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> Main
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.
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Molfile
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.
View more via ChEBI Ontology
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
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