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CHEBI:142787 - 2'-sulfooxytriclocarban

ChEBI IDCHEBI:142787
ChEBI Name2'-sulfooxytriclocarban
Stars
DefinitionA phenylurea that is urea substituted by 4-chloro-2-sulfooxyphenyl and 3,4-dichlorophenyl groups at positions 1 and 3 respectively. A metabolite of triclocarban.
Last Modified13 December 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC13H9Cl3N2O5S
Net Charge0
Average Mass411.650
Monoisotopic Mass409.92978
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)cc1OS(=O)(=O)O
InChIInChI=1S/C13H9Cl3N2O5S/c14-7-1-4-11(12(5-7)23-24(20,21)22)18-13(19)17-8-2-3-9(15)10(16)6-8/h1-6H,(H2,17,18,19)(H,20,21,22)
InChIKeyQQNKOSWYTHSEOP-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
2'-sulfooxytriclocarban (CHEBI:142787) is a dichlorobenzene (CHEBI:23697)
2'-sulfooxytriclocarban (CHEBI:142787) is a monochlorobenzenes (CHEBI:83403)
2'-sulfooxytriclocarban (CHEBI:142787) is a phenylureas (CHEBI:134043)
IUPAC Name 
5-chloro-2-{[(3,4-dichlorophenyl)carbamoyl]amino}phenyl hydrogen sulfate
Synonyms  Source
sulfate of 2'-OH TCCChEBI
N-(4-chloro-2-(sulfooxy)phenyl)-N'-(3,4-dichlorophenyl)ureaChEBI
1-(4-chloro-2-sulfooxyphenyl)-3-(3,4-dichlorophenyl)ureaIUPAC
Urea, N-(4-chloro-2-(sulfooxy)phenyl)-N-(3,4-dichlorophenyl)-ChemIDplus
2'-OSO3H TCCChEBI
TCC 2'-OSO3HChEBI
Registry NumbersSources
CAS:62950-30-5ChemIDplus
Citations