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Fipronil sulfone

Fipronil sulfone structure

CAS No:
120068-36-2
Formula:
C12H4Cl2F6N4O2S
Chemical Name:
Fipronil sulfone
Synonyms:
1H-Pyrazole-3-carbonitrile,5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfonyl]-;5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfonyl]-1H-pyrazole-3-carbonitrile;MB 46136;5-Amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-3-cyano-4-trifluoromethylsulfonylpyrazole;5-Amino-1-[2,6-Dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile;Fipronil sulfone;Fipronil metabolite 46136;1355680-98-6
Categories:
Agrochemicals > Insecticides

Description

ChEBI: 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.

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 member of pyrazoles, a dichlorobenzene, a nitrile, a member of (trifluoromethyl)benzenes and a sulfone.

Fipronil sulfone Basic Attributes

Molecular Weight：

453.15

Exact Mass：

453.15

UNII：

KE7T0T1PQ7

DSSTox ID：

DTXSID6074750

Characteristics

PSA：

110

XLogP3：

7.44

Density：

1.85±0.1 g/cm3(Predicted)

Melting Point：

205-206 °C

Boiling Point：

531.6±50.0 °C(Predicted)

Flash Point：

275.3±30.1 °C

Refractive Index：

1.592

Vapor Pressure：

2.2E-11mmHg at 25°C

Safety Information

Transport codes：

UN2811 - class 6.1 - PG 3 - EHS - Toxic solids, organic, n.o.s., HI: all

wgk germany：

hazard class code：

25-50

safety instructions：

45-61

RTECS Number：

UQ3515375

Marks：

T,N

Precautionary statement(s)：

P273-P301 + P310

Hazard Statements：

H301-H400

GHS Classification：

|Danger|H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]|P264, P270, P273, P301+P310, P321, P330, P391, P405, and P501|Aggregated GHS information provided by 42 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH：

Drugs that bind to but do not activate GABA-A RECEPTORS thereby blocking the actions of endogenous or exogenous GABA-A RECEPTOR AGONISTS. (See all compounds classified as GABA-A Receptor Antagonists.)|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. (See all compounds classified as Insecticides.)

Metabolism/Metabolites：

Fipronil sulfone is a known human metabolite of (+)-fipronil.

Biological Half-Life：

11.22 Days

MeSH Entry Terms：

fipronil sulfone

Fipronil sulfone Use and Manufacturing

Uses

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.

Use Classification：

Transformation products|Pesticides -> Insecticides -> Pyrazole insecticides -> Phenylpyrazole insecticides -> Transformation products|Environmental transformation -> Pesticide transformation products (metabolite, successor)

Agrochemical：

Fipronil-sulfone is a known environmental transformation product of Fipronil.|MB 46136 is a known environmental transformation product of Fipronil.

Computed Properties

Molecular Weight:453.1
XLogP3:4.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:11
Rotatable Bond Count:2
Exact Mass:451.9336209
Monoisotopic Mass:451.9336209
Topological Polar Surface Area:110
Heavy Atom Count:27
Complexity:706
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes