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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-03-20 21:10:11 UTC
Update Date2017-12-07 16:13:58 UTC
HMDB IDHMDB0059919
Secondary Accession Numbers
  • HMDB59919
Metabolite Identification
Common NameDithionous acid
DescriptionDithionous acid is a sulfur oxoacid with the chemical formula H2S2O4. It is unstable in pure form, but its salts, known as dithionites, are stable. It was initially assumed that the C2 symmetric structure HOS(=O)-S(=O)OH is the most stable among molecules with the formula H2S2O4 using ab initio calculations. The reason for this is the existence of intermolecular hydrogen bonds. It is now known that dithionous acid spontaneously decomposes to SO2 and S(OH)2. Sodium dithionite is a white powder used as a reductant and a bleaching agent. It is also used to reduce the nitro group to an amino group in organic reactions. (Wikipedia)
Structure
Thumb
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 NumberNot Available
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
Not Available
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)-3.5ChemAxon
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
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-9600000000-81ec26324370d2795acaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-68c9dcf59fad2d02e586View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03e9-2900000000-547773e64f06719ae885View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02ai-9600000000-45b5412bb8945294c3e9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01t9-5900000000-d84d2bd76ffc92df9910View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-9000000000-b6fca4dab9adcb67e53aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-9300000000-557b9897a6c680d04027View in 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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available