alachlor ESA (CHEBI:83449)

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ChEBI Name	alachlor ESA

ChEBI ID	CHEBI:83449

Definition	An organosulfonic acid that is 2-oxoethanesulfonic acid substituted by (2,6-diethylphenyl)(methoxymethyl)amino group at position 2. It is a metabolite of alachlor.

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information

Download	Molfile XML SDF

Formula

C14H21NO5S

Net Charge

Average Mass

315.38500

Monoisotopic Mass

315.11404

InChI

InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)

InChIKey

UTCJUUGCHWHUNI-UHFFFAOYSA-N

SMILES

CCc1cccc(CC)c1N(COC)C(=O)CS(O)(=O)=O

Roles Classification
Biological Role(s):	marine xenobiotic metabolite Any metabolite produced by metabolism of a xenobiotic compound in marine macro- and microorganisms.

ChEBI Ontology
Outgoing	alachlor ESA (CHEBI:83449) has role marine xenobiotic metabolite (CHEBI:83399) alachlor ESA (CHEBI:83449) is a aromatic amide (CHEBI:62733) alachlor ESA (CHEBI:83449) is a ether (CHEBI:25698) alachlor ESA (CHEBI:83449) is a organosulfonic acid (CHEBI:33551)

IUPAC Name

2-[(2,6-diethylphenyl)(methoxymethyl)amino]-2-oxoethanesulfonic acid

Synonym	Source
alachlor ethanesulfonic acid	ChEBI

Last Modified

05 November 2014

General Comments
2014-10-29	Suggested Classification: ISA:carboxamide(CHEBI:37622); ISA:alkanesulfonic acid(CHEBI:47901); ISA:sulfone(CHEBI:35850); ISA:organosulfonic acid(CHEBI:33551); ISA:tertiary amine(CHEBI:32876); ISA:ether(CHEBI:25698); ISA:carboxylic acid(CHEBI:33575); ISA:carbonyl compound(CHEBI:36586);
2014-10-29	Metabolite of Alachlor
2014-10-29	Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag