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Human Metabolome Database Version 3.5

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Showing metabocard for 2-Hydroxyethanesulfonate (HMDB03903)

Record Information
Version 3.5
Creation Date 2006-08-13 01:01:17 -0600
Update Date 2013-02-08 17:12:49 -0700
HMDB ID HMDB03903
Secondary Accession Numbers None
Metabolite Identification
Common Name 2-Hydroxyethanesulfonate
Description Isethionic acid C2H6O4S is a short chain alkane sulfonate containing hydroxy group, is a water soluble liquid used in the manufacture of mild, biodegradable and high foaming anionic surfactants which provides gentle cleansing and soft skin feel. A colorless, syrupy, strongly acidic liquid that can form detergents with oleic acid.
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. (2-Hydroxyethyl)sulfonate
  2. (2-Hydroxyethyl)sulfonic acid
  3. 2-Hydroxyethane-1-sulfonate
  4. 2-Hydroxyethane-1-sulfonic acid
  5. 2-Hydroxyethanesulfonate
  6. 2-Hydroxyethanesulfonic acid
  7. 2-Hydroxyethanesulphonate
  8. 2-Hydroxyethanesulphonic acid
  9. Ethanolsulfonate
  10. Ethanolsulfonic acid
  11. Hydroxyethylsulfonate
  12. Hydroxyethylsulfonic acid
  13. Isethionate
  14. Isethionic acid
  15. Isethionic acid sodium salt
  16. Kyselina isethionova
  17. Potassium 2-hydroxyethanesulfonate
  18. Potassium isethionate
  19. Sodium 2-hydroxyethanesulfonate
  20. Sodium 2-hydroxyethyl sulfonate
  21. Sodium beta-hydroxyethanesulfonate
  22. Sodium isethionate
Chemical Formula C2H6O4S
Average Molecular Weight 126.132
Monoisotopic Molecular Weight 125.99867937
IUPAC Name 2-hydroxyethane-1-sulfonic acid
Traditional IUPAC Name isethionic acid
CAS Registry Number 107-36-8
SMILES OCCS(O)(=O)=O
InChI Identifier InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
InChI Key SUMDYPCJJOFFON-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Organic Acids and Derivatives
Class Sulfonic Acids and Derivatives
Sub Class N/A
Other Descriptors
  • Organic Compounds
  • Sulfonic Acids
  • Sulfonyls
  • alkanesulfonic acid(ChEBI)
Substituents
  • Primary Alcohol
Direct Parent Sulfonic Acids and Derivatives
Ontology
Status Detected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations
  • Cytoplasm (predicted from logP)
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point < 25 °C Not Available
Boiling Point Not Available Not Available
Water Solubility 1000 mg/mL Not Available
LogP Not Available Not Available
Predicted Properties
Property Value Source
Water Solubility 103 g/L ALOGPS
LogP -2.17 ALOGPS
LogP -2.9 ChemAxon
LogS -0.09 ALOGPS
pKa (strongest acidic) -1.4 ChemAxon
pKa (strongest basic) -2.9 ChemAxon
Hydrogen Acceptor Count 4 ChemAxon
Hydrogen Donor Count 2 ChemAxon
Polar Surface Area 74.6 A2 ChemAxon
Rotatable Bond Count 2 ChemAxon
Refractivity 22.95 ChemAxon
Polarizability 10.43 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -1 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biofluid Locations
  • Urine
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Biofluid Status Value Age Sex Condition Comments
Urine Detected and not Quantified
Article_icon
Not Applicable Adult (>18 years old) Both Normal Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB023245
KNApSAcK ID Not Available
Chemspider ID 7578 Link_out
KEGG Compound ID C05123 Link_out
BioCyc ID CPD-3745 Link_out
BiGG ID Not Available
Wikipedia Link Isethionic acid Link_out
NuGOwiki Link HMDB03903 Link_out
Metagene Link HMDB03903 Link_out
METLIN ID 6987 Link_out
PubChem Compound 7866 Link_out
PDB ID Not Available
ChEBI ID 1157 Link_out
References
Synthesis Reference Chen, Zhiwen; Liao, Xiangxu; Qian, Weiqiang; et al. Process for preparation of hydroxyalkanesulfonic acids for plating solutions. Faming Zhuanli Shenqing Gongkai Shuomingshu (1990), 6 pp.
Material Safety Data Sheet (MSDS) Download (PDF)
General References
  1. Kersten A, Althaus C, Seitz HM, Pfahl HG, Sundmacher R: [Bilateral microsporidial keratitis in an HIV-positive patient with AIDS stage infection] Klin Monatsbl Augenheilkd. 1998 Jun;212(6):476-9. Pubmed: 9715470 Link_out