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Showing NP-Card for Sodium disulfite (NP0337380)

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Record Information
Version2.0
Created at2024-09-11 10:35:15 UTC
Updated at2024-09-11 10:35:16 UTC
NP-MRD IDNP0337380
Secondary Accession NumbersNone
Natural Product Identification
Common NameSodium disulfite
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337380 (Sodium disulfite)


  Mrv0541 02241217152D          

  9  6  0  0  0  0            999 V2000
    2.2683   -2.0208    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.4433    1.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    2.0208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    2.0208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6183    2.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    2.0208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    1.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    2.0208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2683   -0.9483    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  4   1   1   4  -1   8  -1   9   1
M  END
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3D MOL for NP0337380 (Sodium disulfite)

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3D SDF for NP0337380 (Sodium disulfite)

  Mrv0541 02241217152D          

  9  6  0  0  0  0            999 V2000
    2.2683   -2.0208    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.4433    1.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    2.0208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    2.0208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6183    2.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    2.0208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    1.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308    2.0208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2683   -0.9483    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  4   1   1   4  -1   8  -1   9   1
M  END
> <DATABASE_ID>
NP0337380

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/2Na.H2O5S2/c;;1-6(2)5-7(3)4/h;;(H,1,2)(H,3,4)/q2*+1;/p-2

> <INCHI_KEY>
LDTLADDKFLAYJA-UHFFFAOYSA-L

> <FORMULA>
Na2O5S2

> <MOLECULAR_WEIGHT>
190.107

> <EXACT_MASS>
189.89825384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
9.270538978753748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (sulfinatooxy)sulfinate

> <JCHEM_LOGP>
-1.3349681426666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-3.293034071312956

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.32546486286044

> <JCHEM_POLAR_SURFACE_AREA>
89.49000000000001

> <JCHEM_REFRACTIVITY>
18.633400000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium sulfinatooxysulfinate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337380 (Sodium disulfite)
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PDB for NP0337380 (Sodium disulfite)
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       4.234  -3.772   0.000  0.00  0.00          Na+1
HETATM    2  O   UNK     0      -2.694   2.232   0.000  0.00  0.00           O+0
HETATM    3  S   UNK     0      -2.694   3.772   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0      -4.234   3.772   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -1.154   3.772   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       0.384   3.772   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0       0.384   2.232   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.924   3.772   0.000  0.00  0.00           O-1
HETATM    9 Na   UNK     0       4.234  -1.770   0.000  0.00  0.00          Na+1
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   12    0
END

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3D PDB for NP0337380 (Sodium disulfite)
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SMILES for NP0337380 (Sodium disulfite)
[Na+].[Na+].[O-]S(=O)OS([O-])=O
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INCHI for NP0337380 (Sodium disulfite)
InChI=1S/2Na.H2O5S2/c;;1-6(2)5-7(3)4/h;;(H,1,2)(H,3,4)/q2*+1;/p-2
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Synonyms
ValueSource
Sodium disulphiteGenerator
Chemical FormulaNa2O5S2
Average Mass190.1070 Da
Monoisotopic Mass189.89825 Da
IUPAC Namedisodium (sulfinatooxy)sulfinate
Traditional Namedisodium sulfinatooxysulfinate
CAS Registry NumberNot Available
SMILES
[Na+].[Na+].[O-]S(=O)OS([O-])=O
InChI Identifier
InChI=1S/2Na.H2O5S2/c;;1-6(2)5-7(3)4/h;;(H,1,2)(H,3,4)/q2*+1;/p-2
InChI KeyLDTLADDKFLAYJA-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 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
logP-1.3ChemAxon
pKa (Strongest Acidic)-4.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area89.49 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity18.63 m³·mol⁻¹ChemAxon
Polarizability9.27 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 IDFDB015398  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSodium metabisulfite  
METLIN IDNot Available
PubChem Compound24346  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available