ContaminantDB: Arsenite

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

Record Information

Version

1.0

Creation Date

2016-05-26 20:35:04 UTC

Update Date

2016-11-09 01:22:14 UTC

Accession Number

CHEM040373

Identification

Common Name

Arsenite

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[As(OH)3]	ChEBI
Arsenic trioxide	ChEBI
Arsorous acid	ChEBI
As(OH)3	ChEBI
H3AsO3	ChEBI
TRIHYDROXYARSENITE(III)	ChEBI

Chemical Formula

AsO₃

Average Molecular Mass

122.920 g/mol

Monoisotopic Mass

122.906 g/mol

CAS Registry Number

15502-74-6

IUPAC Name

arsorous acid

Traditional Name

arsenite

SMILES

[O-][As]([O-])[O-]

InChI Identifier

InChI=1S/AsO3/c2-1(3)4/q-3

InChI Key

OWTFKEBRIAXSMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as miscellaneous arsenites. These are inorganic compounds in which the largest metallic oxoanion is arsenite, to which either no atom or a non metal atom is bonded.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Miscellaneous mixed metal/non-metals

Sub Class

Miscellaneous metallic oxoanionic compounds

Direct Parent

Miscellaneous arsenites

Alternative Parents

Substituents

Arsenite
Trivalent inorganic arsenic compound
Inorganic salt
Inorganic metalloid salt
Inorganic arsenic compound

Molecular Framework

Not Available

External Descriptors

arsenic oxoacid (CHEBI:49900 )

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	-0.86	ChemAxon
pKa (Strongest Acidic)	6.84	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	7.69 m³·mol⁻¹	ChemAxon
Polarizability	6.27 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	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-26c04713335c396980e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-982efae6163f8706efe3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-1900000000-1ccde29b5404c5ce889b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-362cd1f7701cf877d421	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-2bdaffd6d6a5f68f6df3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-0900000000-734f18bf77d9e82629a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-0862d6b162ac411c8e62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-0862d6b162ac411c8e62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-0900000000-47bf90203531e4fd9113	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-a21d5b005c1abb884363	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-73c159fe29edb2c97d39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0900000000-9151250013cd13e9dbd7	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

DB04456

HMDB ID

HMDB0011620

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

Arsenous acid

Chemspider ID

Not Available

ChEBI ID

49900

PubChem Compound ID

545

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

ECMDB21309

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Arsenite (CHEM040373)

Structure for CHEM040373: Arsenite