HCID91673

Etaconazole

1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

C14H15Cl2N3O2328.2 g/molCAS 60207-93-4

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IDENTITY

结构与身份

标准SMILES: CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIKey: DWRKFAJEBUWTQM-UHFFFAOYSA-N
分子式: C14H15Cl2N3O2
平均分子量: 328.2 g/mol
单同位素质量: 327.0541321

COMPUTED

结构计算性质

已同步

XLogP: 3
极性表面积: 49.2 Å²
氢键供体: 0
氢键受体: 4
可旋转键: 4
重原子: 21
形式电荷: 0
复杂度: 363

PROPERTIES

实验与物化性质

来源：PubChem

Kovats Retention Index

2210.5；2218.9

2261.6；2253.9

Collision Cross Section

175.4 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID2041913]；174.1 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2041913]；189.3 Å² [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID2041913]

GHS

GHS分类

来源：PubChem

GHS Classification

This chemical does not meet GHS hazard criteria for 9.4% (3 of 32) of reports.

H411 (87.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

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

Aggregated GHS information provided per 32 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 3 of 32 reports by companies.；There are 2 notifications provided by 29 of 32 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

HAZARDS

危害信息

来源：PubChem

Other Safety Information

IMAP assessments - 1H-1,2,4-Triazole, 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-: Human health tier I assessment；IMAP assessments - 1H-1,2,4-Triazole, 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-: Environment tier I assessment

Hazard Classes and Categories

Aquatic Chronic 2 (87.5%)

ALIASES

名称与别名

共 50 条

Etaconazole60207-93-4SonaxCGA 64251DTXSID20419133MT15AE9VGCGA-642511-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole1-((2-(2,4-Dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-triazoleCHEBI:4874DTXCID00219131-{[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole1H-1,2,4-Triazole, 1-((2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl)methyl)-1H-1,2,4-Triazole, 1-[[2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1-((2-(2,4-dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl)methyl)-1,2,4-triazoleRefChem:591345262-107-0630-449-3EtaconazolBenit

REACTIONS

参与反应

2 条

uspto-grants-1989_05 · 10.6084/m9.figshare.5104873.v1 · US04835100

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Training data from https://doi.org/10.1039/C8SC04228D (10/10) · 10.1039/C8SC04228D

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