ContaminantDB: selenate

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

Record Information

Version

1.0

Creation Date

2016-05-27 02:01:51 UTC

Update Date

2016-11-09 01:22:40 UTC

Accession Number

CHEM042401

Identification

Common Name

selenate

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[SeO2(OH)2]	ChEBI
H2SEO4	ChEBI
Selenic acid	Kegg
Acid, selenic	HMDB
Ammonium selenate	HMDB
Potassium selenate	HMDB
Selenate, ammonium	HMDB
Selenate, calcium	HMDB
Selenate, monosodium	HMDB
Selenic acid, ammonium salt	HMDB
Magnesium selenate	HMDB
Selenate, potassium	HMDB
Selenate, sodium	HMDB
Calcium selenate	HMDB
Selenic acid, potassium salt	HMDB
Monosodium selenate	HMDB
Selenate, magnesium	HMDB
Selenic acid, monosodium salt	HMDB
Selenic acid, calcium salt	HMDB
Selenic acid, disodium salt, 75Se-labeled	HMDB
Selenic acid, disodium salt, decahydrate	HMDB
Sodium selenate	HMDB
Selenate, disodium	HMDB
Selenic acid, diammonium salt	HMDB
Disodium selenate	HMDB
Selenic acid, magnesium salt	HMDB
Selenate	Generator

Chemical Formula

O₄Se

Average Molecular Mass

142.960 g/mol

Monoisotopic Mass

143.896 g/mol

CAS Registry Number

Not Available

IUPAC Name

selenic acid

Traditional Name

selenic acid

SMILES

[O-][Se]([O-])(=O)=O

InChI Identifier

InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2

InChI Key

QYHFIVBSNOWOCQ-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as non-metal selenates. These are inorganic non-metallic compounds containing a selenate as its largest oxoanion.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Other mixed metal/non-metal oxoanionic compounds

Sub Class

Non-metal selenates

Direct Parent

Non-metal selenates

Alternative Parents

Inorganic oxides

Substituents

Non-metal selenate
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

selenium oxoacid (CHEBI:18170 )
a cation (SELENATE )

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	-1.6	ChemAxon
pKa (Strongest Acidic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	21.13 m³·mol⁻¹	ChemAxon
Polarizability	6.65 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	splash10-004i-0900000000-ccdf5bc6c2baca2f243e	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, Positive	splash10-0002-0900000000-ce27aa482e96edc8d2c3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-a8b1c495851747f01491	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-1900000000-5aea84da45d6f46389b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-b27e0c5103000de8e548	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1900000000-5e615f49bdaf4a1a74a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-30844102eaffa8a1b188	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004j-0900000000-f71f6438bb09d2a59549	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-5aa9668d806351732312	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0900000000-2b9d52a8e3e5909433c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-23026c34ab11347c39d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-23026c34ab11347c39d4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-23026c34ab11347c39d4	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

HMDB0062761

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

Selenic acid

Chemspider ID

Not Available

ChEBI ID

18170

PubChem Compound ID

1089

Kegg Compound ID

C05697

YMDB ID

Not Available

ECMDB ID

ECMDB23788

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Jager T, Drexler H, Goen T: Human metabolism and renal excretion of selenium compounds after oral ingestion of sodium selenate dependent on trimethylselenium ion (TMSe) status. Arch Toxicol. 2016 Jan;90(1):149-58. doi: 10.1007/s00204-014-1380-x. Epub 2014 Oct 2.

selenate (CHEM042401)

Structure for CHEM042401: selenate