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CHEBI:83510 - ethofumesate-2-keto

ChEBI IDCHEBI:83510
ChEBI Nameethofumesate-2-keto
Stars
DefinitionA methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl group. It is a metabolite of the herbicide ethofumesate.
Last Modified17 November 2014
DownloadsMolfile
FormulaC11H12O5S
Net Charge0
Average Mass256.279
Monoisotopic Mass256.04054
SMILESCC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc21
InChIInChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3
InChIKeyCXWYCAYNZXSHTF-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)
ethofumesate-2-keto (CHEBI:83510) has role marine xenobiotic metabolite (CHEBI:83399)
ethofumesate-2-keto (CHEBI:83510) is a 1-benzofurans (CHEBI:38830)
ethofumesate-2-keto (CHEBI:83510) is a methanesulfonate ester (CHEBI:25223)
ethofumesate-2-keto (CHEBI:83510) is a γ-lactone (CHEBI:37581)
IUPAC Name 
3,3-dimethyl-2-oxo-2,3-dihydro-1-benzofuran-5-yl methanesulfonate
Registry NumbersSources
Reaxys:1585374Reaxys