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Identification
NameTriethyl Phosphate
Accession NumberDB03347  (EXPT03038)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIIQIH4K96K7J
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
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
Related Articles
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 inhibitorNon-inhibitor0.8962
CYP450 2D6 inhibitorNon-inhibitor0.9403
CYP450 2C19 inhibitorNon-inhibitor0.8806
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
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
Spectra
Spectrum TypeDescriptionSplash Key
MSMass Spectrum (Electron Ionization)splash10-057j-9600000000-a004213baf38b768172eView in MoNA
1D NMR1H NMR SpectrumNot Available
1D NMR13C NMR SpectrumNot Available
References
Synthesis Reference

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

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

Targets

Kind
Protein
Organism
Flavobacterium sp. (strain ATCC 27551)
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Has an unusual substrate specificity for synthetic organophosphate triesters and phosphorofluoridates. All of the phosphate triesters found to be substrates are synthetic compounds. The identity of any naturally occurring substrate for the enzyme is unknown. Has no detectable activity with phosphate monoesters or diesters and no activity as an esterase or protease. It catalyzes the hydrolysis o...
Gene Name:
opd
Uniprot ID:
P0A433
Molecular Weight:
39003.24 Da
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:17139284 ]
  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:17016423 ]
Kind
Protein
Organism
Brevundimonas diminuta
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Has an unusual substrate specificity for synthetic organophosphate triesters and phosphorofluoridates. All of the phosphate triesters found to be substrates are synthetic compounds. The identity of any naturally occurring substrate for the enzyme is unknown. Has no detectable activity with phosphate monoesters or diesters and no activity as an esterase or protease. It catalyzes the hydrolysis o...
Gene Name:
opd
Uniprot ID:
P0A434
Molecular Weight:
39003.24 Da
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:10592235 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23