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Showing NP-Card for Thiosulfate (NP0334070)

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Record Information
Version2.0
Created at2024-09-09 22:03:14 UTC
Updated at2024-09-09 22:03:14 UTC
NP-MRD IDNP0334070
Secondary Accession NumbersNone
Natural Product Identification
Common NameThiosulfate
DescriptionThiosulfate occurs naturally in hot springs and geysers, and is produced by certain biochemical processes. In the body, thiosulfate converts small amounts of cyanide ion into harmless products and plays a role in the biosynthesis of cysteine, a sulfur-containing amino acid that locks proteins into their correct three-dimensional shapes. Thiosulfate is not found in large quantities in nature. Solutions of thiosulfate break down into sulfur, sulfites, and sulfates when exposed to acids, light, metal ions, and bacteria. Thiosulfate is sometimes used as an antidote for cyanide poisoning. It reacts with cyanide to produce sulfite and thiocyanate ions: CN- + S2O32- SCN- + SO32- This reaction is catalyzed by an enzyme produced by cell mitochondria to neutralize small quantities of ingested cyanide (which occurs naturally in cassava root, lima beans, and almonds!). Thiosulfate is an intermediate in several biochemical pathways, including the synthesis of L-cysteine. Thiosulfate is manufactured by some cells by oxidation of elemental sulfur and by degradation of L-cysteine. Use: Photography (fixing agent to dissolve unchanged silver salts from exposed negatives), chrome tanning, removing chlorine in bleaching and papermaking, extraction of silver from its ores, dechlorination of water, mordant, reagent, bleaching, reducing agent in chrome dyeing, sequestrant in salt (up to 0.1%), Antidote for cyanide poisoning. (Hawley's Condensed Chemical Dictionary) Source/Synthesis: Synthesis by dehydration of the pentahydrate at 105 degree. Alternatively formed by reaction of S2Cl2 with Na2O2 or by reduction of Na2S2O4 with sodium amalgam Use/Importance: Commercially available Biological Use/Importance: Cyanide antidote often administered with other antidotes, antifungal agent (ChemNetBase) Sodium thiosulfate is a common analytical reagent used in iodometric titration to analyze chlorine, bromine, and sulfide. Other uses are in bleaching paper pulp, bleaching straw, ivory, and bones, for removing chlorine from solutions, silver extraction from its ores, a mordant in dyeing and printing textiles, and as an antidote to cyanide poisoning. Another major application is in photography, where it is used as a fixer to dissolve unchanged silver salts from exposed negatives. (Handbook of Inorganic Chemicals) [HMDB]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334070 (Thiosulfate)


  Mrv1652305221920492D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   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
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
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3D MOL for NP0334070 (Thiosulfate)

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3D SDF for NP0334070 (Thiosulfate)

  Mrv1652305221920492D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   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
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
> <DATABASE_ID>
NP0334070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-]S([O-])(=O)=S

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

> <INCHI_KEY>
DHCDFWKWKRSZHF-UHFFFAOYSA-L

> <FORMULA>
O3S2

> <MOLECULAR_WEIGHT>
112.128

> <EXACT_MASS>
111.928885246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
7.6868222323175175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfanidesulfonate

> <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>
57.2

> <JCHEM_REFRACTIVITY>
19.5183

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
thiosulphate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334070 (Thiosulfate)
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PDB for NP0334070 (Thiosulfate)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    1    2    3    4                                             
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0334070 (Thiosulfate)
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SMILES for NP0334070 (Thiosulfate)
[O-]S([O-])(=O)=S
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INCHI for NP0334070 (Thiosulfate)
InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
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Synonyms
ValueSource
[SO3S](2-)ChEBI
HyposulfiteChEBI
S2O3ChEBI
S2O3(2-)ChEBI
TETRATHIONATEChEBI
Thiosulfate ion(2-)ChEBI
ThiosulphateChEBI
Trioxido-1kappa(3)O-disulfate(S--S)(2-)ChEBI
HyposulphiteGenerator
TETRATHIONic acidGenerator
Thiosulfuric acid ion(2-)Generator
Thiosulphate ion(2-)Generator
Thiosulphuric acid ion(2-)Generator
Thiosulfuric acidGenerator
Thiosulphuric acidGenerator
Trioxido-1kappa(3)O-disulfuric acid(S--S)(2-)Generator
Trioxido-1kappa(3)O-disulphate(S--S)(2-)Generator
Trioxido-1kappa(3)O-disulphuric acid(S--S)(2-)Generator
S-HydrilHMDB
Sodium hyposulfiteHMDB
Sodium oxide sulfide (na2S2O3)HMDB
Sodium thiosulfateHMDB
Sodium thiosulfate (na2S2O3)HMDB
Sodium thiosulfate anhydrousHMDB
Sodium thiosulphateHMDB
Sodium thiosulphate (na2S2O3)HMDB
Sodium thiosulphate anhydrousHMDB
SulfactolHMDB
Thiosulfate ionHMDB
Thiosulfuric acid (H2S2O3)HMDB
Thiosulphate ionHMDB
Chemical FormulaO3S2
Average Mass112.1280 Da
Monoisotopic Mass111.92889 Da
IUPAC Namesulfanidesulfonate
Traditional Namethiosulphate
CAS Registry NumberNot Available
SMILES
[O-]S([O-])(=O)=S
InChI Identifier
InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
InChI KeyDHCDFWKWKRSZHF-UHFFFAOYSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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 Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.52 m³·mol⁻¹ChemAxon
Polarizability7.69 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021921  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiosulfate  
METLIN IDNot Available
PubChem Compound1084  
PDB IDNot Available
ChEBI ID16094  
Good Scents IDNot Available
References
General ReferencesNot Available