S-3100-CA (CHEBI:191219)

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ChEBI Name	S-3100-CA

ChEBI ID	CHEBI:191219

Definition	An 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.

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

Supplier Information

Download	Molfile XML SDF

Formula

C19H12ClF4N3O6

Net Charge

Average Mass

489.760

Monoisotopic Mass

489.03508

InChI

InChI=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)

InChIKey

XZWQUPYFQIJUQZ-UHFFFAOYSA-N

SMILES

CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=C(F)C=C(Cl)C(OC2=C(OCC(O)=O)N=CC=C2)=C1

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	hepatotoxic agent A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals. 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). drug metabolite rat metabolite Any mammalian metabolite produced during a metabolic reaction in rat (Rattus norvegicus).

Application(s):	herbicide A substance used to destroy plant pests.

ChEBI Ontology
Outgoing	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	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

Last Modified

29 April 2022