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Record Information
Version3.6
Creation Date2012-09-11 19:45:32 UTC
Update Date2017-03-02 21:39:22 UTC
HMDB IDHMDB34830
Secondary Accession NumbersNone
Metabolite Identification
Common NameAmidosulfonic acid
DescriptionAmidosulfonic acid is a food contaminant arising from its use as an ingredient of paper and paperboard products used in packaging Amidosulfonic acid belongs to the family of Other Non-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 belongs to the class of 'other non-metals'.
Structure
Thumb
Synonyms
ValueSource
[S(NH2)O2(OH)]ChEBI
AmidoschwefelsaeureChEBI
Amidosulfuric acidChEBI
Aminosulfonic acidChEBI
Imidosulfonic acidChEBI
Sulfamidic acidChEBI
SulfamidsaeureChEBI
Sulfaminic acidChEBI
Sulphamic acidChEBI
Sulphamidic acidChEBI
AmidosulfonateGenerator
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7773-06-0 (mono-Ammonium salt)HMDB
AmidohydroxidodioxidosulfurHMDB
Aminosulfuric acidHMDB
JumboHMDB
Sulfamic acid, acsHMDB
Sulfamic acid, reagHMDB
Sulfuramidic acidHMDB
Sulfamic acid, monopotassium saltMeSH
Sulfamic acid, nickel (+2) salt (2:1)MeSH
Sulfamic acid, tin (+2) saltMeSH
Sulfamic acid, zinc (2:1) saltMeSH
AmmateMeSH
Sulfamic acid, magnesium salt (2:1)MeSH
Sulfamic acid, monoammonium saltMeSH
Ammonium sulfamateMeSH
Sulfamic acid, indium (+3) saltMeSH
Chemical FormulaH3NO3S
Average Molecular Weight97.094
Monoisotopic Molecular Weight96.983363657
IUPAC Namesulfamic acid
Traditional Namesulfonic acids
CAS Registry Number5329-14-6
SMILES
NS(O)(=O)=O
InChI Identifier
InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)
InChI KeyIIACRCGMVDHOTQ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as other non-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 belongs to the class of 'other non-metals'.
KingdomChemical entities
Super ClassInorganic compounds
ClassHomogeneous non-metal compounds
Sub ClassOther non-metal organides
Direct ParentOther non-metal oxides
Alternative Parents
Substituents
  • Other non-metal oxide
  • Sulfuric acid monoamide
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Drug metabolite
  • Food
Biofunction
  • Nutrient
  • Waste products
Application
  • Nutrient
Cellular locations
  • Cytoplasm
  • Extracellular
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting Point205 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility147 mg/mL at 0 °CNot Available
LogP0.10Not Available
Predicted Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (Strongest Acidic)-1.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity15.31 m3·mol-1ChemAxon
Polarizability6.97 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid Locations
  • Blood
  • Urine
Tissue Location
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableNormal
    details
    UrineExpected but not Quantified Not AvailableNot AvailableNormal
      details
      Abnormal Concentrations
      Not Available
      Associated Disorders and Diseases
      Disease ReferencesNone
      Associated OMIM IDsNone
      DrugBank IDNot Available
      DrugBank Metabolite IDDBMET00640
      Phenol Explorer Compound IDNot Available
      Phenol Explorer Metabolite IDNot Available
      FoodDB IDFDB013393
      KNApSAcK IDNot Available
      Chemspider ID5767
      KEGG Compound IDNot Available
      BioCyc IDNot Available
      BiGG IDNot Available
      Wikipedia LinkNot Available
      NuGOwiki LinkHMDB34830
      Metagene LinkHMDB34830
      METLIN IDNot Available
      PubChem Compound5987
      PDB IDNot Available
      ChEBI ID9330
      References
      Synthesis ReferenceNot Available
      Material Safety Data Sheet (MSDS)Not Available
      General References
      1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .