| 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 isethionic 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, 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 | | 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 |
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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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