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Record Information
Version3.6
Creation Date2012-09-11 19:45:32 UTC
Update Date2016-02-11 02:33:28 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
SulfamateGenerator
SulphamateGenerator
AmidosulfateGenerator
AmidosulphateGenerator
Amidosulphuric acidGenerator
AminosulfonateGenerator
AminosulphonateGenerator
Aminosulphonic acidGenerator
ImidosulfonateGenerator
ImidosulphonateGenerator
Imidosulphonic acidGenerator
SulfamidateGenerator
SulphamidateGenerator
SulphamidsaeureGenerator
SulfaminateGenerator
SulphaminateGenerator
Sulphaminic acidGenerator
7773-06-0 (mono-Ammonium salt)HMDB
AmidohydroxidodioxidosulfurHMDB
Aminosulfuric acidHMDB
JumboHMDB
Sulfamic acid, acsHMDB
Sulfamic acid, reagHMDB
Sulfuramidic acidHMDB
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 KeyInChIKey=IIACRCGMVDHOTQ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of inorganic compounds known as homogeneous other non-metal compounds. These are inorganic non-metallic compounds in which the largest atom belongs to the class of 'other nonmetals'.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHomogeneous other non-metal compounds
Sub ClassNot Available
Direct ParentHomogeneous other non-metal compounds
Alternative Parents
Substituents
  • Homogeneous other non metal
  • Sulfuric acid monoamide
  • Inorganic oxide
  • Acyclic compound
Molecular FrameworkAcyclic compounds
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 QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
details
UrineExpected but not QuantifiedNot ApplicableNot AvailableNot AvailableNormal
  • Not Applicable
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.