Np mrd loader

Showing NP-Card for Potassium disulfite (NP0336585)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 06:58:18 UTC
Updated at2024-09-11 06:58:19 UTC
NP-MRD IDNP0336585
Secondary Accession NumbersNone
Natural Product Identification
Common NamePotassium disulfite
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336585 (Potassium disulfite)


  Mrv0541 02241214302D          

  9  6  0  0  0  0            999 V2000
   -2.3096   -1.4846    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0421    1.5671    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.3921   -1.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -0.7421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    0.0821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.7421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -1.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    0.0821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  4   1   1   2   1   5  -1   9  -1
M  END
Download

3D MOL for NP0336585 (Potassium disulfite)

Download
3D SDF for NP0336585 (Potassium disulfite)

  Mrv0541 02241214302D          

  9  6  0  0  0  0            999 V2000
   -2.3096   -1.4846    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0421    1.5671    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    2.3921   -1.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -0.7421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    0.0821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2171   -0.7421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.7421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -1.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    0.0821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  CHG  4   1   1   2   1   5  -1   9  -1
M  END
> <DATABASE_ID>
NP0336585

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
QVOMDXSQDOBBMW-UHFFFAOYSA-L

> <FORMULA>
K2O5S2

> <MOLECULAR_WEIGHT>
222.324

> <EXACT_MASS>
221.846128212

> <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>
dipotassium (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>
dipotassium sulfinatooxysulfinate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336585 (Potassium disulfite)
Download
PDB for NP0336585 (Potassium 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  K   UNK     0      -4.311  -2.771   0.000  0.00  0.00           K+1
HETATM    2  K   UNK     0      -7.545   2.925   0.000  0.00  0.00           K+1
HETATM    3  O   UNK     0       4.465  -2.925   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0       4.465  -1.385   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       4.465   0.153   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       6.005  -1.385   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       7.545  -1.385   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       7.545  -2.925   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.545   0.153   0.000  0.00  0.00           O-1
CONECT    3    4                                                            
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   12    0
END

Download
3D PDB for NP0336585 (Potassium disulfite)
Download
SMILES for NP0336585 (Potassium disulfite)
[K+].[K+].[O-]S(=O)OS([O-])=O
Download
INCHI for NP0336585 (Potassium disulfite)
InChI=1S/2K.H2O5S2/c;;1-6(2)5-7(3)4/h;;(H,1,2)(H,3,4)/q2*+1;/p-2
Download
View in JSmol
Synonyms
ValueSource
Potassium disulphiteGenerator
Chemical FormulaK2O5S2
Average Mass222.3240 Da
Monoisotopic Mass221.84613 Da
IUPAC Namedipotassium (sulfinatooxy)sulfinate
Traditional Namedipotassium sulfinatooxysulfinate
CAS Registry NumberNot Available
SMILES
[K+].[K+].[O-]S(=O)OS([O-])=O
InChI Identifier
InChI=1S/2K.H2O5S2/c;;1-6(2)5-7(3)4/h;;(H,1,2)(H,3,4)/q2*+1;/p-2
InChI KeyQVOMDXSQDOBBMW-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 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 IDFDB015430  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPotassium metabisulfite  
METLIN IDNot Available
PubChem Compound516928  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available