NAV

Phosphonoacetaldehyde

Identification

Generic Name
Phosphonoacetaldehyde
DrugBank Accession Number
DB03174
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 124.0325
Monoisotopic: 123.99254516
Chemical Formula
C2H5O4P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPhosphonoacetaldehyde hydrolaseNot AvailableBacillus cereus
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
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interactions in your software
Calcium carbimideThe risk or severity of adverse effects can be increased when Calcium carbimide is combined with Phosphonoacetaldehyde.
DisulfiramThe risk or severity of adverse effects can be increased when Disulfiram is combined with Phosphonoacetaldehyde.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic phosphonic acids and derivatives
Sub Class
Organic phosphonic acids
Direct Parent
Organic phosphonic acids
Alternative Parents
Organopnictogen compounds / Organophosphorus compounds / Organic oxides / Hydrocarbon derivatives / Aldehydes
Substituents
Aldehyde / Aliphatic acyclic compound / Carbonyl group / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Organophosphonic acid / Organophosphorus compound / Organopnictogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
phosphonic acids (CHEBI:18124)
Affected organisms
Not Available

Chemical Identifiers

UNII
VPZ8FR5BMZ
CAS number
Not Available
InChI Key
YEMKIGUKNDOZEG-UHFFFAOYSA-N
InChI
InChI=1S/C2H5O4P/c3-1-2-7(4,5)6/h1H,2H2,(H2,4,5,6)
IUPAC Name
(2-oxoethyl)phosphonic acid
SMILES
OP(O)(=O)CC=O

References

General References
Not Available
KEGG Compound
C03167
PubChem Compound
490
PubChem Substance
46504576
ChemSpider
476
ChEBI
18124
PDBe Ligand
POA
PDB Entries
1m32 / 1sww / 4i3u / 4i3v / 5dvp

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility23.2 mg/mLALOGPS
logP-1.1ALOGPS
logP-1.9Chemaxon
logS-0.73ALOGPS
pKa (Strongest Acidic)1.69Chemaxon
pKa (Strongest Basic)-7.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area74.6 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity22.71 m3·mol-1Chemaxon
Polarizability8.75 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8005
Blood Brain Barrier+0.9574
Caco-2 permeable-0.7711
P-glycoprotein substrateNon-substrate0.7785
P-glycoprotein inhibitor INon-inhibitor0.9548
P-glycoprotein inhibitor IINon-inhibitor0.9839
Renal organic cation transporterNon-inhibitor0.95
CYP450 2C9 substrateNon-substrate0.8162
CYP450 2D6 substrateNon-substrate0.8464
CYP450 3A4 substrateNon-substrate0.719
CYP450 1A2 substrateNon-inhibitor0.9307
CYP450 2C9 inhibitorNon-inhibitor0.9361
CYP450 2D6 inhibitorNon-inhibitor0.927
CYP450 2C19 inhibitorNon-inhibitor0.9359
CYP450 3A4 inhibitorNon-inhibitor0.9308
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9904
Ames testNon AMES toxic0.8604
CarcinogenicityCarcinogens 0.5727
BiodegradationNot ready biodegradable0.643
Rat acute toxicity1.9629 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.92
hERG inhibition (predictor II)Non-inhibitor0.9683
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-MSsplash10-0089-9400000000-94bb02803b93b2d7a4ca
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-2d8bbec86c3c184c56eb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-dcadbd11b415f3676beb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-4814bf7ecf23256b70eb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-06434c99d43529107060
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-9000000000-e39d15227eeb0ab17f7b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-9000000000-00ecb62038ac7aceb00d
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-118.0909603
predicted
DarkChem Lite v0.1.0
[M-H]-116.94209
predicted
DeepCCS 1.0 (2019)
[M+H]+120.9351603
predicted
DarkChem Lite v0.1.0
[M+H]+119.77456
predicted
DeepCCS 1.0 (2019)
[M+Na]+117.6487603
predicted
DarkChem Lite v0.1.0
[M+Na]+128.07785
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Phosphonoacetaldehyde hydrolase
Kind
Protein
Organism
Bacillus cereus
Pharmacological action
Unknown
General Function
Phosphonoacetaldehyde hydrolase activity
Specific Function
Involved in phosphonate degradation.
Gene Name
phnX
Uniprot ID
O31156
Uniprot Name
Phosphonoacetaldehyde hydrolase
Molecular Weight
30059.425 Da

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52