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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 103
実験および物理化学的性質
Chemical Classes
Other Classes -> Organophosphates, Other
Organophosphate
Organophosphate diesters (OPDE)
Physical Description
Liquid
Colorless clear liquid; [MSDSonline]
Solid
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
- 溶解性
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- 酸解離定数(Pka)
- 1.42 · 1.42±0.50(Predicted)
- 外見
- 液体
- 色
- 無色透明~淡黄橙色
- 安定性
- Moisture Sensitive
- InChI
- InChI=1S/C4H11O4P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3,(H,5,6)
- InChIKey
- UCQFCFPECQILOL-UHFFFAOYSA-N
- SMILES
- P(O)(OCC)(OCC)=O
- EPAの化学物質情報
- Phosphoric acid, diethyl ester (598-02-7)
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
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
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)
毒性情報
Toxicity Summary
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)
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
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
General Manufacturing Information
Paint and Coating Manufacturing
Phosphoric acid, diethyl ester: ACTIVE
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
補足説明
定義ChEBI: A dialkyl phosphate having ethyl as the alkyl group.
関連反応
関連ノート
読み込み中…