Triethyl Phosphate

Identification

Name
Triethyl Phosphate
Accession Number
DB03347  (EXPT03038)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
QIH4K96K7J
CAS number
Not Available
Weight
Average: 182.1547
Monoisotopic: 182.07079548
Chemical Formula
C6H15O4P
InChI Key
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UParathion hydrolaseNot AvailableFlavobacterium sp. (strain ATCC 27551)
UParathion hydrolaseNot AvailableBrevundimonas diminuta
UCellular tumor antigen p53Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

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

US20030100788
General References
Not Available
External Links
PubChem Compound
6535
PubChem Substance
46508829
ChemSpider
6287
ChEBI
45927
ChEMBL
CHEMBL1236251
HET
TEN
PDB Entries
1eyw

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-0a7j-4900000000-894df777670b58419247
GC-MS Spectrum - EI-BGC-MSsplash10-0532-8900000000-5acc75fe70600fe19b5d
GC-MS Spectrum - EI-BGC-MSsplash10-0a7j-8900000000-9871621786b679c65e3a
GC-MS Spectrum - EI-BGC-MSsplash10-0a6r-2900000000-eb05137dc5cbb6f29864
GC-MS Spectrum - EI-BGC-MSsplash10-0a7j-8900000000-71882ad05d1388e48be8
Mass Spectrum (Electron Ionization)MSsplash10-057j-9600000000-a004213baf38b768172e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a6r-0900000000-0c3899f29b11be32dfc8
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004i-0900000000-ae8add95f19d3750f1cd
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004i-0900000000-c6b2471eaa420465bd83
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-002b-7900000000-efc6645c041276635924
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-002b-9700000000-5de2f06517006fbcf78f
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0002-9100000000-00d739ba83d89a68ea86
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0002-9000000000-2d8ebec97ae0e8529d98
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0002-9000000000-feef589f8708b6c4dec9
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0002-9000000000-8efdbe9b77f50ba543db
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0002-9500000000-7cb4e44b33adabcaf7bf
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphoric acids and derivatives
Sub Class
Phosphate esters
Direct Parent
Trialkyl phosphates
Alternative Parents
Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Trialkyl phosphate / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
trialkyl phosphate (CHEBI:45927) / a small molecule (CPD-3703)

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...
Gene Name
opd
Uniprot ID
P0A433
Uniprot Name
Parathion hydrolase
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
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 of the insecticide paraoxon at a rate approaching the diffusion limit and thus appears to be optimally evolved for utilizing this synthetic substrate.
Specific Function
Aryldialkylphosphatase activity
Gene Name
opd
Uniprot ID
P0A434
Uniprot Name
Parathion hydrolase
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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Not Available
Specific Function
Not Available
Gene Name
TP53
Uniprot ID
P04637
Uniprot Name
Cellular tumor antigen p53
Molecular Weight
43652.79 Da
References
  1. Li F, Cao L, Li X, Li N, Wang Z, Wu H: Affinities of organophosphate flame retardants to tumor suppressor gene p53: an integrated in vitro and in silico study. Toxicol Lett. 2015 Jan 22;232(2):533-41. doi: 10.1016/j.toxlet.2014.12.006. Epub 2014 Dec 12. [PubMed:25510514]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:33