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Identification
NameTriethyl Phosphate
Accession NumberDB03347  (EXPT03038)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 182.1547
Monoisotopic: 182.07079548
Chemical FormulaC6H15O4P
InChI KeyDQWPFSLDHJDLRL-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains.
KingdomOrganic compounds
Super ClassOrganophosphorus compounds
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentTrialkyl phosphates
Alternative Parents
Substituents
  • Trialkyl phosphate
  • Organic phosphate
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.964
Blood Brain Barrier+0.9215
Caco-2 permeable-0.5303
P-glycoprotein substrateNon-substrate0.7973
P-glycoprotein inhibitor INon-inhibitor0.814
P-glycoprotein inhibitor IINon-inhibitor0.8565
Renal organic cation transporterNon-inhibitor0.931
CYP450 2C9 substrateNon-substrate0.8669
CYP450 2D6 substrateNon-substrate0.8498
CYP450 3A4 substrateNon-substrate0.604
CYP450 1A2 substrateNon-inhibitor0.9228
CYP450 2C9 substrateNon-inhibitor0.8962
CYP450 2D6 substrateNon-inhibitor0.9403
CYP450 2C19 substrateNon-inhibitor0.8806
CYP450 3A4 substrateNon-inhibitor0.9283
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8831
Ames testNon AMES toxic0.9133
CarcinogenicityCarcinogens 0.802
BiodegradationNot ready biodegradable0.8418
Rat acute toxicity2.6232 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.816
hERG inhibition (predictor II)Non-inhibitor0.9382
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility15.9 mg/mLALOGPS
logP0.71ALOGPS
logP1.18ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-9.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity42.34 m3·mol-1ChemAxon
Polarizability17.86 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS1D NMR
References
Synthesis Reference

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

US20030100788
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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

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