基本情報
- CAS
106325-08-0- 標準SMILES
Fc1ccc([C@@]2(Cn3cncn3)O[C@@H]2c2ccccc2Cl)cc1- InChIKey
ZMYFCFLJBGAQRS-DLBZAZTESA-N- 分子式
- C17H13ClFN3O
- 平均分子量
- 329.8 g/mol
- 単同位体質量
- 329.0731179
概要
Epoxiconazole can cause cancer according to The Environmental Protection Agency (EPA).
名称と識別子
- 優先名称
- Epoxiconazole
- IUPAC
- 1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
- 現地名
- エポキシコナゾル
- 英語名
- 1-[[(2S,3S)-3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
- 分子式
- C17H13ClFN3O
- 分子量
- 329.76
名称と別名
EpoxiconazoleEpoxiconazol133855-98-8OPUSepoxyconazoleBAS 480F1-[[(2S,3R)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazoleFire OpalFire Opal 8117U80T84L776BAS-480-FDTXSID1040372
名称をさらに表示
エポキシコナゾル1-｛［rel-（2R，3S）-3-（2-クロロフェニル）-2-（4-フルオロフェニル）-2-オキシラニル］メチル｝-1H-1，2，4-トリアゾールエポキシコナゾールCS_N-11859-100MG_エポキシコナゾールrel-1-[[(2R*,3S*)-3-(2-クロロフェニル)-2-(4-フルオロフェニル)オキシラニル]メチル]-1H-1,2,4-トリアゾールcis-エポキシコナゾール(2RS,3SR)-1-[3-(2-クロロフェニル)-2,3-エポキシ-2-(4-フルオロフェニル)プロピル]-1H-1,2,4-トリアゾールrel-1-[(2R*,3S*)-3-(2-クロロフェニル)-2,3-エポキシ-2-(4-フルオロフェニル)プロパン-1-イル]-1H-1,2,4-トリアゾール(2RS,3RS)-3-(2-chlorophenyl)-2-(4-fluorophenyl)-[(1H-1,2,4-triazol-1-yl)methyl]oxiraneTilorone Impurity 4C13185000 EpoxiconazoleEpoxiconazole in AcetoneEpoxiconazole Impurity 1Epoxiconazole, 10 mM in DMSO
物性
構造計算による物性
- XLogP
- 3.2
- 極性表面積
- 43.2 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 4
- 回転可能結合数
- 4
- 重原子数
- 23
- 形式電荷
- 0
- 複雑度
- 421
実験および物理化学的性質
Pesticides
Fungicides
Active substance -> EU Pesticides database: Not approved
Pesticides -> Fungicides
Pesticide (Epoxiconazole) -> USDA PDB
LogP3.44
Vapor Pressure0.00000045 [mmHg]
Physical DescriptionSolid; [Merck Index]
Ionization Efficiency
Positive
3.42
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section
191.3 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID1040372]
171.31 Ų [M+H]+ [CCS Type: TW; Buffer gas: N2; Ionization: GC-APCI+]
174.17 Ų [M+H]+
物理化学的性質
- 沸点
- 463.1 · 463.1±55.0 °C(Predicted)
- 比重(密度)
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- 蒸気圧
- 0 Pa · 0Pa at 20℃
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
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
Danger
H351: Suspected of causing cancer [Warning Carcinogenicity]
P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)
Danger
H351 (100%): Suspected of causing cancer [Warning Carcinogenicity]
P203, P273, P280, P318, P391, P405, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
Hazard Traits - Reproductive Toxicity
Hazard Traits - Carcinogenicity; Reproductive Toxicity
Commission Implementing Regulation (EU) No 540/2011 (amended)
Epoxiconazole is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
2008/107, Reg. (EU) 2019/168, Reg. (EU) 2022/801, Reg. (EU) No 540/2011
REACH registered substance: (2RS,3SR)-3-(2-chlorophenyl)-2-(4-fluorophenyl)-[( 1H-1,2,4-triazol-1-yl)methyl]oxirane (EC: 406-850-2)
Hazards Summary
CAS number 135319-73-2 is also used for epoxiconazole, and refers collectively to all stereoisomers; [ToxPlanet: ECHA - Proposal for Harmonised Classification and Labelling] Causes eye but no skin irritation in rabbits; Not a skin sensitizer in guinea pigs; Effects on the liver observed in 90-day oral animal studies; [Reference #1] May cause irritation; Targets the bone, endocrine system, and liver; Suspected reproductive toxicant, teratogen, and carcinogen; [Sigma-Aldrich MSDS]
Hazard Classes and Categories
Carc. 2 (100%)
Carc. 2 (100%)
Carc. 2 (100%)
Carcinogenicity - category 2
Carc. 2
毒性情報
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
化学と産業
薬理情報
MeSH Pharmacological ClassificationChemicals that kill or inhibit the growth of fungi in agricultural applications, on wood, plastics, or other materials, in swimming pools, etc.
用途と製造
Uses
Used as an agricultural fungicide; [Merck Index] Intended for use as a fungicide on bananas and coffee; [Reference #1]
Not currently registered for use in the US (2006); [Reference #1]
Farming (Pesticides) [Category: Industry]
応用分野
用途DMI剤（脱メチル化阻害剤）茎葉処理剤や種子処理剤として使用
使用1-[[(2S,3S)-3-(2-Chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole is a fungicide used to inhibit the metabolism and growth of mycelia.
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