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Showing NP-Card for Zinc dithionite (NP0333961)

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Record Information
Version2.0
Created at2024-09-09 21:26:47 UTC
Updated at2024-09-09 21:26:47 UTC
NP-MRD IDNP0333961
Secondary Accession NumbersNone
Natural Product Identification
Common NameZinc dithionite
DescriptionFood contaminant arising from its use as a packaging additive
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333961 (Zinc dithionite)


  Mrv0541 09051417042D          

  7  5  0  0  0  0            999 V2000
    0.8250    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
M  CHG  3   1  -1   3  -1   7   2
M  END
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3D MOL for NP0333961 (Zinc dithionite)

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3D SDF for NP0333961 (Zinc dithionite)

  Mrv0541 09051417042D          

  7  5  0  0  0  0            999 V2000
    0.8250    0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    0.0000    0.0000 Zn  0  2  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
M  CHG  3   1  -1   3  -1   7   2
M  END
> <DATABASE_ID>
NP0333961

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/H2O4S2.Zn/c1-5(2)6(3)4;/h(H,1,2)(H,3,4);/q;+2/p-2

> <INCHI_KEY>
PENRVBJTRIYHOA-UHFFFAOYSA-L

> <FORMULA>
O4S2Zn

> <MOLECULAR_WEIGHT>
193.537

> <EXACT_MASS>
191.852946446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
8.41243420260451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
zinc(2+) ion sulfinatosulfinate

> <JCHEM_LOGP>
-1.5210183786666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.301029995663981

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6989700043360187

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
17.2832

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
zinc(2+) ion dithionite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333961 (Zinc dithionite)
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PDB for NP0333961 (Zinc dithionite)
HEADER    PROTEIN                                 05-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-14         0                                  
HETATM    1  O   UNK     0       1.540   1.334   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0       1.540  -1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -1.540  -1.334   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0      -1.540   1.334   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       0.770  -0.000   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0      -0.770  -0.000   0.000  0.00  0.00           S+0
HETATM    7 Zn   UNK     0       5.940   0.000   0.000  0.00  0.00          Zn+2
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    6                                                            
CONECT    5    1    2    6                                                  
CONECT    6    3    4    5                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   10    0
END

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3D PDB for NP0333961 (Zinc dithionite)
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SMILES for NP0333961 (Zinc dithionite)
[Zn++].[O-]S(=O)S([O-])=O
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INCHI for NP0333961 (Zinc dithionite)
InChI=1S/H2O4S2.Zn/c1-5(2)6(3)4;/h(H,1,2)(H,3,4);/q;+2/p-2
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Synonyms
ValueSource
Dithionous acid, zinc salt (1:1)HMDB
Tetrakis(monothiosulfato(2-))di-zincate(4-)HMDB
Zinc dithionite or zinc hydrosulfiteHMDB
Zinc hydrosulfiteHMDB
Zinc hyposulfiteHMDB
Chemical FormulaO4S2Zn
Average Mass193.5370 Da
Monoisotopic Mass191.85295 Da
IUPAC Namezinc(2+) ion sulfinatosulfinate
Traditional Namezinc(2+) ion dithionite
CAS Registry NumberNot Available
SMILES
[Zn++].[O-]S(=O)S([O-])=O
InChI Identifier
InChI=1S/H2O4S2.Zn/c1-5(2)6(3)4;/h(H,1,2)(H,3,4);/q;+2/p-2
InChI KeyPENRVBJTRIYHOA-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 transition metal dithionites. These are inorganic compounds in which the largest oxoanion is dithionite, and in which the heaviest atom not in an oxoanion is a transition metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassTransition metal oxoanionic compounds  
Sub ClassTransition metal dithionites  
Direct ParentTransition metal dithionites  
Alternative Parents
Substituents
  • Transition metal dithionite
    • 

  • 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-1.5ChemAxon
pKa (Strongest Acidic)1.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.28 m³·mol⁻¹ChemAxon
Polarizability8.41 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 IDFDB013487  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24517  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available