フルシラゾール
Flusilazole
基本情報
- CAS
85509-19-9- 標準SMILES
C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1- InChIKey
FQKUGOMFVDPBIZ-UHFFFAOYSA-N- 分子式
- C16H15F2N3Si
- 平均分子量
- 315.39 g/mol
- 単同位体質量
- 315.10033035
概要
Flusilazole is an organosilicon compound that is dimethylsilane in which the hydrogens attached to the silicon are replaced by p-fluorophenyl groups and a hydrogen attached to one of the methyl groups is replaced by a 1H-1,2,4-triazol-1-yl group. It is a broad-sepctrum fungicide used to protect a variety of crops. It has a role as a xenobiotic, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor, an environmental contaminant and an antifungal agrochemical. It is an organosilicon compound, a member of triazoles, a member of monofluorobenzenes, a conazole fungicide and a triazole fungicide.
名称と識別子
- 優先名称
- Flusilazole
- IUPAC
- bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane
- 現地名
- フルシラゾール
- 英語名
- Flusilazole
- 分子式
- C16H15F2N3Si
- 分子量
- 315.4
名称と別名
Flusilazole85509-19-9NustarFlusilazolOlympPunchFluzilazolSanctionDPX-H 6573DTXSID3024235F3WG2VVD87Bis(4-fluorophenyl)methyl(1H-1,2,4-triazol-1-ylmethyl)silane
名称をさらに表示
1-[[ビス(4-フルオロフェニル)メチルシリル]メチル]-1H-1,2,4-トリアゾールフルシラゾール標準品フルシラゾールCS_N-12003-100MG_フルシラゾールフルシラゾール STANDARDフルシラゾール Standard, 100 µg/mL in MeOHパンチ1-{[ビス(4-フルオロフェニル)(メチル)シリル]メチル}-1H-1,2,4-トリアゾールヌスタルメチルビス(4-フルオロフェニル)(1H-1,2,4-トリアゾール-1-イルメチル)シランFlusiazoleMTDHLyric3D3AEG1Cursor
DPX-H65731-((Bis(4-fluorophenyl)(methyl)silyl)methyl)-1H-1,2,4-triazoleDTXCID704235CHEBI:819221-{[bis(4-fluorophenyl)(methyl)silyl]methyl}-1H-1,2,4-triazole1H-1,2,4-Triazole, 1-((bis(4-fluorophenyl)methylsilyl)methyl)-bis(4-fluorophenyl)(methyl)(1H-1,2,4-triazol-1-ylmethyl)silane1H-1,2,4-Triazole, 1-[[bis(4-fluorophenyl)methylsilyl]methyl]-
データベース識別子
- CAS
85509-19-9- PubChem CID
- 73675
- DTXSID
DTXSID3024235- ChEMBL
CHEMBL1900522- ChEBI
CHEBI:81922- UNII
- F3WG2VVD87
- EC Number
- 617-717-5
- Nikkaji
- J791.573J
物性
構造計算による物性
- 極性表面積
- 30.7 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
- 22
- 形式電荷
- 0
- 複雑度
- 333
実験および物理化学的性質
Pesticides
Pesticide -> EPA IRIS
Fungicides
Active substance -> EU Pesticides database: Not approved
Fungicides
Pesticide (Flusilazole) -> USDA PDB
LogP3.70
Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point48 °C
Physical DescriptionSolid
Ionization Efficiency
Positive
3.88
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section174.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3024235]
物理化学的性質
- 融点
- 55 ° · 55°
- 沸点
- 393 °C · 393 °C [760mmHg]
- 比重(密度)
- 1.17 · 1.17
- 蒸気圧
- 3.9 x · 3.9 x l0-8 Pa (25 °C)
- 屈折率
- 1.563 · 1.563
- 闪点
- 192 °C · 192°C
- 貯蔵温度
- 0 · 0-6°C
- 溶解性
- 100 mg/mL · DMSO : 100 mg/mL (317.07 mM; Need ultrasonic)
- 酸解離定数(Pka)
- 2.5 at · 2.5 at 25℃
- 水溶解度
- 900 mg・l-1 · 900mg・l-1 (pH1.1) 50mg・l-1 (pH5.7)、45mg・l-1 (pH7.8)、25℃
- 外見
- Solid
- 色
- White to off-white
- 由来生物
- mouse
- Merck
- 13 · 13,4232
- BRN
- 5824097 · 5824097
- Henry's Law Constant
- 2.7 · 2.7×101 mol/(m3Pa) at 25℃, Barcelo and Hennion (1997)
- 主な用途
- 農業洗浄剤化粧品環境食品および飲料パーソナルケア
- InChI
- 1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
- InChIKey
- FQKUGOMFVDPBIZ-UHFFFAOYSA-N
- SMILES
- C[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3
- CAS データベース
- 85509 · 85509-19-9(CAS DataBase Reference)
- EPAの化学物質情報
- Flusilazole (85509-19-9)
化学的性質
化学的特性Brown-red viscous liquid
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
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P270, P273, P280, P301+P317, P318, P330, P391, P405, and P501 (click each P-code to see the statement)
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P264, P270, P273, P280, P301+P317, P318, P330, 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
Regulation (EC) No 396/2005 (amended)
Flusilazole is listed in the dataset of EPA Human Health Benchmarks for Pesticides under the Safe Drinking Water Act (40 eCFR 141)
06/133/EC, Reg. (EU) 2022/801, Reg. (EU) No 540/2011
Flusilazole: 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
Acute Tox. 4 (100%)
Carcinogenicity - category 2
Carc. 2
毒性情報
Target OrgansHepatic
Health EffectsFlusilazole can cause testicular Leydig-cell tumours and bladder tumours in rats and hepatocellular tumours in mouse. An increased gestation length and increased placental weight have been found in the reproductive toxicity studies.
Toxicity Summary
Flusilazole has a dose-related inhibition of serum testosterone and estradiol concentrations in rats. This inhibition of testosterone and estradiol biosynthesis may disrupt the hypothalamus–pituitary–testis axis, resulting in overstimulation of the testicular endocrine tissues and increase the risk of Leydig-cell tumours.
Signs and Symptoms
Symptoms include weight loss, weakness, lethargy, alopecia and diarrhoea. At higher dose, prostration, salivation, laboured breathing, convulsions, and loss of righting reflex would be expected. Flusilazole can also cause mild erythema at the site of application.
EPA IRIS Information
NuStar
Hepatic
7 x 10 ^-4 mg/kg-day
Carcinogen ClassificationNot listed by IARC.
Toxicity DataLD50 (rat, oral) =1110 mg/kg (m)
LD50 (rat, dermal) >2000 mg/kg
RAIS Toxicity Values
0.02
OPP
0.002
OPP
EPA Human Health Benchmarks for Pesticides
Flusilazole
0.02
600
Females 13-49 yrs
0.002
10
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
1.30e+02
1.60e+03
3.10e+01
4.00e+03
5.10e+00
2.00e-03
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
3.80e+02
4.90e+03
9.40e+01
4.00e+03
2.00e-03
Volatile
安全データ
- wgk
- 3
- rtecs
- XZ4105000
- ridadr
- UN 2588
- 毒性
- LD50 in male, female rats (mg/kg): 1110, 674 orally; in rabbits >2000 dermally (Fort, Moberg)
- risk_code
- 61-22-40-51/53
- hazard_code
- T;N,N,T
- safety_code
- 53-45-61
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2Carc. 2Repr. 1B
- 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
MeSH Pharmacological ClassificationChemicals that kill or inhibit the growth of fungi in agricultural applications, on wood, plastics, or other materials, in swimming pools, etc.
Cellular LocationsMembrane
用途と製造
UsesThis is a man-made compound that is used as a pesticide.
Use ClassificationFungicides
応用分野
使用Flusilazole is a silicon-containing triazole fungicide. Flusilazole is used to control fungal infections on a variety of fruit and vegetable crops
上流・下流製品情報
上流原料
関連反応
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