ContaminantDB: cis-propenylphosphonic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:11:26 UTC

Update Date

2016-11-09 01:23:07 UTC

Accession Number

CHEM044398

Identification

Common Name

cis-propenylphosphonic acid

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Propenylphosphonic acid, (e)-isomer	MeSH
trans-Propenylphosphonate	MeSH
PPOH	MeSH
Propenylphosphonic acid	MeSH
cis-Propenylphosphonate	MeSH

Chemical Formula

C₃H₇O₃P

Average Molecular Mass

122.060 g/mol

Monoisotopic Mass

122.013 g/mol

CAS Registry Number

25383-06-6

IUPAC Name

[(1Z)-prop-1-en-1-yl]phosphonic acid

Traditional Name

(1Z)-prop-1-en-1-ylphosphonic acid

SMILES

[H]\C(C)=C(/[H])P(O)(O)=O

InChI Identifier

InChI=1S/C3H7O3P/c1-2-3-7(4,5)6/h2-3H,1H3,(H2,4,5,6)/b3-2-

InChI Key

XWCIXXXLOAAWPU-IHWYPQMZSA-N

Chemical Taxonomy

Description

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

Substituents

Organophosphonic acid
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organophosphorus compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	24.2 g/L	ALOGPS
logP	0.15	ALOGPS
logP	-0.28	ChemAxon
logS	-0.7	ALOGPS
pKa (Strongest Acidic)	3.63	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	27.01 m³·mol⁻¹	ChemAxon
Polarizability	9.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-2900000000-7605fb5f668c7ab5c74f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9600000000-269d3789fe73f461c814	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-2179d4f803c5988f9275	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-2900000000-58a8ba1cd1b1e09d5320	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0wb9-8900000000-ecbe7e2eca3866750a0a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01t9-9000000000-3d9f7a28dc52a6e43c0e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6436667

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

cis-propenylphosphonic acid (CHEM044398)

Structure for CHEM044398: cis-propenylphosphonic acid