| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:26:52 UTC |
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| Update date | 2015-10-09 22:33:37 UTC |
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| Primary ID | FDB023245 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 2-Hydroxyethanesulfonate |
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| Description | 2-Hydroxyethanesulfonate, also known as isethionate or 2-hydroxyethylsulfonic acid, belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). 2-Hydroxyethanesulfonate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Hydroxyethanesulfonate exists in all living organisms, ranging from bacteria to humans. |
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| CAS Number | 107-36-8 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 2-Hydroxyethane-1-sulfonic acid | ChEBI | | 2-Hydroxyethanesulfonic acid | ChEBI | | 2-Hydroxyethylsulfonic acid | ChEBI | | beta-Hydroxyethanesulfonic acid | ChEBI | | Isethionic acid | Kegg | | Isethionate | Kegg | | 2-Hydroxyethane-1-sulfonate | Generator | | 2-Hydroxyethane-1-sulphonate | Generator | | 2-Hydroxyethane-1-sulphonic acid | Generator | | 2-Hydroxyethanesulphonate | Generator | | 2-Hydroxyethanesulphonic acid | Generator | | 2-Hydroxyethylsulfonate | Generator | | 2-Hydroxyethylsulphonate | Generator | | 2-Hydroxyethylsulphonic acid | Generator | | b-Hydroxyethanesulfonate | Generator | | b-Hydroxyethanesulfonic acid | Generator | | b-Hydroxyethanesulphonate | Generator | | b-Hydroxyethanesulphonic acid | Generator | | beta-Hydroxyethanesulfonate | Generator | | beta-Hydroxyethanesulphonate | Generator | | beta-Hydroxyethanesulphonic acid | Generator | | Β-hydroxyethanesulfonate | Generator | | Β-hydroxyethanesulfonic acid | Generator | | Β-hydroxyethanesulphonate | Generator | | Β-hydroxyethanesulphonic acid | Generator | | (2-Hydroxyethyl)sulfonate | HMDB | | (2-Hydroxyethyl)sulfonic acid | HMDB | | Ethanolsulfonate | HMDB | | Ethanolsulfonic acid | HMDB | | Hydroxyethylsulfonate | HMDB | | Hydroxyethylsulfonic acid | HMDB | | Isethionic acid sodium salt | HMDB | | Kyselina isethionova | HMDB | | Potassium 2-hydroxyethanesulfonate | HMDB | | Potassium isethionate | HMDB | | Sodium 2-hydroxyethanesulfonate | HMDB | | Sodium 2-hydroxyethyl sulfonate | HMDB | | Sodium beta-hydroxyethanesulfonate | HMDB | | Sodium isethionate | HMDB | | Isethionate, sodium | HMDB | | Acid, isethionic | HMDB | | Isethionic acid monopotassium salt | HMDB | | Isethionic acid monosodium salt | HMDB | | Acid, hydroxyethylsulfonic | HMDB | | Isethionic acid monoammonium salt | HMDB | | 2-Hydroxyethanesulfonate | Generator | | β-hydroxyethanesulfonate | Generator | | β-hydroxyethanesulfonic acid | Generator | | β-hydroxyethanesulphonate | Generator | | β-hydroxyethanesulphonic acid | Generator |
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| Predicted Properties | |
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| Chemical Formula | C2H6O4S |
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| IUPAC name | 2-hydroxyethane-1-sulfonic acid |
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| InChI Identifier | InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6) |
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| InChI Key | SUMDYPCJJOFFON-UHFFFAOYSA-N |
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| Isomeric SMILES | OCCS(O)(=O)=O |
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| Average Molecular Weight | 126.132 |
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| Monoisotopic Molecular Weight | 125.99867937 |
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| Classification |
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| Description | belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom). |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic sulfonic acids and derivatives |
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| Sub Class | Organosulfonic acids and derivatives |
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| Direct Parent | Organosulfonic acids |
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| Alternative Parents | |
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| Substituents | - Alkanesulfonic acid
- Sulfonyl
- Organosulfonic acid
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Organosulfur compound
- Organooxygen compound
- Alcohol
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | Source: Biological location: |
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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 | Solid | |
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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 | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-000y-9100000000-91c2f22c70185fb5bafe | JSpectraViewer | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00dj-9300000000-7f0eccc0156cbd7e5b23 | JSpectraViewer | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-004i-0900000000-b8df238a554a2725a4d6 | JSpectraViewer | MoNA | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-004i-6900000000-c72536efb4cfd09b2759 | JSpectraViewer | MoNA | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-001i-9000000000-61473ee5b4612e7ca273 | JSpectraViewer | MoNA | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-001i-9000000000-d85e73096201062faad2 | JSpectraViewer | MoNA | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , negative | splash10-004i-9000000000-ce44d57a4275daa8f563 | JSpectraViewer | MoNA | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00e9-6900000000-c1573e4b7aa0acf67018 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0089-9600000000-894c171421adedc823bb | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9000000000-b8c542a1a77eb7a6a191 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-056r-0900000000-f83dca3bb4164fb39fc2 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-054k-8900000000-111dba10014f3cc5c403 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-056r-9300000000-5cc44eb483ce09d49510 | JSpectraViewer |
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| External Links |
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| ChemSpider ID | 7578 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C05123 |
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| Pubchem Compound ID | 7866 |
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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 | HMDB03903 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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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 | Not Available |
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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 | Isethionic acid |
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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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