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Showing NP-Card for Sodium sulfite (Na2SO3) (NP0337288)

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Record Information
Version2.0
Created at2024-09-11 10:10:49 UTC
Updated at2024-09-11 10:10:49 UTC
NP-MRD IDNP0337288
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium sulfite (Na2SO3)
Description Sodium sulfite (Na2SO3) was first documented in 2015 (PMID: 25700864).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337288 (Sodium sulfite (Na2SO3))


  Mrv0541 02241216572D          

  6  3  0  0  0  0            999 V2000
   -0.9896    0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    1.0721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.4847    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7322    1.4847    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.4847    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.7322   -1.4021    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  CHG  4   3  -1   4  -1   5   1   6   1
M  END
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3D MOL for NP0337288 (Sodium sulfite (Na2SO3))

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3D SDF for NP0337288 (Sodium sulfite (Na2SO3))

  Mrv0541 02241216572D          

  6  3  0  0  0  0            999 V2000
   -0.9896    0.2471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    1.0721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    1.4847    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7322    1.4847    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7421   -1.4847    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.7322   -1.4021    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  CHG  4   3  -1   4  -1   5   1   6   1
M  END
> <DATABASE_ID>
NP0337288

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2Na.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2

> <INCHI_KEY>
GEHJYWRUCIMESM-UHFFFAOYSA-L

> <FORMULA>
Na2O3S

> <MOLECULAR_WEIGHT>
126.043

> <EXACT_MASS>
125.936353906

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.102071612125475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium sulfite

> <JCHEM_LOGP>
-1.1546872626666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.916909462941165

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.6693460536121636

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
10.0845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium sulfite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337288 (Sodium sulfite (Na2SO3))
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PDB for NP0337288 (Sodium sulfite (Na2SO3))
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  O   UNK     0      -1.847   0.461   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      -1.847   2.001   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -0.615   2.771   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -3.233   2.771   0.000  0.00  0.00           O-1
HETATM    5 Na   UNK     0       1.385  -2.771   0.000  0.00  0.00          Na+1
HETATM    6 Na   UNK     0       3.233  -2.617   0.000  0.00  0.00          Na+1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    6    0
END

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3D PDB for NP0337288 (Sodium sulfite (Na2SO3))
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SMILES for NP0337288 (Sodium sulfite (Na2SO3))
[Na+].[Na+].[O-]S([O-])=O
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INCHI for NP0337288 (Sodium sulfite (Na2SO3))
InChI=1S/2Na.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2
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Synonyms
ValueSource
Anhydrous sodium sulfiteChEBI
Dried sodium sulfiteChEBI
Na2SO3ChEBI
Natrium sulfurosumChEBI
NatriumsulfidChEBI
Sodium sulfite anhydrousChEBI
Sodium sulphiteChEBI
Sulfurous acid, disodium saltChEBI
Sodium sulfiteKegg
Anhydrous sodium sulphiteGenerator
Dried sodium sulphiteGenerator
Natrium sulphurosumGenerator
NatriumsulphidGenerator
Sodium sulphite anhydrousGenerator
Sulphurous acid, disodium saltGenerator
Sodium sulphite (na2SO3)Generator
Sodium sulfite, 35S-labeled CPDMeSH
Sodium sulfite, heptahydrateMeSH
Sulfurous acid, sodium saltMeSH
Chemical FormulaNa2O3S
Average Mass126.0430 Da
Monoisotopic Mass125.93635 Da
IUPAC Namedisodium sulfite
Traditional Namedisodium sulfite
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].[O-]S([O-])=O
InChI Identifier
InChI=1S/2Na.H2O3S/c;;1-4(2)3/h;;(H2,1,2,3)/q2*+1;/p-2
InChI KeyGEHJYWRUCIMESM-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 sulfites. These are inorganic compounds in which the largest oxoanion is sulfite, 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 sulfites  
Direct ParentAlkali metal sulfites  
Alternative Parents
Substituents
  • Alkali metal sulfite
    • 

  • Inorganic sodium salt
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
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-1.2ChemAxon
pKa (Strongest Acidic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity10.08 m³·mol⁻¹ChemAxon
Polarizability5.1 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 IDFDB015396  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium_sulfite  
METLIN IDNot Available
PubChem Compound24437  
PDB IDNot Available
ChEBI ID86477  
Good Scents IDNot Available
References
General References
  1. Jongberg S, Lund MN, Otte J: Dissociation and reduction of covalent beta-lactoglobulin-quinone adducts by dithiothreitol, tris(2-carboxyethyl)phosphine, or sodium sulfite. Anal Biochem. 2015 Jun 1;478:40-8. doi: 10.1016/j.ab.2015.02.008. Epub 2015 Feb  17. [PubMed:25700864  ] 
  2. Paulick M, Rempe I, Kersten S, Schatzmayr D, Schwartz-Zimmermann HE, Danicke S: Effects of increasing concentrations of sodium sulfite on deoxynivalenol and deoxynivalenol sulfonate concentrations of maize kernels and maize meal preserved at various moisture content. Toxins (Basel). 2015 Mar 9;7(3):791-811. doi: 10.3390/toxins7030791. [PubMed:25760079  ] 
  3. Nogawa H, Koizumi H, Akazawa N, Hiraba H, Nakamura M, Matsumura H: Effect of sodium sulfite, carboxylic monomer, and phosphoric acid etching on bonding of tri-n-butylborane initiated resin to human enamel. J Oral Sci. 2015 Mar;57(1):17-24. doi: 10.2334/josnusd.57.17. [PubMed:25807904  ] 
  4. Xu L, Ren L, Wang Z, Tian X, Qi L, Fan Q, Xiang Y: Oxidative treatment of fentanyl compounds in water by sodium bromate combined with sodium sulphite. Water Sci Technol. 2015;72(1):38-44. doi: 10.2166/wst.2015.185. [PubMed:26114269  ]