
  8 19  2  0  0  0  0
 16  7  2  0  0  0  0
 12  7  1  0  0  0  0
 17  9  1  0  0  0  0
 11  9  1  0  0  0  0
 13  9  2  0  0  0  0
 13 16  1  0  0  0  0
 17 12  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <ID>
CHEBI:48347

> <NAME>
triclocarban

> <DEFINITION>
A member of the class of phenylureas that is urea substituted by a 4-chlorophenyl group and a 3,4-dichlorophenyl group at positions 1 and 3 respectively.

> <STAR>
3

> <SYNONYM>
TCC; N-(4-chlorophenyl)-N'-(3,4-dichlorophenyl)urea; 3,4,4'-trichlorodiphenylurea; 3,4,4'-trichlorocarbanilide; 3,4,4'-trichloro carbanilide; 1-(3',4'-dichlorophenyl)-3-(4'-chlorophenyl)urea

> <IUPAC_NAME>
1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea

> <INN>
triclocarbanum; triclocarban

> <BRAND_NAME>
Solubacter; Nobacter; Cutisan

> <FORMULA>
C13H9Cl3N2O

> <MASS>
315.58200

> <MONOISOTOPIC_MASS>
313.97805

> <CHARGE>
0

> <SMILES>
Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1

> <INCHI>
InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)

> <INCHIKEY>
ICUTUKXCWQYESQ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2814890

> <CAS_REGISTRY_NUMBER>
101-20-2

> <REAXYS_REGISTRY_NUMBER>
2814890

> <CHEMIDPLUS>
101-20-2

> <DRUGBANK_ACCESSION>
DB11155

> <KEGG_DRUG_ACCESSION>
D06223

> <NIST_CHEMISTRY_WEBBOOK>
101-20-2

> <WIKIPEDIA_ACCESSION>
Triclocarban

> <PUBMED_CITATION>
18048496; 24461429; 24464075; 24562054; 30033524

$$$$