기본 정보
- 표준 SMILES
CCOP(=O)(O)OCC- InChIKey
UCQFCFPECQILOL-UHFFFAOYSA-N- 분자식
- C4H11O4P
- 평균 분자량
- 154.1 g/mol
- 단동위원소 질량
- 154.03949546
개요
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-).
이름 및 식별자
- 우선 이름
- Diethyl phosphate
- IUPAC
- diethyl hydrogen phosphate
- 영어명
- Diethyl phosphate
- 분자식
- C4H11O4P
- 분자량
- 154.1
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- 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
물성
구조 계산 물성
- XLogP
- -0.3
- 극성 표면적
- 55.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 103
실험 및 물리화학적 성질
Chemical Classes
Other Classes -> Organophosphates, Other
Organophosphate
Organophosphate diesters (OPDE)
Physical Description
Liquid
Colorless clear liquid; [MSDSonline]
Solid
물리화학적 성질
- 녹는점
- 6 °C · 6 °C
- 끓는 점
- 203 °C · 203 °C
- 밀도
- 1.29 · 1.29
- 굴절률
- 1.417 · 1.4170
- 인화점
- 91 °C · 91 °C
- 저장 조건
- 2 · Sealed in dry,2-8°C
- 용해도
- 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 1.42 · 1.42±0.50(Predicted)
- 물리적 상태
- 액체
- 색상
- 투명한 무색~연황색~주황색
- 안정성
- 수분에 민감한
- 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
- Phosphoric acid, diethyl ester (598-02-7)
화학적 성질
clear colorless to light yellow-orange liquid
안전 및 규제
GHS 분류
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.
유해성 정보
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)
독성 정보
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)
안전 데이터
- tsca
- TSCA listed
- rtecs
- TC0665000
- HS 번호
- 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
- 기존화학 물질
- KE-10510
화학 및 산업
약리 정보
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.
용도 및 제조
General Manufacturing Information
Paint and Coating Manufacturing
Phosphoric acid, diethyl ester: ACTIVE
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A dialkyl phosphate having ethyl as the alkyl group.
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