Record Information
Version1.0
Creation date2010-04-08 22:09:12 UTC
Update date2015-07-20 22:33:57 UTC
Primary IDFDB010578
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDiammonium sulfite
DescriptionFood additive listed in the EAFUS Food Additive Database (Jan 2001)
CAS Number10196-04-0
Structure
Thumb
Synonyms
SynonymSource
Ammonium hydrogen sulfiteMeSH
Ammonium bisulfiteMeSH
Monoammonium sulfiteMeSH
Ammonium sulfitedb_source
Ammonium sulfonatebiospider
Ammonium sulphitebiospider
Diammonium sulfonatebiospider
Sulfurous acid, ammonium saltbiospider
Sulfurous acid, ammonium salt (1:2)biospider
Sulfurous acid, diammonium saltbiospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaH8N2O3S
IUPAC namediammonium sulfite
InChI IdentifierInChI=1S/2H3N.H2O3S/c;;1-4(2)3/h2*1H3;(H2,1,2,3)
InChI KeyPQUCIEFHOVEZAU-UHFFFAOYSA-N
Isomeric SMILES[NH4+].[NH4+].[O-]S([O-])=O
Average Molecular Weight116.14
Monoisotopic Molecular Weight116.025562822
Classification
DescriptionThis compound 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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionH 6.94%; N 24.12%; O 41.33%; S 27.61%DFC
Melting PointNot Available
Boiling PointSubl. 150°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-0900000000-bec6a287e38ad9d1de42View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-407d0c3efa2213951310View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-407d0c3efa2213951310View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0900000000-407d0c3efa2213951310View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-b67d1b925e89001306cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-b67d1b925e89001306cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0900000000-b67d1b925e89001306cfView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID25041
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32634
CRC / DFC (Dictionary of Food Compounds) IDFDO90-O:FDO90-O
EAFUS ID186
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference