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Showing Compound Saccharin, ammonium salt (FDB010214)

Record Information
Version1.0
Creation date2010-04-08 22:09:01 UTC
Update date2018-05-28 23:27:13 UTC
Primary IDFDB010214
Secondary Accession Numbers
  • FDB000918
  • FDB016851
Chemical Information
FooDB NameSaccharin, ammonium salt
DescriptionSaccharin, also known as benzosulfimide or O-sulfobenzimide, belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Saccharin is a bitter and odorless tasting compound. Saccharin has been detected, but not quantified in, milk (cow). This could make saccharin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Saccharin.
CAS Number81-07-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,1-Dioxo-1,2-benzisothiazol-3(2H)-oneChEBI
1,1-Dioxo-1,2-dihydro-benzo[D]isothiazol-3-oneChEBI
1,2-Benzisothiazol-3(2H)-one 1,1-dioxideChEBI
1,2-Benzisothiazolin-3-one 1,1-dioxideChEBI
1,2-Dihydro-2-ketobenzisosulfonazoleChEBI
1,2-Dihydro-2-ketobenzisosulphonazoleChEBI
2,3-Dihydro-3-oxobenzisosulfonazoleChEBI
2,3-Dihydro-3-oxobenzisosulphonazoleChEBI
3-Hydroxybenzisothiazole-S,S-dioxideChEBI
Anhydro-O-sulfaminebenzoic acidChEBI
Benzo-2-sulphimideChEBI
Benzoic acid sulfimideChEBI
Benzoic sulfimideChEBI
Benzoic sulphimideChEBI
BenzosulfimideChEBI
BenzosulphimideChEBI
Benzoylsulfonic imideChEBI
O-Benzoic sulfimideChEBI
O-BenzosulfimideChEBI
O-SulfobenzimideChEBI
O-Sulfobenzoic acid imideChEBI
SaccharimideChEBI
SaccharineChEBI
SweetaKegg
Anhydro-O-sulfaminebenzoateGenerator
Anhydro-O-sulphaminebenzoateGenerator
Anhydro-O-sulphaminebenzoic acidGenerator
Benzo-2-sulfimideGenerator
Benzoate sulfimideGenerator
Benzoate sulphimideGenerator
Benzoic acid sulphimideGenerator
Benzoylsulphonic imideGenerator
O-Benzoic sulphimideGenerator
O-BenzosulphimideGenerator
O-SulphobenzimideGenerator
O-Sulfobenzoate imideGenerator
O-Sulphobenzoate imideGenerator
O-Sulphobenzoic acid imideGenerator
1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxideHMDB
1, 2-Benzisothiazolin-3-one 1,1-dioxideHMDB
1, 2-dihydro-2-KetobenzisosulfonazoleHMDB
1,1-Diox-1,2-benzisothiazol-3-oneHMDB
1,1-Dioxide-1,2-benzisothiazol-3(2H)-oneHMDB
1,1-Dioxide-1,2-benzisothiazolin-3-oneHMDB
1,1-dioxo-1,2-dihydro-1Lambda*6*-benzo[D]isothiazol-3-oneHMDB
1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, 9ciHMDB
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxideHMDB
1,2-Benzisothiazolin-3-one, 1,1-dioxideHMDB
1,2-Benzisothiazoline-3-one 1,1-dioxideHMDB
1,2-Benzothiazol-3(2H)-one 1,1-dioxideHMDB
2, 3-dihydro-3-OxobenzisosulfonazoleHMDB
2,3-dihydro-1,2-Benzoisothiazol-3-one-1,1-dioxideHMDB
2,3-dihydro-3-oxo-BenzisosulfonazoleHMDB
2,3-Dihydroxy-1,2-benzisothiazol-3-one-1,1-dioxideHMDB
2-Sulfobenzoic acid imideHMDB
2-SulfobenzoicimideHMDB
2-Sulphobenzoic imideHMDB
3-Benzisothiazolinone 1, 1-dioxideHMDB
3-Benzisothiazolinone 1,1-dioxideHMDB
3-Hydroxybenzisothiazole S,S-dioxideHMDB
benzo-2-SulfiideHMDB
benzo-SulphinideHMDB
BenzosulfinideHMDB
e954HMDB
GarantoseHMDB
GlucidHMDB
GlusideHMDB
GlycophenolHMDB
HermesetasHMDB
Insoluble saccharinHMDB
KandisetHMDB
LSAHMDB
NeosaccharinHMDB
O-Benzoic acid sulfimideHMDB
O-Benzoyl sulfimideHMDB
O-Benzoyl sulphimideHMDB
O-BenzoylsulfimideHMDB
O-Sulfobenzoic imideHMDB
SacarinaHMDB
Saccharin (JP15/nf)HMDB
Saccharin acidHMDB
Saccharin insolubleHMDB
Saccharin, insolubleHMDB
SaccharinolHMDB
SaccharinoseHMDB
SaccharolHMDB
SacharinHMDB
StilalginHMDB
Sucre edulcorHMDB
SucretteHMDB
SyncalHMDB
ZaharinaHMDB
Saccharin sodiumMeSH, HMDB
Saccharin calciumMeSH, HMDB
Calcium, saccharinMeSH, HMDB
1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, ammonium saltbiospider
ammonium 3-oxo-3H-1,2-benzisothiazol-2-ide 1,1-dioxidebiospider
SaccharinChEBI
Predicted Properties
PropertyValueSource
Water Solubility1.95 g/LALOGPS
logP0.02ALOGPS
logP0.45ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)1.94ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area63.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.39 m³·mol⁻¹ChemAxon
Polarizability16.02 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H5NO3S
IUPAC name2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
InChI IdentifierInChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
InChI KeyCVHZOJJKTDOEJC-UHFFFAOYSA-N
Isomeric SMILESO=C1NS(=O)(=O)C2=C1C=CC=C2
Average Molecular Weight183.185
Monoisotopic Molecular Weight182.999013721
Classification
Description Belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazoles
Sub ClassNot Available
Direct ParentBenzothiazoles
Alternative Parents
Substituents
  • 1,2-benzothiazole
  • Benzenoid
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSSaccharin, 1 TMS, GC-MS Spectrumsplash10-006x-5940000000-c3d4fc7537245087aa01Spectrum
GC-MSSaccharin, non-derivatized, GC-MS Spectrumsplash10-0fiv-9200000000-3cbd853d90d67ac630abSpectrum
GC-MSSaccharin, non-derivatized, GC-MS Spectrumsplash10-006x-5940000000-c3d4fc7537245087aa01Spectrum
GC-MSSaccharin, non-derivatized, GC-MS Spectrumsplash10-0006-2940000000-42addba0b789ed51670dSpectrum
Predicted GC-MSSaccharin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0f89-2900000000-becdd7f75934373f608eSpectrum
Predicted GC-MSSaccharin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-4b6ed2bc790c007ba1d22017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-1548a4ac4e5c194426792017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-34f1a9ce4b083851e69f2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-20951911ba1a4f08d8912017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-668e33ca497d39237e852017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-fdb874ff651646e63cab2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-65c93c049826341beddd2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-1548a4ac4e5c194426792017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-1548a4ac4e5c194426792017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-54eafaf51ea31a4d23c62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-d248f91c063ab27c21d02017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-c92646389218a59f37b92017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-1900000000-b50ceac4dba57f7be6c72017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-ITFT , negativesplash10-001i-0900000000-73352f91026a3f00a6042017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-IT , negativesplash10-001i-0900000000-c9c9334260025c49503c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , negativesplash10-001i-0900000000-1548a4ac4e5c194426792017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-8541df3050a01079f8cb2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-001l-7900000000-b92b2b5563f0682cf4c52021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 35V, Negativesplash10-001i-0900000000-d11c013b29981671dfd32021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-a62962f93c65565c0ef02016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001l-0900000000-9388e78a777b8d51a6222016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-2900000000-8b225ba6c3775d43faa32016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-d247850c8363d99c278a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1900000000-6caddc90acdcf108de822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9300000000-db3e2a46b225fde95a282016-08-03View Spectrum
NMRNot Available
ChemSpider ID4959
ChEMBL IDCHEMBL310671
KEGG Compound IDC12283
Pubchem Compound ID5143
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29723
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID3348
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDLSA
Food Biomarker OntologyNot Available
VMH 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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference