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

基本情報

CAS: 120068-36-2
標準SMILES: N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)(=O)C(F)(F)F
InChIKey: LGHZJDKSVUTELU-UHFFFAOYSA-N
分子式: C12H4Cl2F6N4O2S
平均分子量: 453.1 g/mol
単同位体質量: 451.9336209

概要

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.

名称と識別子

優先名称: Fipronil sulfone
IUPAC: 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
現地名: フィプロニルスルホン STANDARD
英語名: Fipronil-sulfone
分子式: C12H4Cl2F6N4O2S
分子量: 453.15

名称と別名

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

名称をさらに表示

フィプロニルスルホン STANDARDフィプロニルスルホン標準品フィプロニルスルホン Standard, 100 µg/mL in Acetonem&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

物性

構造計算による物性

XLogP: 4.7
極性表面積: 110 Å²
水素結合供与体数: 1
水素結合受容体数: 11
回転可能結合数: 2
重原子数: 27
形式電荷: 0
複雑度: 706

実験および物理化学的性質

Pesticides · 5 件

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

物理化学的性質

融点: 225 ℃ · 225℃
沸点: 531.6 · 531.6±50.0 °C(Predicted)
比重(密度): 1.85 · 1.85±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly, Heated, Sonicated)
外見: Solid
酸解離定数(Pka): -8.12 · -8.12±0.20(Predicted)
色: White to off-white
BRN: 8729974 · 8729974
主な用途: 農業環境
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

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory InformationCommission Regulation (EC) No 451/2000

Hazard Classes and CategoriesAcute Tox. 3 (93%)

毒性情報

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

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

安全データ

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
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

薬理情報

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

MeSH Pharmacological Classification · 2 件

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.

用途と製造

Use Classification · 3 件

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

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

Transformation products

応用分野

使用Fipronil 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.