Record Information
Version1.0
Creation date2010-04-08 22:11:50 UTC
Update date2018-05-29 01:18:50 UTC
Primary IDFDB015420
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSodium hydrogen sulfite
DescriptionIt is used in food processing as sanitising agent for food containers and fermentation equipment, preservative to reduce or prevent microbial spoilage, selective inhibitor of undesirable microorganisms in the fermentation industries, and as an antioxidant and inhibitor of enzyme-catalysed oxidative discoloration and non-enzymic browning Sodium bisulfite (sodium hydrogen sulfite) is a chemical compound with the chemical formula NaHSO3. Sodium bisulfite is a food additive with E number E222. This salt of bisulfite can be prepared by bubbling sulfur dioxide in a solution of sodium carbonate in water. Sodium bisulfite in contact with chlorine bleach (aqueous solution of sodium hypochlorite) will release harmful fumes.
CAS Number7631-90-5
Structure
Thumb
Synonyms
SynonymSource
NaHSO3ChEBI
NatriumbisulfitChEBI
NatriumhydrogensulfitChEBI
Primaeres natriumsulfitChEBI
Saures natriumsulfitChEBI
Sodium bisulfiteChEBI
Sodium bisulphiteChEBI
Sodium hydrogen sulfiteChEBI
NatriumbisulphitGenerator
NatriumhydrogensulphitGenerator
Primaeres natriumsulphitGenerator
Saures natriumsulphitGenerator
Sodium hydrogen sulphiteGenerator
Sodium hydrogensulphiteGenerator
E222db_source
Hydrogen sodium sulfatebiospider
Hydrogen sodium sulfitebiospider
Monosodium sulfitebiospider
Sodium acid sulfitedb_source
Sodium bisulfite (1:1)biospider
Sodium bisulfite (NaHSO3)biospider
Sodium sulfite (NaHSO3)biospider
Sulfurous acid, monosodium salt, 8CIdb_source
Predicted Properties
PropertyValueSource
logP-1.2ChemAxon
pKa (Strongest Acidic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.21 m³·mol⁻¹ChemAxon
Polarizability5.43 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaHNaO3S
IUPAC namesodium hydrogen sulfite
InChI IdentifierInChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1
InChI KeyDWAQJAXMDSEUJJ-UHFFFAOYSA-M
Isomeric SMILES[Na+].OS([O-])=O
Average Molecular Weight104.061
Monoisotopic Molecular Weight103.954409263
Classification
Description Belongs to the class of inorganic compounds known as alkali metal sulfites. These are inorganic compounds in which the largest oxoanion is sulfite, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassAlkali metal oxoanionic compounds
Sub ClassAlkali metal sulfites
Direct ParentAlkali metal sulfites
Alternative Parents
Substituents
  • Alkali metal sulfite
  • Inorganic sodium salt
  • Inorganic oxide
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionH 0.97%; Na 22.09%; O 46.12%; S 30.81%DFC
Melting Point150 °C, 423 K, 302 °F
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-a8d51ab1db3c8c2c86072019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w29-8900000000-3f52edc9ba42c6b9df222019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ir9-9300000000-aa3337c61fa5fb1bf9c32019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-a65c3d3276fe5e2a2a8d2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-a65c3d3276fe5e2a2a8d2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0900000000-a65c3d3276fe5e2a2a8d2019-02-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID23665763
Pubchem Substance IDNot Available
ChEBI ID26709
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDKBX97-D:KBX97-D
EAFUS ID3415
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDSodium_bisulfite
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference