Grundinformationen
- Standard-SMILES
CCOP(=O)(O)OCC- InChIKey
UCQFCFPECQILOL-UHFFFAOYSA-N- Summenformel
- C4H11O4P
- Durchschnittliche Molmasse
- 154,1 g/mol
- Monoisotopische Masse
- 154,03949546
Überblick
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-).
Namen und Bezeichner
- Bevorzugter Name
- Diethyl phosphate
- IUPAC
- diethyl hydrogen phosphate
- Lokaler Name
- Diethylhydrogenphosphat
- Englischer Name
- Diethyl phosphate
- Summenformel
- C4H11O4P
- Molmasse
- 154.1
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- 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
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,3
- Polarare Oberfläche (TPSA)
- 55,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 103
Experimentelle und physikochemische Eigenschaften
Chemical Classes
Other Classes -> Organophosphates, Other
Organophosphate
Organophosphate diesters (OPDE)
Physical Description
Liquid
Colorless clear liquid; [MSDSonline]
Solid
Physikochemische Eigenschaften
- Schmelzpunkt
- 6 °C · 6 °C
- Siedepunkt
- 203 °C · 203 °C
- Dichte
- 1.29 · 1.29
- Brechungsindex
- 1.417 · 1.4170
- Flammpunkt
- 91 °C · 91 °C
- storage temp.
- 2 · Sealed in dry,2-8°C
- Löslichkeit
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- pka
- 1.42 · 1.42±0.50(Predicted)
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to light yellow-orange
- Stabilität
- 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 chemische Informationen
- Phosphoric acid, diethyl ester (598-02-7)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
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)
Toxikologische Informationen
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)
Sicherheitsdaten
- tsca
- TSCA listed
- hs_code
- 29199000
- RTECS-Nr.
- TC0665000
- 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
Chemie und Industrie
Pharmakologische Informationen
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.
Verwendung und Herstellung
General Manufacturing Information
Paint and Coating Manufacturing
Phosphoric acid, diethyl ester: ACTIVE
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
Ergänzende Hinweise
DefinitionChEBI: A dialkyl phosphate having ethyl as the alkyl group.
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