Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:01 UTC |
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Update date | 2018-05-28 23:27:13 UTC |
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Primary ID | FDB010214 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Saccharin, ammonium salt |
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Description | Saccharin, 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. |
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CAS Number | 81-07-2 |
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Structure | |
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Synonyms | Synonym | Source |
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1,1-Dioxo-1,2-benzisothiazol-3(2H)-one | ChEBI | 1,1-Dioxo-1,2-dihydro-benzo[D]isothiazol-3-one | ChEBI | 1,2-Benzisothiazol-3(2H)-one 1,1-dioxide | ChEBI | 1,2-Benzisothiazolin-3-one 1,1-dioxide | ChEBI | 1,2-Dihydro-2-ketobenzisosulfonazole | ChEBI | 1,2-Dihydro-2-ketobenzisosulphonazole | ChEBI | 2,3-Dihydro-3-oxobenzisosulfonazole | ChEBI | 2,3-Dihydro-3-oxobenzisosulphonazole | ChEBI | 3-Hydroxybenzisothiazole-S,S-dioxide | ChEBI | Anhydro-O-sulfaminebenzoic acid | ChEBI | Benzo-2-sulphimide | ChEBI | Benzoic acid sulfimide | ChEBI | Benzoic sulfimide | ChEBI | Benzoic sulphimide | ChEBI | Benzosulfimide | ChEBI | Benzosulphimide | ChEBI | Benzoylsulfonic imide | ChEBI | O-Benzoic sulfimide | ChEBI | O-Benzosulfimide | ChEBI | O-Sulfobenzimide | ChEBI | O-Sulfobenzoic acid imide | ChEBI | Saccharimide | ChEBI | Saccharine | ChEBI | Sweeta | Kegg | Anhydro-O-sulfaminebenzoate | Generator | Anhydro-O-sulphaminebenzoate | Generator | Anhydro-O-sulphaminebenzoic acid | Generator | Benzo-2-sulfimide | Generator | Benzoate sulfimide | Generator | Benzoate sulphimide | Generator | Benzoic acid sulphimide | Generator | Benzoylsulphonic imide | Generator | O-Benzoic sulphimide | Generator | O-Benzosulphimide | Generator | O-Sulphobenzimide | Generator | O-Sulfobenzoate imide | Generator | O-Sulphobenzoate imide | Generator | O-Sulphobenzoic acid imide | Generator | 1, 2-Benzisothiazol-3(2H)-one, 1,1-dioxide | HMDB | 1, 2-Benzisothiazolin-3-one 1,1-dioxide | HMDB | 1, 2-dihydro-2-Ketobenzisosulfonazole | HMDB | 1,1-Diox-1,2-benzisothiazol-3-one | HMDB | 1,1-Dioxide-1,2-benzisothiazol-3(2H)-one | HMDB | 1,1-Dioxide-1,2-benzisothiazolin-3-one | HMDB | 1,1-dioxo-1,2-dihydro-1Lambda*6*-benzo[D]isothiazol-3-one | HMDB | 1,2-Benzisothiazol-3(2H)-one 1,1-dioxide, 9ci | HMDB | 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide | HMDB | 1,2-Benzisothiazolin-3-one, 1,1-dioxide | HMDB | 1,2-Benzisothiazoline-3-one 1,1-dioxide | HMDB | 1,2-Benzothiazol-3(2H)-one 1,1-dioxide | HMDB | 2, 3-dihydro-3-Oxobenzisosulfonazole | HMDB | 2,3-dihydro-1,2-Benzoisothiazol-3-one-1,1-dioxide | HMDB | 2,3-dihydro-3-oxo-Benzisosulfonazole | HMDB | 2,3-Dihydroxy-1,2-benzisothiazol-3-one-1,1-dioxide | HMDB | 2-Sulfobenzoic acid imide | HMDB | 2-Sulfobenzoicimide | HMDB | 2-Sulphobenzoic imide | HMDB | 3-Benzisothiazolinone 1, 1-dioxide | HMDB | 3-Benzisothiazolinone 1,1-dioxide | HMDB | 3-Hydroxybenzisothiazole S,S-dioxide | HMDB | benzo-2-Sulfiide | HMDB | benzo-Sulphinide | HMDB | Benzosulfinide | HMDB | e954 | HMDB | Garantose | HMDB | Glucid | HMDB | Gluside | HMDB | Glycophenol | HMDB | Hermesetas | HMDB | Insoluble saccharin | HMDB | Kandiset | HMDB | LSA | HMDB | Neosaccharin | HMDB | O-Benzoic acid sulfimide | HMDB | O-Benzoyl sulfimide | HMDB | O-Benzoyl sulphimide | HMDB | O-Benzoylsulfimide | HMDB | O-Sulfobenzoic imide | HMDB | Sacarina | HMDB | Saccharin (JP15/nf) | HMDB | Saccharin acid | HMDB | Saccharin insoluble | HMDB | Saccharin, insoluble | HMDB | Saccharinol | HMDB | Saccharinose | HMDB | Saccharol | HMDB | Sacharin | HMDB | Stilalgin | HMDB | Sucre edulcor | HMDB | Sucrette | HMDB | Syncal | HMDB | Zaharina | HMDB | Saccharin sodium | MeSH, HMDB | Saccharin calcium | MeSH, HMDB | Calcium, saccharin | MeSH, HMDB | 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, ammonium salt | biospider | ammonium 3-oxo-3H-1,2-benzisothiazol-2-ide 1,1-dioxide | biospider | Saccharin | ChEBI |
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Predicted Properties | |
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Chemical Formula | C7H5NO3S |
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IUPAC name | 2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione |
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InChI Identifier | InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9) |
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InChI Key | CVHZOJJKTDOEJC-UHFFFAOYSA-N |
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Isomeric SMILES | O=C1NS(=O)(=O)C2=C1C=CC=C2 |
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Average Molecular Weight | 183.185 |
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Monoisotopic Molecular Weight | 182.999013721 |
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Classification |
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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). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzothiazoles |
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Sub Class | Not Available |
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Direct Parent | Benzothiazoles |
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Alternative Parents | |
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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
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Source: Biological location: |
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Role | Industrial application: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | Saccharin, 1 TMS, GC-MS Spectrum | splash10-006x-5940000000-c3d4fc7537245087aa01 | Spectrum | GC-MS | Saccharin, non-derivatized, GC-MS Spectrum | splash10-0fiv-9200000000-3cbd853d90d67ac630ab | Spectrum | GC-MS | Saccharin, non-derivatized, GC-MS Spectrum | splash10-006x-5940000000-c3d4fc7537245087aa01 | Spectrum | GC-MS | Saccharin, non-derivatized, GC-MS Spectrum | splash10-0006-2940000000-42addba0b789ed51670d | Spectrum | Predicted GC-MS | Saccharin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f89-2900000000-becdd7f75934373f608e | Spectrum | Predicted GC-MS | Saccharin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-001i-0900000000-4b6ed2bc790c007ba1d2 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-001i-0900000000-1548a4ac4e5c19442679 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-001i-0900000000-34f1a9ce4b083851e69f | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-001i-0900000000-20951911ba1a4f08d891 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-001i-0900000000-668e33ca497d39237e85 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-001i-0900000000-fdb874ff651646e63cab | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-001i-0900000000-65c93c049826341beddd | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-001i-0900000000-1548a4ac4e5c19442679 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-001i-0900000000-1548a4ac4e5c19442679 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-001i-0900000000-54eafaf51ea31a4d23c6 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-001i-0900000000-d248f91c063ab27c21d0 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-001i-0900000000-c92646389218a59f37b9 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-001i-1900000000-b50ceac4dba57f7be6c7 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-ITFT , negative | splash10-001i-0900000000-73352f91026a3f00a604 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-IT , negative | splash10-001i-0900000000-c9c9334260025c49503c | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QFT , negative | splash10-001i-0900000000-1548a4ac4e5c19442679 | 2017-09-14 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-8541df3050a01079f8cb | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-001l-7900000000-b92b2b5563f0682cf4c5 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Negative | splash10-001i-0900000000-d11c013b29981671dfd3 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0900000000-a62962f93c65565c0ef0 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001l-0900000000-9388e78a777b8d51a622 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-2900000000-8b225ba6c3775d43faa3 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-d247850c8363d99c278a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-1900000000-6caddc90acdcf108de82 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-db3e2a46b225fde95a28 | 2016-08-03 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4959 |
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ChEMBL ID | CHEMBL310671 |
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KEGG Compound ID | C12283 |
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Pubchem Compound ID | 5143 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB29723 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | 3348 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | LSA |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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