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Showing NP-Card for Hydroxidodioxidosulfidosulfate (NP0092352)

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Record Information
Version2.0
Created at2022-05-11 19:04:19 UTC
Updated at2022-05-11 19:04:20 UTC
NP-MRD IDNP0092352
Secondary Accession NumbersNone
Natural Product 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. Thiosulfate is an extremely strong acidic compound (based on its pKa). Sodium thiosulfate has been considered as an empirical treatment for cyanide poisoning, along with hydroxocobalamin. Thiosulfate exists in all living species, ranging from bacteria to humans. Sodium thiosulfate, commonly called hypo (from "hyposulfite"), was widely used in photography to fix black and white negatives and prints after the developing stage; modern 'rapid' fixers use ammonium thiosulfate as a fixing salt because it acts three to four times faster. Thiosulfates react with halogens differently, which can be attributed to the decrease of oxidizing power down the halogen group:2 S2O2−3 (aq) + I2 (aq) → S4O2−6 (aq) + 2 I− (aq)S2O2−3 (aq) + 4 Br2 (aq) + 5 H2O(l) → 2 SO2−4 (aq) + 8 Br− (aq) + 10 H+ (aq)S2O2−3 (aq) + 4 Cl2 (aq) + 5 H2O (l) → 2 SO2−4 (aq) + 8 Cl− (aq) + 10 H+ (aq)In acidic conditions, thiosulfate causes rapid corrosion of metals; steel and stainless steel are particularly sensitive to pitting corrosion induced by thiosulfate. Addition of molybdenum to stainless steel is needed to improve its resistance to pitting (AISI 316L hMo). Thiosulfate extensively forms complexes with transition metals hence a common use is dissolving silver halides in film photography developing. The prefix thio- indicates that the thiosulfate ion is a sulfate ion with one oxygen replaced by sulfur. Hydroxidodioxidosulfidosulfate was first documented in 1977 (PMID: 856920). Thiosulfate occurs naturally and is produced by certain biochemical processes (PMID: 12011515) (PMID: 1681358) (PMID: 6600205) (PMID: 1943059).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0092352 (Hydroxidodioxidosulfidosulfate)


  Mrv1652303102016592D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
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3D MOL for NP0092352 (Hydroxidodioxidosulfidosulfate)

     RDKit          3D

  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.6082    0.9260    1.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051    0.3509   -0.0340 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.4787    1.2283   -1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -1.0459   -0.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.3131    0.0958 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9435   -0.9405    0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -0.8319   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0
  2  5  1  0
  2  1  2  0
  2  3  2  0
  4  6  1  0
  5  7  1  0
M  END
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3D SDF for NP0092352 (Hydroxidodioxidosulfidosulfate)


  Mrv1652303102016592D          

  5  4  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0092352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OS(S)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)

> <INCHI_KEY>
DHCDFWKWKRSZHF-UHFFFAOYSA-N

> <FORMULA>
H2O3S2

> <MOLECULAR_WEIGHT>
114.144

> <EXACT_MASS>
113.94453531

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
8.286479945990871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfanesulfonic acid

> <JCHEM_LOGP>
-0.09597100366666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.2786550993851344

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
17.762

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sulfurothioic S-acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0092352 (Hydroxidodioxidosulfidosulfate)

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PDB for NP0092352 (Hydroxidodioxidosulfidosulfate)
HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080   0.000   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3    4    5                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0092352 (Hydroxidodioxidosulfidosulfate)
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SMILES for NP0092352 (Hydroxidodioxidosulfidosulfate)
OS(S)(=O)=O
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INCHI for NP0092352 (Hydroxidodioxidosulfidosulfate)
InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)
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Synonyms
ValueSource
[SO2(OH)(SH)]ChEBI
H2S2O3ChEBI
Thiosulfuric acidChEBI
ThiosulphateGenerator
Thiosulphuric acidGenerator
Hydroxidodioxidosulfidosulfuric acidHMDB
HydroxidodioxidosulphidosulphateHMDB
Hydroxidodioxidosulphidosulphuric acidHMDB
ThiosulfateGenerator
Chemical FormulaH2O3S2
Average Mass114.1440 Da
Monoisotopic Mass113.94454 Da
IUPAC Namesulfanesulfonic acid
Traditional Namesulfurothioic S-acid
CAS Registry NumberNot Available
SMILES
OS(S)(=O)=O
InChI Identifier
InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)
InChI KeyDHCDFWKWKRSZHF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
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
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
HMDB IDHMDB0000257  
DrugBank IDDB09499  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB034578  
KNApSAcK IDNot Available
Chemspider ID22886  
KEGG Compound IDC05529  
BioCyc IDS2O3  
BiGG IDNot Available
Wikipedia LinkThiosulfate  
METLIN IDNot Available
PubChem Compound1085  
PDB IDNot Available
ChEBI ID5587  
Good Scents IDNot Available
References
General References
  1. Chatterjee BD, De PK, Sen T: Sucrose teepol tellurite agar: a new selective indicator medium for isolation of Vibrio species. J Infect Dis. 1977 Apr;135(4):654-8. doi: 10.1093/infdis/135.4.654. [PubMed:856920  ] 
  2. Rikimaru T, Kondo M, Kajimura K, Hashimoto K, Oyamada K, Sagawa K, Tanoue S, Oizumi K: Bactericidal activities of commonly used antiseptics against multidrug-resistant mycobacterium tuberculosis. Dermatology. 2002;204 Suppl 1:15-20. doi: 10.1159/000057719. [PubMed:12011515  ] 
  3. Maddocks JL, MacLachlan J: Application of new fluorescent thiol reagent to diagnosis of homocystinuria. Lancet. 1991 Oct 26;338(8774):1043-4. doi: 10.1016/0140-6736(91)91903-8. [PubMed:1681358  ] 
  4. Ivankovich AD, Braverman B, Stephens TS, Shulman M, Heyman HJ: Sodium thiosulfate disposition in humans: relation to sodium nitroprusside toxicity. Anesthesiology. 1983 Jan;58(1):11-7. doi: 10.1097/00000542-198301000-00003. [PubMed:6600205  ] 
  5. Kage S, Nagata T, Kudo K: Determination of thiosulfate in body fluids by GC and GC/MS. J Anal Toxicol. 1991 May-Jun;15(3):148-50. doi: 10.1093/jat/15.3.148. [PubMed:1943059  ]