CHEBI:83452 - acetochlor ESA

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ChEBI Name acetochlor ESA
ChEBI ID CHEBI:83452
Definition An organosulfonic acid that is 2-oxoethanesulfonic acid substituted by an (ethoxymethyl)(2-ethyl-6-methylphenyl)amino group at position 2.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C14H21NO5S
Net Charge 0
Average Mass 315.38500
Monoisotopic Mass 315.11404
InChI InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)
InChIKey HXAIQOCRALNGKB-UHFFFAOYSA-N
SMILES CCOCN(C(=O)CS(O)(=O)=O)c1c(C)cccc1CC
Roles Classification
Biological Role(s): marine xenobiotic metabolite
Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.
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ChEBI Ontology
Outgoing acetochlor ESA (CHEBI:83452) has role marine xenobiotic metabolite (CHEBI:83399)
acetochlor ESA (CHEBI:83452) is a aromatic amide (CHEBI:62733)
acetochlor ESA (CHEBI:83452) is a ether (CHEBI:25698)
acetochlor ESA (CHEBI:83452) is a organosulfonic acid (CHEBI:33551)
IUPAC Name
2-[(ethoxymethyl)(2-ethyl-6-methylphenyl)amino]-2-oxoethanesulfonic acid
Synonym Source
acetochlor ethanesulfonic acid ChEBI
Registry Number Type Source
7826743 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
15543734 PubMed citation Europe PMC
15888886 PubMed citation Europe PMC
16793112 PubMed citation Europe PMC
20206657 PubMed citation Europe PMC
24691721 PubMed citation Europe PMC
Last Modified
05 November 2014
General Comments
2014-10-29 Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
2014-10-29 Metabolite of Acetochlor