りん酸O,O-ジエチル

Diethyl phosphate

HCID 654CAS 51501-07-6

基本情報

標準SMILES
CCOP(=O)(O)OCC
InChIKey
UCQFCFPECQILOL-UHFFFAOYSA-N
分子式
C4H11O4P
平均分子量
154.1 g/mol
単同位体質量
154.03949546

概要

Diethyl hydrogen phosphate is a dialkyl phosphate having ethyl as the alkyl group. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a conjugate acid of a diethylphosphate(1-).

名称と識別子

優先名称
Diethyl phosphate
IUPAC
diethyl hydrogen phosphate
現地名
りん酸O,O-ジエチル
英語名
Diethyl phosphate
分子式
C4H11O4P
分子量
154.1

名称と別名

diethyl hydrogen phosphateDiethyl phosphate598-02-7Diethyl acid phosphatediethylphosphatephosphoric acid, diethyl esterdiethoxyphosphinic acidO,O-Diethyl hydrogen phosphateEthyl phosphate, di-Ethyl phosphate, (ETO)2(HO)PODTXSID1044699W0QQU4CAB7
名称をさらに表示
りん酸O,O-ジエチルりん酸ジエチルりん酸水素ジエチルジエチルホスファートジエチルりん酸 (100 ΜG/ML IN MEOH)りん酸ジエチル (MONO- & DI-) , 100 UG/ML IN MEOHジエチルりん酸, 100 µg/mL in MeOHりん酸ジエチル (mono- & di-), 100 µg/mL in Methanolジエトキシホスフィン酸IETHYLPHOSPHATEdi-ethylphosphatETHYLACIDPHOSPHATEO,O-DIETHYLPHOSPHATEdiethylacidphosphatediethylphosphoricacidDiethyl phosphate,98%
CHEBI:27708NSC-97178RefChem:587273DTXCID9024699DTXCID20820146209-912-5DTXSID10872492Phosphoric acid diethyl ester

データベース識別子

CAS
51501-07-6、52932-96-4、53397-17-4、598-02-7
PubChem CID
654
DTXSID
DTXSID1044699
ChEMBL
CHEMBL1232324
ChEBI
CHEBI:27708
UNII
W0QQU4CAB7
EC Number
209-912-5
Nikkaji
J1.649G

物性

構造計算による物性

XLogP
-0.3
極性表面積
55.8 Ų
水素結合供与体数
1
水素結合受容体数
4
回転可能結合数
4
重原子数
9

実験および物理化学的性質

Chemical Classes · 3 件

Other Classes -> Organophosphates, Other

Organophosphate

Organophosphate diesters (OPDE)

SpringerMaterials PropertiesOptical coefficient
Physical Description · 3 件

Liquid

Colorless clear liquid; [MSDSonline]

Solid

Collision Cross Section129.2 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1044699]

物理化学的性質

融点
6 °C · 6 °C
沸点
203 °C · 203 °C
比重(密度)
1.29 · 1.29
屈折率
1.417 · 1.4170
闪点
91 °C · 91 °C
貯蔵温度
2 · Sealed in dry,2-8°C

化学的性質

化学的特性clear colorless to light yellow-orange liquid

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 44% (37 of 84) of reports.

Warning

H315 (56%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 84 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Hazard Traits - Developmental Toxicity; Neurotoxicity

Phosphoric acid, diethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Phosphoric acid, diethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Hazards SummaryAn irritant; [MSDSonline]
Hazard Classes and CategoriesSkin Irrit. 2 (56%)

毒性情報

Toxicity Summary · 1 件

S-Ethylisothiouronium diethylphosphate is a specific inhibitor of inducible NO synthase on hepatic NO production level. S-Ethylisothiouronium diethylphosphate affects systemic hemodynamic indices in the following way: the peripheral vascular resistance increases, the stroke volume and central blood volume increase, and the work of the left ventricle improves. (Wikipedia)

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

安全データ

tsca
TSCA listed
rtecs
TC0665000
hs_code
29199000
risk_code
36/37/38-39/23/24/25-23/24/25-11
hazard_code
Xi,T,F
safety_code
37/39-26-36-45-36/37-16-7

化学と産業

薬理情報

Metabolism/Metabolites · 2 件

Diethyl phosphorothioate is a known human metabolite of Diazoxon, Chlorpyrifos-oxon, and Chlorpyrifos.

Metabolism of organophosphates occurs principally by oxidation, by hydrolysis via esterases and by reaction with glutathione. Demethylation and glucuronidation may also occur. Oxidation of organophosphorus pesticides may result in moderately toxic products. In general, phosphorothioates are not directly toxic but require oxidative metabolism to the proximal toxin. The glutathione transferase reactions produce products that are, in most cases, of low toxicity. Paraoxonase (PON1) is a key enzyme in the metabolism of organophosphates. PON1 can inactivate some organophosphates through hydrolysis. PON1 hydrolyzes the active metabolites in several organophosphates insecticides as well as, nerve agents such as soman, sarin, and VX. The presence of PON1 polymorphisms causes there to be different enzyme levels and catalytic efficiency of this esterase, which in turn suggests that different individuals may be more susceptible to the toxic effect of organophosphate exposure.

用途と製造

UsesThis is a man-made compound that is used as a pesticide.
U.S. Production2023: 41,165 lb
Consumer UsesSurfactant (surface active agent)
Industry UsesSurfactant (surface active agent)
General Manufacturing Information · 2 件

Paint and Coating Manufacturing

Phosphoric acid, diethyl ester: ACTIVE

サプライヤー50 社

阿诺西(上海)生物技术有限公司400-1107768 15058188853 · [email protected]
BEIJING SJAR TECHNOLOGY DEVELOPMENT CO., LTD.+86-18600796368 · [email protected]
盐城通铭生物科技有限公司15195160625 · [email protected]
艾吉析科技(上海)有限公司17717235263 · [email protected]
广州纳珑化工有限公司13192879270; 13192879270 · [email protected]

補足説明

定義ChEBI: A dialkyl phosphate having ethyl as the alkyl group.

関連反応

8 件

関連ノート

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