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Showing NP-Card for Sodium hydrogen sulfite (NP0338247)

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Record Information
Version2.0
Created at2024-09-11 14:34:43 UTC
Updated at2024-09-11 14:34:43 UTC
NP-MRD IDNP0338247
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium hydrogen sulfite
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338247 (Sodium hydrogen sulfite)


  Mrv0541 02241220142D          

  5  3  0  0  0  0            999 V2000
   -0.9483   -1.2783    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.1233    1.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    0.4533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.4533    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  2   1   1   5  -1
M  END
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3D MOL for NP0338247 (Sodium hydrogen sulfite)

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3D SDF for NP0338247 (Sodium hydrogen sulfite)

  Mrv0541 02241220142D          

  5  3  0  0  0  0            999 V2000
   -0.9483   -1.2783    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.1233    1.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    0.4533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    0.4533    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.4533    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  2   1   1   5  -1
M  END
> <DATABASE_ID>
NP0338247

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
DWAQJAXMDSEUJJ-UHFFFAOYSA-M

> <FORMULA>
HNaO3S

> <MOLECULAR_WEIGHT>
104.061

> <EXACT_MASS>
103.954409263

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.4329292510120055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium hydrogen 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>
60.36

> <JCHEM_REFRACTIVITY>
11.2062

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodium bisulfite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338247 (Sodium hydrogen sulfite)
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PDB for NP0338247 (Sodium hydrogen sulfite)
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  -2.386   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0       0.230   2.386   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.308   0.846   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0       0.230   0.846   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       1.770   0.846   0.000  0.00  0.00           O-1
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    2    3    5                                                  
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

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3D PDB for NP0338247 (Sodium hydrogen sulfite)
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SMILES for NP0338247 (Sodium hydrogen sulfite)
[Na+].OS([O-])=O
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INCHI for NP0338247 (Sodium hydrogen sulfite)
InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1
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Synonyms
ValueSource
NaHSO3ChEBI
NatriumbisulfitChEBI
NatriumhydrogensulfitChEBI
Primaeres natriumsulfitChEBI
Saures natriumsulfitChEBI
Sodium bisulfiteChEBI
Sodium bisulphiteChEBI
NatriumbisulphitGenerator
NatriumhydrogensulphitGenerator
Primaeres natriumsulphitGenerator
Saures natriumsulphitGenerator
Sodium hydrogen sulphiteGenerator
Sodium hydrogen sulfiteChEBI
Chemical FormulaHNaO3S
Average Mass104.0610 Da
Monoisotopic Mass103.95441 Da
IUPAC Namesodium hydrogen sulfite
Traditional Namesodium bisulfite
CAS Registry NumberNot Available
SMILES
[Na+].OS([O-])=O
InChI Identifier
InChI=1S/Na.H2O3S/c;1-4(2)3/h;(H2,1,2,3)/q+1;/p-1
InChI KeyDWAQJAXMDSEUJJ-UHFFFAOYSA-M
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 Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.21 m³·mol⁻¹ChemAxon
Polarizability5.43 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 IDFDB015420  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium bisulfite  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID26709  
Good Scents IDNot Available
References
General ReferencesNot Available