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Identification
NameTriethyl Phosphate
Accession NumberDB03347  (EXPT03038)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 182.1547
Monoisotopic: 182.07079548
Chemical FormulaC6H15O4P
InChI KeyInChIKey=DQWPFSLDHJDLRL-UHFFFAOYSA-N
InChI
InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3
IUPAC Name
triethyl phosphate
SMILES
CCOP(=O)(OCC)OCC
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganophosphorus Compounds
ClassOrganic Phosphoric Acids and Derivatives
SubclassOrganophosphate Esters
Direct parentOrganophosphate Esters
Alternative parentsOrganic Phosphoric Acids; Polyamines
Substituentspolyamine
Classification descriptionThis compound belongs to the organophosphate esters. These are organic compounds containing phosphoric acid ester functional group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.964
Blood Brain Barrier + 0.9215
Caco-2 permeable - 0.5303
P-glycoprotein substrate Non-substrate 0.7973
P-glycoprotein inhibitor I Non-inhibitor 0.814
P-glycoprotein inhibitor II Non-inhibitor 0.8565
Renal organic cation transporter Non-inhibitor 0.931
CYP450 2C9 substrate Non-substrate 0.8669
CYP450 2D6 substrate Non-substrate 0.8498
CYP450 3A4 substrate Non-substrate 0.604
CYP450 1A2 substrate Non-inhibitor 0.9228
CYP450 2C9 substrate Non-inhibitor 0.8962
CYP450 2D6 substrate Non-inhibitor 0.9403
CYP450 2C19 substrate Non-inhibitor 0.8806
CYP450 3A4 substrate Non-inhibitor 0.9283
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8831
Ames test Non AMES toxic 0.9133
Carcinogenicity Carcinogens 0.802
Biodegradation Not ready biodegradable 0.8418
Rat acute toxicity 2.6232 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.816
hERG inhibition (predictor II) Non-inhibitor 0.9382
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.59e+01 g/lALOGPS
logP0.71ALOGPS
logP1.18ChemAxon
logS-1.1ALOGPS
pKa (strongest basic)-9.1ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count0ChemAxon
polar surface area44.76ChemAxon
rotatable bond count6ChemAxon
refractivity42.34ChemAxon
polarizability17.86ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Karl-Heinz Mitschke, “Preparation of triethyl phosphate.” U.S. Patent US20030100788, issued May 29, 2003.

US20030100788
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound6535
PubChem Substance46508829
ChemSpider6287
ChEBI45927
ChEMBL
HETTEN
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Parathion hydrolase

Kind: protein

Organism: Flavobacterium sp. (strain ATCC 27551)

Pharmacological action: unknown

Components

Name UniProt ID Details
Parathion hydrolase P0A433 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

2. Parathion hydrolase

Kind: protein

Organism: Brevundimonas diminuta

Pharmacological action: unknown

Components

Name UniProt ID Details
Parathion hydrolase P0A434 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:21