rac-(S*)-1-(2,4-ジクロロフェニル)-1-[(1H-1,2,4-トリアゾール-1-イル)メチル]ペンタン-1-オール

Hexaconazole

HCID 66461CAS 79983-71-4
部分構造検索類似構造を探す

基本情報

標準SMILES
CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
InChIKey
STMIIPIFODONDC-UHFFFAOYSA-N
分子式
C14H17Cl2N3O
平均分子量
314.2 g/mol
単同位体質量
313.07486752

概要

2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by hydroxy and 2,4-dichlorophenyl groups. It has a role as a chelator. It is a dichlorobenzene, a tertiary alcohol and a member of triazoles.

名称と識別子

優先名称
Hexaconazole
IUPAC
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol
現地名
rac-(S*)-1-(2,4-ジクロロフェニル)-1-[(1H-1,2,4-トリアゾール-1-イル)メチル]ペンタン-1-オール
英語名
Hexaconazole
分子式
C14H17Cl2N3O
分子量
314.21

名称と別名

Hexaconazole79983-71-4AnvilContafSitaraChlortriafolPP 523DTXSID4034653SX9R3X1FQVPLANETEDTXCID2014653PP-523
名称をさらに表示
アンビルrac-(S*)-1-(2,4-ジクロロフェニル)-1-[(1H-1,2,4-トリアゾール-1-イル)メチル]ペンタン-1-オールrac-(2R*)-2-(2,4-ジクロロフェニル)-1-(1H-1,2,4-トリアゾール-1-イル)-2-ヘキサノールヘキサコナゾール（ＲＳ）－２－（２，４－ジクロロフェニル）－１－（１Ｈ－１，２，４－トリアゾール－１－イル）ヘキサン－２－オールヘキサコナゾール標準品（ＲＳ）２（２，４ジクロロフェニル）１（１Ｈ１，２，４トリアゾル１イル）ヘキサン２オルCS_N-12165-100MG_ヘキサコナゾールヘキサコナゾール標準物質ヘキサコナゾール STANDARDヘキサコナゾール Standard, 100 µg/mL in MeOH2-(2,4-ｼﾞｸﾛﾛﾌｪﾆﾙ)-1-(1H-1,2,4-ﾄﾘｱｿﾞｰﾙ-1- ｲﾙ)-2-ﾍｷｻﾉｰﾙHEXACONAZOL2-PADQZHEXACONZOLE(rs)-2-(2,4-dichlorophenyl)-1-(1h-1,2,4-triazol-1-yl)hexan-2-olCanvilRanvil
PC-10021H-1,2,4-Triazole-1-ethanol, alpha-butyl-alpha-(2,4-dichlorophenyl)-R-154523RefChem:785919CHEBI:81766413-050-7Anvil L2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol

データベース識別子

CAS
79983-71-4
PubChem CID
66461
DTXSID
DTXSID4034653
ChEMBL
CHEMBL1898860
ChEBI
CHEBI:83711
UNII
SX9R3X1FQV
EC Number
413-050-7、616-763-3

物性

構造計算による物性

XLogP
3.7
極性表面積
50.9 Ų
水素結合供与体数
1
水素結合受容体数
3
回転可能結合数
6
重原子数
20

実験および物理化学的性質

Pesticides · 5 件

Pesticides

Fungicides

Active substance -> EU Pesticides database: Not approved

Environmental transformation -> Pesticides (parent, predecessor)

Pesticide (Hexaconazole) -> USDA PDB

LogP3.9
Endocrine DisruptorsPotential endocrine disrupting compound
Collision Cross Section · 2 件

187.0 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4034653]

171.26 Ų [M+H]+ [CCS Type: TW]

物理化学的性質

融点
111 °C · 111°C
沸点
490.3 · 490.3±55.0 °C(Predicted)
比重(密度)
25 · d25 1.29
蒸気圧
1.8 x · 1.8 x l0-6 Pa (20 °C)
屈折率
1.549 · 1.5490 (estimate)
貯蔵温度
Inert atmosphere,Room Temperature

化学的性質

化学的特性Off-White to Pale Yellow Solid

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 4 件

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

2006/797

Status: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/4425

Hexaconazole: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 6 件

Acute Tox. 4 (100%)

Acute Tox. 4 (100%)

Acute toxicity - category 4

Acute toxicity (Oral) - Category 5

Skin sensitization - Category 1B

Acute Tox. 4 *

毒性情報

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
RAIS Toxicity Values · 6 件

0.0025

OPP

0.02

OPP

0.016

OPP

EPA Human Health Benchmarks for Pesticides · 6 件

Hexaconazole

0.0025

71

Females 13-49 yrs

0.02

100

安全データ

wgk
2
rtecs
XZ4803200
ridadr
UN3077 9/PG 3
毒性
LD50 orally in mallard ducks, male rats, female rats: >4000, 2189, 6071 mg/kg; dermally in rats: >2000 mg/kg; LC50 (96 hour) in rainbow trout: >6.7 mg/l (Shephard)
PRTR法
第2種指定化学物質
risk_code
22-43-51/53

化学と産業

用途と製造

UsesThis is a man-made compound that is used as a pesticide.
Use ClassificationEnvironmental transformation -> Pesticides (parent, predecessor)
応用分野 · 2 件

説明Hexaconazole is a broad-spectrum triazole fungicide that inhibits ergosterol biosynthesis via inhibition of the cytochrome P450-dependent 14α-demethylation of lanosterol, which results in disruption of the fungal cell membrane and cell death. It is fungicidal against the powdery mildews B. graminis and S. cucurbitae on cucumber plants in a concentration-dependent manner and is curative against powdery mildew on barley plants when used at a concentration of 6.7 mg/L. It also inhibits growth of R. bataticola and S. rolfsii (ED50s = 6.35 and 1.27 mg/L, respectively). Exogenous application of hexaconazole (15 mg/L) to M. chamomilla plants improves water, proline, and protein contents as well as increases non-enzymatic and enzymatic antioxidant and apigenin-7-glucoside content during a water deficit stress tolerance test. Hexaconazole inhibits the differentiation of mouse embryonic stem cells into cardiomyocytes (EC50 = 16.6 μM). It also induces bone morphological defects in mouse fetuses when administered to pregnant adult females during gestation.

使用Hexaconazole is a systematic fungicide of the triazole class. Hexaconazole has a broad spectrum antifungal activity and is commonly used in the control of apple, coffee and peanut diseases.

上流・下流製品情報

サプライヤー50 社

北京华美互利生物化工010-56205725 · [email protected]
湖北博杰生物科技有限公司0713-2060728 15629612610
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

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