ContaminantDB: Hydrogen sulfite

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:26:23 UTC

Update Date

2016-11-09 01:21:14 UTC

Accession Number

CHEM035040

Identification

Common Name

Hydrogen sulfite

Class

Small Molecule

Description

Food additive listed on the EAFUS Food Additive Database (Jan. 2001) Sulfite (not to be confused with Sulfuric acid) is the chemical compound with the formula H2SO3. There is no evidence that Sulfite exists in solution, but the molecule has been detected in the gas phase. The conjugate bases of this elusive acid are, however, common anions, bisulfite (or hydrogensulfite) and sulfite. Aqueous solutions of sulfur dioxide, which sometimes are referred to as Sulfite are used as reducing agents and as disinfectants, as are solutions of bisulfite and sulfite salts. They are also mild bleaches, and are used for materials which may be damaged by chlorine-containing bleaches.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[SO(OH)2]	ChEBI
Acide sulfureux	ChEBI
Acido sulfuroso	ChEBI
H2SO3	ChEBI
S(O)(OH)2	ChEBI
Schweflige saeure	ChEBI
Sulphurous acid	ChEBI
Sulfurous acid	Kegg
Acide sulphureux	Generator
Acido sulphuroso	Generator
Sulphite	Generator
Sulfur dioxide solution	HMDB
Sulfuric(IV) acid (H2SO3)	HMDB
Hydrogen sulfite	HMDB
Sulfite	ChEBI

Chemical Formula

HO₃S

Average Molecular Mass

81.071 g/mol

Monoisotopic Mass

80.965 g/mol

CAS Registry Number

15181-46-1

IUPAC Name

sulfurous acid

Traditional Name

sulfurous acid

SMILES

OS([O-])=O

InChI Identifier

InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1

InChI Key

LSNNMFCWUKXFEE-UHFFFAOYSA-M

Chemical Taxonomy

Description

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

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Non-metal oxoanionic compounds

Sub Class

Non-metal sulfites

Direct Parent

Non-metal sulfites

Alternative Parents

Inorganic oxides

Substituents

Non-metal sulfite
Inorganic oxide

Molecular Framework

Not Available

External Descriptors

sulfur oxoacid (CHEBI:48854 )
a small molecule (H2SO3 )

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	-1.2	ChemAxon
pKa (Strongest Acidic)	1.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	12.33 m³·mol⁻¹	ChemAxon
Polarizability	5.76 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	splash10-001i-9000000000-6e01fa26fbebd72ad6ac	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0ue9-9000000000-f7ae469c0c0eb80e5bb9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-001i-9300000000-8bbaba610a5e9ef617fe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0udi-9300000000-460847a9238bf81b4b9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-0d5af2beca96b50eac8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-42884a642ace9e213e65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01q9-9000000000-5357c61e80aaefe2133c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-a7737b78e8d12bda4559	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-1920e0308a2b8b74a3f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-1920e0308a2b8b74a3f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-a6fb8cd4d3dc149be309	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-a6fb8cd4d3dc149be309	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-a6fb8cd4d3dc149be309	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-95d8eaf2b829c52ced6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-2c4a3db8921d94d7f526	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-2c4a3db8921d94d7f526	Spectrum