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Fenbuconazole

HCID 86138
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
114369-43-6
標準SMILES
N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1
InChIKey
RQDJADAKIFFEKQ-UHFFFAOYSA-N
分子式
C19H17ClN4
平均分子量
336.8 g/mol
単同位体質量
336.11417422

概要

4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile is a member of the class of triazoles that is 1-chloro-4-(3-phenylpropyl)benzene substituted at position 3 of the propyl moiety by cyano and 1,2,4-triazol-1-ylmethyl groups. It is a nitrile, a member of triazoles and a member of monochlorobenzenes.

名称と識別子

優先名称
Fenbuconazole
IUPAC
4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile
英語名
FENBUCONAZOLE
分子式
C19H17ClN4
分子量
336.82

名称と別名

Fenbuconazole114369-43-6DTXSID8032548P9P3C2AL0Z4-(4-Chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butyronitrileRH-7592alpha-(2-(4-Chlorophenyl)ethyl)-alpha-phenyl-1H-1,2,4-triazole-1-propanenitrileDTXCID60125481H-1,2,4-Triazole-1-propanenitrile, alpha-(2-(4-chlorophenyl)ethyl)-alpha-phenyl-(RS)-4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butyrontrilealpha(2-(4-chlorophenyl)ethyl)-alpha-phenyl-1H-1,2,4-triazole-1-propanentrile1H-1,2,4-Triazole-1-propanenitrile, alpha-[2-(4-chlorophenyl)ethyl]-alpha-phenyl-
名称をさらに表示
INDARTROIKArh7592INDAR(R)enitrileGOVERN(R)ENABLE(R)FENETHANIL
4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrileRefChem:598855CHEBI:81762406-140-2119611-00-6Fenbuconazole [ISO]4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrileFenbuconazol

物性

構造計算による物性

XLogP
3.2
極性表面積
54.5 Ų
水素結合供与体数
0
水素結合受容体数
3
回転可能結合数
6
重原子数
24
形式電荷
0
複雑度
434

実験および物理化学的性質

Pesticides · 5 件

Fungicides

Active substance -> EU Pesticides database: Not approved

Environmental transformation -> Pesticides (parent, predecessor)

Fungicides

Pesticide (Fenbuconazole) -> USDA PDB

LogP3.23
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section · 2 件

183.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID8032548]

182.44 Ų [M+H]+ [CCS Type: TW]

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 6 件

Warning

H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Warning

H373 (94.3%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

P260, P273, P319, P391, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 5 件

Commission Regulation (EC) No 1490/2002

Fenbuconazole is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)

2010/87/EU, Reg. (EU) 2018/155, Reg. (EU) 2022/801, Reg. (EU) No 540/2011

Status: Active Update: 07-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32833

1H-1,2,4-Triazole-1-propanenitrile, .alpha.-2-(4-chlorophenyl)ethyl-.alpha.-phenyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and Categories · 5 件

Aquatic Acute 1 (100%)

STOT RE 2 (94.3%)

Hazardous to the aquatic environment (acute) - category 1

Carcinogenicity - Category 2

Aquatic Acute 1

毒性情報

Toxicity Summary · 1 件

Organic nitriles decompose into cyanide ions both in vivo and in vitro. Consequently the primary mechanism of toxicity for organic nitriles is their production of toxic cyanide ions or hydrogen cyanide. Cyanide is an inhibitor of cytochrome c oxidase in the fourth complex of the electron transport chain (found in the membrane of the mitochondria of eukaryotic cells). It complexes with the ferric iron atom in this enzyme. The binding of cyanide to this cytochrome prevents transport of electrons from cytochrome c oxidase to oxygen. As a result, the electron transport chain is disrupted and the cell can no longer aerobically produce ATP for energy. Tissues that mainly depend on aerobic respiration, such as the central nervous system and the heart, are particularly affected. Cyanide is also known produce some of its toxic effects by binding to catalase, glutathione peroxidase, methemoglobin, hydroxocobalamin, phosphatase, tyrosinase, ascorbic acid oxidase, xanthine oxidase, succinic dehydrogenase, and Cu/Zn superoxide dismutase. Cyanide binds to the ferric ion of methemoglobin to form inactive cyanmethemoglobin. (L97)

化学と産業

薬理情報

Metabolism/Metabolites · 1 件

Organic nitriles are converted into cyanide ions through the action of cytochrome P450 enzymes in the liver. Cyanide is rapidly absorbed and distributed throughout the body. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. Cyanide metabolites are excreted in the urine. (L96)

MeSH Pharmacological ClassificationSubstances that destroy fungi by suppressing their ability to grow or reproduce. They differ from FUNGICIDES, INDUSTRIAL because they defend against fungi present in human or animal tissues.

用途と製造

UsesThis is a man-made compound that is used as a pesticide.
Use Classification · 2 件

Environmental transformation -> Pesticides (parent, predecessor)

Fungicides

サプライヤー59 社

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
江苏智芯廷科技有限公司18221391031 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
湖南瑞威尔生物科技有限公司18627957289 18173226957 · [email protected]

関連反応

5 件
反応記録を作成
HRID 54907 の反応式
HRID 54907反応物としてuspto-grants-1997_04
HRID 1656014 の反応式
HRID 1656014反応物としてuspto-grants-1993_10
HRID 1708351 の反応式
HRID 1708351反応物としてuspto-grants-1994_10
HRID 2211091 の反応式
HRID 2211091反応物としてuspto-grants-1995_10
HRID 2379733 の反応式
HRID 2379733反応物としてuspto-grants-1994_11

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート

データベース識別子

CAS
114369-43-6、119611-00-6
PubChem CID
86138
DTXSID
DTXSID8032548
ChEMBL
CHEMBL1879687
ChEBI
CHEBI:83920
UNII
P9P3C2AL0Z
EC Number
406-140-2、601-308-3
Nikkaji
J583.573I
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
RAIS Toxicity Values · 6 件

0.3

OPP

0.03

OPP

0.00359

OPP

EPA Human Health Benchmarks for Pesticides · 6 件

Fenbuconazole

0.3

8000

Females 13-49 yrs

0.03

200

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