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Showing NP-Card for Calcium hydrogen sulfite (NP0338186)

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Record Information
Version2.0
Created at2024-09-11 14:14:45 UTC
Updated at2024-09-11 14:14:45 UTC
NP-MRD IDNP0338186
Secondary Accession NumbersNone
Natural Product Identification
Common NameCalcium hydrogen sulfite
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338186 (Calcium hydrogen sulfite)


  Mrv0541 02241220022D          

  9  6  0  0  0  0            999 V2000
   -2.0488    0.1238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    0.9487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8738    0.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488   -0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -0.1237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    0.7012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963   -0.8387    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  CHG  3   2  -1   6  -1   9   2
M  END
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3D MOL for NP0338186 (Calcium hydrogen sulfite)

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3D SDF for NP0338186 (Calcium hydrogen sulfite)

  Mrv0541 02241220022D          

  9  6  0  0  0  0            999 V2000
   -2.0488    0.1238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    0.9487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8738    0.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488   -0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -0.1237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    0.7012    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2237   -0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -0.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963   -0.8387    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  2  0  0  0  0
M  CHG  3   2  -1   6  -1   9   2
M  END
> <DATABASE_ID>
NP0338186

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
YDGNSMQWAPGGTH-UHFFFAOYSA-L

> <FORMULA>
CaH2O6S2

> <MOLECULAR_WEIGHT>
202.22

> <EXACT_MASS>
201.891870331

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.306911799050864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium disulfonate

> <JCHEM_LOGP>
-0.9504999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.014682241863313

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
10.8845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
calcium disulfonate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338186 (Calcium hydrogen sulfite)
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PDB for NP0338186 (Calcium 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  S   UNK     0      -3.824   0.231   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      -3.824   1.771   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0      -5.364   0.231   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.824  -1.309   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       3.824  -0.231   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       3.824   1.309   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       2.284  -0.231   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.824  -1.771   0.000  0.00  0.00           O+0
HETATM    9 Ca   UNK     0      -0.180  -1.566   0.000  0.00  0.00          Ca+2
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    6    7    8                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   12    0
END

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3D PDB for NP0338186 (Calcium hydrogen sulfite)
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SMILES for NP0338186 (Calcium hydrogen sulfite)
[Ca++].[O-]S(=O)=O.[O-]S(=O)=O
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INCHI for NP0338186 (Calcium hydrogen sulfite)
InChI=1S/Ca.2H2O3S/c;2*1-4(2)3/h;2*4H,(H,1,2,3)/q+2;;/p-2
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Synonyms
ValueSource
Calcium hydrogen sulphiteGenerator
Chemical FormulaCaH2O6S2
Average Mass202.2200 Da
Monoisotopic Mass201.89187 Da
IUPAC Namecalcium disulfonate
Traditional Namecalcium disulfonate
CAS Registry NumberNot Available
SMILES
[Ca++].[O-]S(=O)=O.[O-]S(=O)=O
InChI Identifier
InChI=1S/Ca.2H2O3S/c;2*1-4(2)3/h;2*4H,(H,1,2,3)/q+2;;/p-2
InChI KeyYDGNSMQWAPGGTH-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 alkaline earth metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen is an alkaline earth metal.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassAlkaline earth metal organides  
Sub ClassAlkaline earth metal oxides  
Direct ParentAlkaline earth metal oxides  
Alternative Parents
Substituents
  • Alkaline earth metal oxide
    • 

  • Inorganic calcium 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-0.95ChemAxon
pKa (Strongest Acidic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity10.88 m³·mol⁻¹ChemAxon
Polarizability5.31 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 IDFDB010664  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCalcium bisulfite  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available