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CHEBI:191219 - S-3100-CA

ChEBI IDCHEBI:191219
ChEBI NameS-3100-CA
Stars
DefinitionAn aromatic ether that is benzene substituted by [2-(carboxymethoxy)pyridin-3-yl]oxy, chloro, fluoro, and 3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl groups at position 1, 2, 4 and 5, respectively. It is the active metabolite of the proherbicide epyrifenacil.
Last Modified29 April 2022
SubmitterAdnan
DownloadsMolfile
FormulaC19H12ClF4N3O6
Net Charge0
Average Mass489.765
Monoisotopic Mass489.03508
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3cccnc3OCC(=O)O)c(Cl)cc2F)c1=O
InChIInChI=1S/C19H12ClF4N3O6/c1-26-14(19(22,23)24)7-15(28)27(18(26)31)11-6-13(9(20)5-10(11)21)33-12-3-2-4-25-17(12)32-8-16(29)30/h2-7H,8H2,1H3,(H,29,30)
InChIKeyXZWQUPYFQIJUQZ-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Roles:
EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor  An EC 1.3.3.* (oxidoreductase acting on donor CH-CH group with oxygen as acceptor) inhibitor that interferes with the action of protoporphyrinogen oxidase (EC 1.3.3.4).
hepatotoxic agent  A role played by a chemical compound exhibiting itself through the ability to induce damage to the liver in animals.
rat metabolite  Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).
Application:
herbicide  A substance used to destroy plant pests.
ChEBI Ontology
Outgoing Relation(s)
S-3100-CA (CHEBI:191219) has role drug metabolite (CHEBI:49103)
S-3100-CA (CHEBI:191219) has role EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor (CHEBI:73192)
S-3100-CA (CHEBI:191219) has role hepatotoxic agent (CHEBI:50908)
S-3100-CA (CHEBI:191219) has role herbicide (CHEBI:24527)
S-3100-CA (CHEBI:191219) has role rat metabolite (CHEBI:86264)
S-3100-CA (CHEBI:191219) is a aromatic ether (CHEBI:35618)
S-3100-CA (CHEBI:191219) is a diether (CHEBI:46786)
S-3100-CA (CHEBI:191219) is a monocarboxylic acid (CHEBI:25384)
S-3100-CA (CHEBI:191219) is a monochlorobenzenes (CHEBI:83403)
S-3100-CA (CHEBI:191219) is a monofluorobenzenes (CHEBI:83575)
S-3100-CA (CHEBI:191219) is a organofluorine compound (CHEBI:37143)
S-3100-CA (CHEBI:191219) is a pyridines (CHEBI:26421)
S-3100-CA (CHEBI:191219) is a pyrimidone (CHEBI:38337)
Incoming Relation(s)
epyrifenacil (CHEBI:191218) has functional parent S-3100-CA (CHEBI:191219)
IUPAC Name 
[(3-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydropyrimidin-1(2H)-yl]phenoxy}pyridin-2-yl)oxy]acetic acid
Citations