Record Information
Version1.0
Creation Date2016-05-19 02:26:38 UTC
Update Date2016-11-09 01:09:56 UTC
Accession NumberCHEM007512
Identification
Common NameSODIUM METABISULFITE
ClassSmall Molecule
DescriptionAn inorganic sodium salt composed of sodium and disulfite ions in a 2:1 ratio.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
  • HPV EPA Chemicals
  • OECD HPV Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Disodium disulfiteChEBI
Disodium disulphiteChEBI
Disodium metabisulfiteChEBI
Disodium pyrosulfiteChEBI
Disulfurous acid, disodium saltChEBI
e223ChEBI
Na2S2O5ChEBI
Pyrosulfurous acid, disodium saltChEBI
Sodium metabisulfiteChEBI
Sodium metabisulphiteChEBI
Sodium pyrosulfiteChEBI
Sodium pyrosulphiteChEBI
Disodium metabisulphiteGenerator
Disodium pyrosulphiteGenerator
Disulphurous acid, disodium saltGenerator
Pyrosulphurous acid, disodium saltGenerator
Sodium disulphiteGenerator
Sodium disulfiteMeSH
Sodium metabisulfite, 35S2-labeled CPDMeSH
Na(2)S(2)O(5)MeSH
Chemical FormulaNa2O5S2
Average Molecular Mass190.090 g/mol
Monoisotopic Mass189.898 g/mol
CAS Registry Number7681-57-4
IUPAC Namedisodium sulfinatosulfonate
Traditional Namedisodium metabisulfite
SMILES[Na+].[Na+].[O-]S(=O)S([O-])(=O)=O
InChI IdentifierInChI=1S/2Na.H2O5S2/c;;1-6(2)7(3,4)5/h;;(H,1,2)(H,3,4,5)/q2*+1;/p-2
InChI KeyHRZFUMHJMZEROT-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as alkali metal dithionites. These are inorganic compounds in which the largest oxoanion is dithionite, 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 dithionites
Direct ParentAlkali metal dithionites
Alternative Parents
Substituents
  • Alkali metal dithionite
  • Inorganic sodium salt
  • Inorganic oxide
  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
logP-1.6ChemAxon
pKa (Strongest Acidic)-2.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area97.33 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity18.73 m³·mol⁻¹ChemAxon
Polarizability9.14 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-5fb6f0685edfa31db73eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-1900000000-98d0aac465f34f90cbdaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9300000000-ac62fd7c9a6bc01970eeSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSodium_metabisulfite
Chemspider IDNot Available
ChEBI ID114786
PubChem Compound ID656671
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=26515667
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=26700884
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26799451
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=26928470
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=27037703