기본 정보
- 표준 SMILES
Cn1c(C(F)(F)F)cc(=O)n(-c2cc(Oc3cccnc3OCC(=O)O)c(Cl)cc2F)c1=O- InChIKey
XZWQUPYFQIJUQZ-UHFFFAOYSA-N- 분자식
- C19H12ClF4N3O6
- 평균 분자량
- 489.8 g/mol
개요
S-3100-CA is 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. It has a role as a herbicide, a drug metabolite, a hepatotoxic agent, an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a rat metabolite. It is a monocarboxylic acid, a member of pyridines, an aromatic ether, an organofluorine compound, a pyrimidone, a diether, a member of monochlorobenzenes and a member of monofluorobenzenes.
이름 및 식별자
- 우선 이름
- 3-{2-Chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}-2-carboxymethoxypyridine
- IUPAC
- 2-[[3-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-2-pyridinyl]oxy]acetic acid
이름 및 동의어
S-3100-CASCHEMBL1959750SCHEMBL29709277CHEBI:191219XZWQUPYFQIJUQZ-UHFFFAOYSA-N[(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[3-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrah ydropyrimidin-1-yl]phenoxy}-2-pyridyloxy]acetic acid[3-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}-2-pyridyloxy]acetic acid3-{2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]phenoxy}-2-carboxymethoxypyridine
데이터베이스 식별자
- PubChem CID
- 21933523
- ChEBI
CHEBI:191219- Nikkaji
- J3.771.808D
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 109 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 813
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17건
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