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Showing NP-Card for Diammonium sulfite (NP0336748)

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Record Information
Version2.0
Created at2024-09-11 07:40:02 UTC
Updated at2024-09-11 07:40:02 UTC
NP-MRD IDNP0336748
Secondary Accession NumbersNone
Natural Product Identification
Common NameDiammonium sulfite
DescriptionDiammonium sulfite belongs to the class of inorganic compounds known as non-metal sulfites. These are inorganic non-metallic compounds containing a sulfite as its largest oxoanion. Diammonium sulfite is an extremely strong acidic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336748 (Diammonium sulfite)


  Mrv0541 02241215012D          

  6  3  0  0  0  0            999 V2000
   -0.3985    0.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -0.1374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132   -0.5497    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.5497    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1132    0.1374    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1132   -0.6872    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  CHG  4   3  -1   4  -1   5   1   6   1
M  END
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3D MOL for NP0336748 (Diammonium sulfite)

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3D SDF for NP0336748 (Diammonium sulfite)

  Mrv0541 02241215012D          

  6  3  0  0  0  0            999 V2000
   -0.3985    0.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -0.1374    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1132   -0.5497    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3160   -0.5497    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1132    0.1374    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1132   -0.6872    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  CHG  4   3  -1   4  -1   5   1   6   1
M  END
> <DATABASE_ID>
NP0336748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[NH4+].[NH4+].[O-]S([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2H3N.H2O3S/c;;1-4(2)3/h2*1H3;(H2,1,2,3)

> <INCHI_KEY>
PQUCIEFHOVEZAU-UHFFFAOYSA-N

> <FORMULA>
H8N2O3S

> <MOLECULAR_WEIGHT>
116.14

> <EXACT_MASS>
116.025562822

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
5.102071612125475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diammonium 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>
63.19

> <JCHEM_REFRACTIVITY>
10.0845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
diammonium sulfite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336748 (Diammonium sulfite)
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PDB for NP0336748 (Diammonium 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  O   UNK     0      -0.744   1.283   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      -0.744  -0.257   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      -2.078  -1.026   0.000  0.00  0.00           O-1
HETATM    4  O   UNK     0       0.590  -1.026   0.000  0.00  0.00           O-1
HETATM    5  N   UNK     0       2.078   0.257   0.000  0.00  0.00           N+1
HETATM    6  N   UNK     0       2.078  -1.283   0.000  0.00  0.00           N+1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    6    0
END

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3D PDB for NP0336748 (Diammonium sulfite)
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SMILES for NP0336748 (Diammonium sulfite)
[NH4+].[NH4+].[O-]S([O-])=O
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INCHI for NP0336748 (Diammonium sulfite)
InChI=1S/2H3N.H2O3S/c;;1-4(2)3/h2*1H3;(H2,1,2,3)
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Synonyms
ValueSource
Diammonium sulphiteGenerator
Ammonium hydrogen sulfiteMeSH
Ammonium bisulfiteMeSH
Monoammonium sulfiteMeSH
Chemical FormulaH8N2O3S
Average Mass116.1400 Da
Monoisotopic Mass116.02556 Da
IUPAC Namediammonium sulfite
Traditional Namediammonium sulfite
CAS Registry NumberNot Available
SMILES
[NH4+].[NH4+].[O-]S([O-])=O
InChI Identifier
InChI=1S/2H3N.H2O3S/c;;1-4(2)3/h2*1H3;(H2,1,2,3)
InChI KeyPQUCIEFHOVEZAU-UHFFFAOYSA-N
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 non-metal sulfites. These are inorganic non-metallic compounds containing a sulfite as its largest oxoanion.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassNon-metal oxoanionic compounds  
Sub ClassNon-metal sulfites  
Direct ParentNon-metal sulfites  
Alternative Parents
Substituents
  • Non-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-1.2ChemAxon
pKa (Strongest Acidic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity10.08 m³·mol⁻¹ChemAxon
Polarizability5.1 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032634  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010578  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25041  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available