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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:50:04 UTC
Update Date2019-07-23 06:17:13 UTC
HMDB IDHMDB0034906
Secondary Accession Numbers
  • HMDB34906
Metabolite Identification
Common NameZinc dithionite
DescriptionZinc dithionite is a food contaminant arising from its use as a packaging additiv
Structure
Data?1563862633
Synonyms
ValueSource
[(ho)(O)SS(O)(OH)]ChEBI
Dithionige saeureChEBI
H2S2O4ChEBI
Hypodisulfurous acidChEBI
Hypodisulphurous acidGenerator
Chemical FormulaH2O4S2
Average Molecular Weight130.143
Monoisotopic Molecular Weight129.939449932
IUPAC Namesulfinosulfinic acid
Traditional Namedithionous acid
CAS Registry Number7779-86-4
SMILES
OS(=O)S(O)=O
InChI Identifier
InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)
InChI KeyGRWZHXKQBITJKP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of inorganic compounds known as non-metal dithionites. These are inorganic non-metallic compounds containing a dithionite as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal dithionites
Direct ParentNon-metal dithionites
Alternative Parents
Substituents
  • Non-metal dithionite
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Role

Industrial application:

Environmental role:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.5ChemAxon
pKa (Strongest Acidic)1.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.53 m³·mol⁻¹ChemAxon
Polarizability9 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-9600000000-81ec26324370d2795acaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-5900000000-d84d2bd76ffc92df9910JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-b6fca4dab9adcb67e53aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9300000000-557b9897a6c680d04027JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-68c9dcf59fad2d02e586JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-2900000000-547773e64f06719ae885JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02ai-9600000000-45b5412bb8945294c3e9JSpectraViewer | MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDithionous acid
METLIN IDNot Available
PubChem Compound24490
PDB IDNot Available
ChEBI ID29253
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .