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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:16:30 UTC
Update Date2019-07-23 07:13:59 UTC
HMDB IDHMDB0060293
Secondary Accession Numbers
  • HMDB60293
Metabolite Identification
Common NameHydroxidodioxidosulfidosulfate
DescriptionThiosulfate, also known as thiosulfuric acid or [so2(OH)(SH)], belongs to the class of inorganic compounds known as non-metal thiosulfates. These are inorganic non-metallic compounds containing a thiosulfate as its largest oxoanion. As antineoplastic adjunct: The mechanism of action of sodium thiosulfate is still not clear, but it is thought that it forms a complex with cisplastin via covalent bond, which renders cisplastin more readily eliminated from the kidneys. Thiosulfate is an extremely strong acidic compound (based on its pKa). Thiosulfate exists in all living species, ranging from bacteria to humans. Solutions of thiosulfate break down into sulfur, sulfites, and sulfates when exposed to acids, light, metal ions, and bacteria. Another major application is in photography, where it is used as a fixer to dissolve unchanged silver salts from exposed negatives. Cyanide has a very high affinity for iron in the ferric state. Sodium nitrite reacts with hemoglobin to form methemoglobin, which competes with cytochrome oxidase for the cyanide ion.
Structure
Data?1563866039
Synonyms
ValueSource
[SO2(OH)(SH)]ChEBI
H2S2O3ChEBI
Thiosulfuric acidChEBI
ThiosulphateGenerator
Thiosulphuric acidGenerator
Hydroxidodioxidosulfidosulfuric acidGenerator, HMDB
HydroxidodioxidosulphidosulphateGenerator, HMDB
Hydroxidodioxidosulphidosulphuric acidGenerator, HMDB
ThiosulfateGenerator
Chemical FormulaH2O3S2
Average Molecular Weight114.144
Monoisotopic Molecular Weight113.94453531
IUPAC Namesulfanesulfonic acid
Traditional Namesulfurothioic S-acid
CAS Registry NumberNot Available
SMILES
OS(O)(=O)=S
InChI Identifier
InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)
InChI KeyDHCDFWKWKRSZHF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as non-metal thiosulfates. These are inorganic non-metallic compounds containing a thiosulfate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal thiosulfates
Direct ParentNon-metal thiosulfates
Alternative Parents
Substituents
  • Non-metal thiosulfate
  • Inorganic oxide
  • Inorganic sulfide
Molecular FrameworkNot Available
External Descriptors
Ontology
Disposition

Source:

Role

Industrial application:

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-0.096ChemAxon
pKa (Strongest Acidic)-2.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.76 m³·mol⁻¹ChemAxon
Polarizability8.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-2900000000-0340aa179a944cddc03fSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-00di-9200000000-8d6f9db7b85e719b5336Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-05fr-9000000000-5140dc89fca222f5cb69Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0ab9-9000000000-2876b0d2bddab26086e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-cfd5e2fee5605aa6f365Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-14f35b6955762fa5ef9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pk-9300000000-6d71fc2acfdc5c953636Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-4fefeb50f8b5131bb095Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-1900000000-25562aa85ac0e34c2f5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-1900000000-c55a98b5b4d32b24a3cdSpectrum
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 IDDB09499
Phenol Explorer Compound IDNot Available
FoodDB IDFDB034578
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05529
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiosulfate
METLIN IDNot Available
PubChem Compound1085
PDB IDNot Available
ChEBI ID5587
Food Biomarker OntologyNot Available
VMH IDHC01501
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]