ContaminantDB: Phosphoroselenoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:53:48 UTC

Update Date

2016-11-09 01:21:20 UTC

Accession Number

CHEM035574

Identification

Common Name

Phosphoroselenoic acid

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[p(OH)3Se]	ChEBI
Selenophosphate	ChEBI
Selenophosphoric acid	Generator
Phosphoroselenoate	Generator
Monoselenophosphoric acid	HMDB
SePO3	HMDB
Trihydroxidoselenidophosphorus	HMDB

Chemical Formula

H₃O₃PSe

Average Molecular Mass

160.960 g/mol

Monoisotopic Mass

161.899 g/mol

CAS Registry Number

25758-66-1

IUPAC Name

hydroxy(selanylidene)phosphonous acid

Traditional Name

selenophosphoric acid

SMILES

OP(O)(O)=[Se]

InChI Identifier

InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)

InChI Key

JRPHGDYSKGJTKZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as non-metal selenophosphates. These are inorganic compounds in which the largest oxoanion is selenophosphate, and in which the heaviest atom not in an oxoanion is a non-metal element.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Other mixed metal/non-metal oxoanionic compounds

Sub Class

Non-metal selenophosphates

Direct Parent

Non-metal selenophosphates

Alternative Parents

Not Available

Substituents

Non-metal selenophosphate

Molecular Framework

Not Available

External Descriptors

phosphoric acid derivative (CHEBI:29269 )

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
logP	-1.1	ChemAxon
pKa (Strongest Acidic)	-6.3	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	26.32 m³·mol⁻¹	ChemAxon
Polarizability	7.23 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-1900000000-8bbadba0caff6a2e9bfc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-7c4cc2e6d42e57db69e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9400000000-26abcaf5c7c97fc49c19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-3900000000-93b2ddc3ff356009e71c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-7a29d9af6cc1eab8dbe9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-7a29d9af6cc1eab8dbe9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0900000000-7a29d9af6cc1eab8dbe9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-1f4443872a69e75b6bdb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-080a642c7d3be639b5e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-1900000000-3869630825a1dc7ee071	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-dc2cdaa153ba7c67cfd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-c3c8ecde54e023841cfc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-2900000000-6b17f7962c7285173eb8	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

HMDB0006407

FooDB ID

FDB023234

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

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

ECMDB21449

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Phosphoroselenoic acid (CHEM035574)

Structure for CHEM035574: Phosphoroselenoic acid