Ethyl Dihydrogen Phosphate

Identification

Name
Ethyl Dihydrogen Phosphate
Accession Number
DB03822  (EXPT01327)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
BMH1WT204A
CAS number
Not Available
Weight
Average: 126.0483
Monoisotopic: 126.008195224
Chemical Formula
C2H7O4P
InChI Key
ZJXZSIYSNXKHEA-UHFFFAOYSA-N
InChI
InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5)
IUPAC Name
ethoxyphosphonic acid
SMILES
CCOP(O)(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UParathion hydrolaseNot AvailableFlavobacterium sp. (strain ATCC 27551)
UCholinesteraseNot 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

General References
Not Available
External Links
Human Metabolome Database
HMDB12228
PubChem Compound
74190
PubChem Substance
46508637
ChemSpider
66799
ChEBI
42383
HET
EFS
PDB Entries
1p6b / 1xlv / 2wsl / 3cak / 5hf6 / 5hf8

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 Solubility29.0 mg/mLALOGPS
logP-0.27ALOGPS
logP-0.29ChemAxon
logS-0.64ALOGPS
pKa (Strongest Acidic)1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.88 m3·mol-1ChemAxon
Polarizability9.82 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.701
Blood Brain Barrier+0.907
Caco-2 permeable-0.6777
P-glycoprotein substrateNon-substrate0.7351
P-glycoprotein inhibitor INon-inhibitor0.9305
P-glycoprotein inhibitor IINon-inhibitor0.9694
Renal organic cation transporterNon-inhibitor0.9439
CYP450 2C9 substrateNon-substrate0.7929
CYP450 2D6 substrateNon-substrate0.8553
CYP450 3A4 substrateNon-substrate0.6873
CYP450 1A2 substrateNon-inhibitor0.9297
CYP450 2C9 inhibitorNon-inhibitor0.8874
CYP450 2D6 inhibitorNon-inhibitor0.9265
CYP450 2C19 inhibitorNon-inhibitor0.8892
CYP450 3A4 inhibitorNon-inhibitor0.9661
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9518
Ames testNon AMES toxic0.7867
CarcinogenicityCarcinogens 0.595
BiodegradationNot ready biodegradable0.6731
Rat acute toxicity1.9276 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9323
hERG inhibition (predictor II)Non-inhibitor0.9312
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
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphoric acids and derivatives
Sub Class
Phosphate esters
Direct Parent
Monoalkyl phosphates
Alternative Parents
Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Monoalkyl phosphate / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
monoalkyl phosphate (CHEBI:42383)

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
Human
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name
BCHE
Uniprot ID
P06276
Uniprot Name
Cholinesterase
Molecular Weight
68417.575 Da

Enzymes

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name
BCHE
Uniprot ID
P06276
Uniprot Name
Cholinesterase
Molecular Weight
68417.575 Da

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:33