ContaminantDB: Chlorite

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

Record Information

Version

1.0

Creation Date

2016-05-20 14:54:37 UTC

Update Date

2016-10-28 10:01:07 UTC

Accession Number

CHEM015922

Identification

Common Name

Chlorite

Class

Small Molecule

Description

Contaminant Sources

Disinfection Byproducts
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[ClO2](-)	HMDB
ClO2(-)	HMDB
Dioxidochlorate	HMDB
Sodium chlorite	HMDB

Chemical Formula

ClO₂

Average Molecular Mass

67.452 g/mol

Monoisotopic Mass

66.959 g/mol

CAS Registry Number

Not Available

IUPAC Name

dihydroxychloranium

Traditional Name

dihydroxychloranium

SMILES

[O-][Cl]=O

InChI Identifier

InChI=1S/ClHO2/c2-1-3/h(H,2,3)/p-1

InChI Key

QBWCMBCROVPCKQ-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as other non-metal halides. These are inorganic compounds containing 'other non-metals' and halogen.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Other non-metal halides

Sub Class

Not Available

Direct Parent

Other non-metal halides

Alternative Parents

Not Available

Substituents

Other non-metal halide

Molecular Framework

Not Available

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	571 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	0.095	ChemAxon
logS	0.74	ALOGPS
pKa (Strongest Acidic)	12.22	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	11.27 m³·mol⁻¹	ChemAxon
Polarizability	4.81 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	splash10-014i-9000000000-0147514db3f7eccb2cf9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-0f8038a28dc4a08ea0ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-374bb10857e9ea5b3694	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-8b8d0c8fa2c8cb8134c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9000000000-8b8d0c8fa2c8cb8134c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-8b8d0c8fa2c8cb8134c9	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

HMDB0002077

FooDB ID

FDB022834

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Chlorite (CHEM015922)

Structure for CHEM015922: Chlorite