CAS 120068-36-2 Fipronil sulfone (HCID 3078139)

개요

Fipronil-sulfone is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfonyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil. It has a role as a marine xenobiotic metabolite. It is a nitrile, a dichlorobenzene, a member of pyrazoles, a sulfone and a member of (trifluoromethyl)benzenes.

이름 및 식별자

우선 이름: Fipronil sulfone
IUPAC: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
영어명: Fipronil-sulfone
분자식: C12H4Cl2F6N4O2S
분자량: 453.15

이름 및 동의어

fipronil sulfone120068-36-2fipronil sulphoneKE7T0T1PQ71H-Pyrazole-3-carbonitrile, 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfonyl)-DTXSID6074750RefChem:599216DTXCID9033557FIPRONIL-SULFONEUNII-KE7T0T1PQ7M & B 461365-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile

이름 더 보기

m&b46136Egg Powder (Fipronil)Fipronil EP Impurity BFIPRONIL SULFONE STANDARDC13645500 Fipronil-sulfone4-((trifluoromethyl)sulfonyl)-Fipronil-sulfone in AcetonitrileFipronil-sulfone Solution, 1000ppmFipronil Sulfone @100 μg/mL in Acetone

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfonyl]-1H-pyrazole-3-carbonitrile1-(2,6-Dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethanesulfonyl-5-aminopyrazole5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-((trifluoromethyl)sulfonyl)-1H-pyrazole-3-carbonitrileMB 461365-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulfonylpyrazoleSCHEMBL922220orb1987309orb3025545

데이터베이스 식별자

CAS: 120068-36-2
PubChem CID: 3078139
DTXSID: DTXSID6074750
ChEBI: CHEBI:83487
UNII: KE7T0T1PQ7
EC Number: 690-359-5
Nikkaji: J1.048.279H

물성

구조 계산 물성

XLogP: 4.7
극성 표면적: 110 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 11
회전 가능 결합 수: 2
무거운 원자 수: 27
형식 전하: 0
복잡도: 706

실험 및 물리화학적 성질

Pesticides · 5건

Environmental transformation -> Pesticide transformation products (metabolite, successor)

Pesticide -> transformation product

Pesticides -> Insecticides -> Pyrazole insecticides -> Phenylpyrazole insecticides -> Transformation products

Pesticide (Fipronil sulfone (MB46136)) -> USDA PDB

Pesticide degradation product

물리화학적 성질

녹는점: 225 ℃ · 225℃
끓는 점: 531.6 · 531.6±50.0 °C(Predicted)
밀도: 1.85 · 1.85±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열, 초음파 처리)
물리적 상태: Solid
산도 계수 (pKa): -8.12 · -8.12±0.20(Predicted)
색상: White to off-white
BRN: 8729974 · 8729974
주요 응용: 농업환경
InChI: InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2
InChIKey: LGHZJDKSVUTELU-UHFFFAOYSA-N
SMILES: N1(C2=C(Cl)C=C(C(F)(F)F)C=C2Cl)C(N)=C(S(C(F)(F)F)(=O)=O)C(C#N)=N1
EPA: Fipronil Sulfone (120068-36-2)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 7% (3 of 43) of reports.

Danger

H301 (93%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationCommission Regulation (EC) No 451/2000

Hazard Classes and CategoriesAcute Tox. 3 (93%)

독성 정보

USGS Health-Based Screening Levels for Evaluating Water-Quality · 4건

Fipronil sulfone

66613

Pesticide degradation product

Smith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP

안전 데이터

wgk: 3
rtecs: UQ3515375
ridadr: UN2811 - class 6.1 - PG 3 - EHS - Toxic solids, organic, n.o.s., HI: all
risk_code: 25-50
hazard_code: T,N
safety_code: 45-61
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

Metabolism/MetabolitesFipronil sulfone is a known human metabolite of (+)-fipronil.

MeSH Pharmacological Classification · 2건

Pesticides designed to control insects that are harmful to man. The insects may be directly harmful, as those acting as disease vectors, or indirectly harmful, as destroyers of crops, food products, or textile fabrics.

Drugs that bind to but do not activate GABA-A RECEPTORS thereby blocking the actions of endogenous or exogenous GABA-A RECEPTOR AGONISTS.

용도 및 제조

Use Classification · 3건

Pesticides -> Insecticides -> Pyrazole insecticides -> Phenylpyrazole insecticides -> Transformation products

Environmental transformation -> Pesticide transformation products (metabolite, successor)

Transformation products

응용 분야

용도Fipronil Sulfone is a sulfone metabolite of the insecticide Fipronil (F342200). Fipronil Sulfone blocks γ-aminobutyric acid- and glutamate-activated chloride channels in mammalian and insect neurons.

공급사50 곳

艾吉析科技（上海）有限公司17717235263 · [email protected]

江苏智芯廷科技有限公司18221391031 · [email protected]

Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

추가 설명 · 1건

정의ChEBI: A member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfonyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil.