ContaminantDB: Superoxide

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:40:56 UTC

Update Date

2016-11-09 01:21:18 UTC

Accession Number

CHEM035350

Identification

Common Name

Superoxide

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(O2)(.-)	ChEBI
Dioxide(1-)	ChEBI
Hyperoxid	ChEBI
Hyperoxide	ChEBI
O2(.-)	ChEBI
O2(-)	ChEBI
Superoxide anion	ChEBI
Superoxide anion radical	ChEBI
Superoxide radical	ChEBI
Superoxide radical anion	ChEBI
Superoxyde	ChEBI
Superoxides	MeSH
Dioxidanidyl	HMDB

Chemical Formula

O₂

Average Molecular Mass

31.999 g/mol

Monoisotopic Mass

31.990 g/mol

CAS Registry Number

11062-77-4

IUPAC Name

oxidanidyloxidanyl

Traditional Name

superoxide

SMILES

[O][O-]

InChI Identifier

InChI=1S/HO2/c1-2/h1H/p-1

InChI Key

OUUQCZGPVNCOIJ-UHFFFAOYSA-M

Chemical Taxonomy

Description

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

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal superoxides

Direct Parent

Non-metal superoxides

Alternative Parents

Inorganic oxides

Substituents

Non-metal superoxide
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

reactive oxygen species (CHEBI:18421 )
inorganic radical anion (CHEBI:18421 )
diatomic oxygen (CHEBI:18421 )
oxygen radical (CHEBI:18421 )

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	-0.36	ChemAxon
pKa (Strongest Acidic)	5.8	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	2.89 m³·mol⁻¹	ChemAxon
Polarizability	1.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-a9a93dd42f2cfa0b34c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-a9a93dd42f2cfa0b34c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-a9a93dd42f2cfa0b34c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-5e864878b295db174473	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-5e864878b295db174473	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-5e864878b295db174473	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-a5bd793545bcb46f0385	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-a5bd793545bcb46f0385	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-a5bd793545bcb46f0385	Spectrum