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CHEBI:83475 - propachlor ESA

ChEBI IDCHEBI:83475
ChEBI Namepropachlor ESA
Stars
DefinitionAn organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor.
Last Modified10 November 2014
DownloadsMolfile
FormulaC11H15NO4S
Net Charge0
Average Mass257.311
Monoisotopic Mass257.07218
SMILESCC(C)N(C(=O)CS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
InChIKeyBFSZJLBDHMMCAH-UHFFFAOYSA-N
Roles Classification
Biological Role:
marine xenobiotic metabolite  Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
propachlor ESA (CHEBI:83475) has role marine xenobiotic metabolite (CHEBI:83399)
propachlor ESA (CHEBI:83475) is a anilide (CHEBI:13248)
propachlor ESA (CHEBI:83475) is a organosulfonic acid (CHEBI:33551)
IUPAC Name 
2-oxo-2-[phenyl(propan-2-yl)amino]ethanesulfonic acid
Registry NumbersSources
Reaxys:7816302Reaxys