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Showing NP-Card for Sodium thiosulfate (NP0336949)

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Record Information
Version2.0
Created at2024-09-11 08:33:41 UTC
Updated at2024-09-11 08:33:41 UTC
NP-MRD IDNP0336949
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium thiosulfate
Description Sodium thiosulfate was first documented in 2016 (PMID: 26269005).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336949 (Sodium thiosulfate)


  Mrv0541 02241215462D          

  7  4  0  0  0  0            999 V2000
   -0.9483   -0.1646    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.6083   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6083    0.8246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -0.0004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4333   -0.1646    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  4   1   1   3  -1   6  -1   7   1
M  END
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3D MOL for NP0336949 (Sodium thiosulfate)

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3D SDF for NP0336949 (Sodium thiosulfate)

  Mrv0541 02241215462D          

  7  4  0  0  0  0            999 V2000
   -0.9483   -0.1646    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.6083   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6083    0.8246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083   -0.0004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4333   -0.1646    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  4   1   1   3  -1   6  -1   7   1
M  END
> <DATABASE_ID>
NP0336949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[Na+].[O-]S([O-])(=O)=S

> <INCHI_IDENTIFIER>
InChI=1S/2Na.H2O3S2/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2

> <INCHI_KEY>
AKHNMLFCWUSKQB-UHFFFAOYSA-L

> <FORMULA>
Na2O3S2

> <MOLECULAR_WEIGHT>
158.108

> <EXACT_MASS>
157.908424596

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.764731860949419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 1-oxo-1λ⁶-disulfene-1,1-bis(olate)

> <JCHEM_LOGP>
0.04831756099999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.71902944299805

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.351257397321387

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
19.5183

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium Hypo

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336949 (Sodium thiosulfate)
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PDB for NP0336949 (Sodium thiosulfate)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Na   UNK     0      -1.770  -0.307   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       3.002  -1.539   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.462  -0.001   0.000  0.00  0.00           O-1
HETATM    4  S   UNK     0       3.002   1.539   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       3.002  -0.001   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       4.542  -0.001   0.000  0.00  0.00           O-1
HETATM    7 Na   UNK     0      -4.542  -0.307   0.000  0.00  0.00          Na+1
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    2    3    4    6                                             
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0    8    0
END

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3D PDB for NP0336949 (Sodium thiosulfate)
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SMILES for NP0336949 (Sodium thiosulfate)
[Na+].[Na+].[O-]S([O-])(=O)=S
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INCHI for NP0336949 (Sodium thiosulfate)
InChI=1S/2Na.H2O3S2/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2
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Synonyms
ValueSource
Anhydrous sodium thiosulfateChEBI
Disodium thiosulfateChEBI
Sodium hyposulfiteChEBI
Sodium oxide sulfideChEBI
Sodium thiosulfate (anhydrous)ChEBI
Sodium thiosulphateChEBI
Thiosulfuric acid, disodium saltChEBI
Anhydrous sodium thiosulfuric acidGenerator
Anhydrous sodium thiosulphateGenerator
Anhydrous sodium thiosulphuric acidGenerator
Disodium thiosulfuric acidGenerator
Disodium thiosulphateGenerator
Disodium thiosulphuric acidGenerator
Sodium hyposulphiteGenerator
Sodium oxide sulphideGenerator
Sodium thiosulfuric acid (anhydrous)Generator
Sodium thiosulphate (anhydrous)Generator
Sodium thiosulphuric acid (anhydrous)Generator
Sodium thiosulfuric acidGenerator
Sodium thiosulphuric acidGenerator
Thiosulfate, disodium saltGenerator
Thiosulphate, disodium saltGenerator
Thiosulphuric acid, disodium saltGenerator
Sodium thiosulfate pentahydrateMeSH
Sodium thiosulfate anhydrousMeSH
Pentahydrate OF sodium thiosulfateMeSH
Chemical FormulaNa2O3S2
Average Mass158.1080 Da
Monoisotopic Mass157.90842 Da
IUPAC Namedisodium 1-oxo-1λ⁶-disulfene-1,1-bis(olate)
Traditional Namedisodium Hypo
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].[O-]S([O-])(=O)=S
InChI Identifier
InChI=1S/2Na.H2O3S2/c;;1-5(2,3)4/h;;(H2,1,2,3,4)/q2*+1;/p-2
InChI KeyAKHNMLFCWUSKQB-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 alkali metal thiosulfates. These are inorganic compounds in which the largest oxoanion is thiosulfate, and in which the heaviest atom not in an oxoanion is an alkali metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkali metal oxoanionic compounds  
Sub ClassAlkali metal thiosulfates  
Direct ParentAlkali metal thiosulfates  
Alternative Parents
Substituents
  • Alkali metal thiosulfate
    • 

  • Inorganic sodium salt
    • 

  • Inorganic oxide
    • 

  • Inorganic sulfide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot 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
logP0.048ChemAxon
pKa (Strongest Acidic)11.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.52 m³·mol⁻¹ChemAxon
Polarizability7.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBSALT002504  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015436  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium_thiosulfate  
METLIN IDNot Available
PubChem Compound24477  
PDB IDNot Available
ChEBI ID132112  
Good Scents IDNot Available
References
General References
  1. Meyer DD, Andrino FG, Possedente de Lira S, Fornaro A, Corcao G, Brandelli A: Sulphate production by Paracoccus pantotrophus ATCC 35512 from different sulphur substrates: sodium thiosulphate, sulphite and sulphide. Environ Technol. 2016;37(6):768-73. doi: 10.1080/09593330.2015.1081411. Epub 2015  Sep 23. [PubMed:26269005  ] 
  2. Malbos S, Urena-Torres P, Bardin T, Ea HK: Sodium thiosulfate is effective in calcific uremic arteriolopathy complicating chronic hemodialysis. Joint Bone Spine. 2016 Jan;83(1):89-92. doi: 10.1016/j.jbspin.2015.03.007. Epub  2015 Oct 19. [PubMed:26494591  ] 
  3. De Paepe P, Colin P, Depuydt P, Decavele AS, De Smet J, Boussery K, Stove C, Benoit D, Verstraete A, Van Bocxlaer J, Buylaert W: Disulfiram inhibition of cyanide formation after acetonitrile poisoning. Clin Toxicol (Phila). 2016;54(1):56-60. doi: 10.3109/15563650.2015.1101770. Epub  2015 Dec 1. [PubMed:26623950  ] 
  4. Pimentel Correa AC, Cecchin D, de Almeida JF, Gomes BP, Zaia AA, Ferraz CC: Sodium Thiosulfate for Recovery of Bond Strength to Dentin Treated with Sodium Hypochlorite. J Endod. 2016 Feb;42(2):284-8. doi: 10.1016/j.joen.2015.11.010. Epub 2015 Dec 23. [PubMed:26723482  ] 
  5. Del Barrio-Diaz P, Moll-Manzur C, Alvarez-Veliz S, Vera-Kellet C: Topical sodium metabisulfite for the treatment of calcinosis cutis: a promising new therapy. Br J Dermatol. 2016 Sep;175(3):608-11. doi: 10.1111/bjd.14412. Epub 2016 Apr 17. [PubMed:26799451  ]