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CHEBI:1157 - isethionic acid

ChEBI IDCHEBI:1157
ChEBI Nameisethionic acid
Stars
DefinitionAn alkanesulfonic acid in which the sulfo group is directly linked to a 2-hydroxyethyl group.
Last Modified23 October 2015
DownloadsMolfile
FormulaC2H6O4S
Net Charge0
Average Mass126.133
Monoisotopic Mass125.99868
SMILESO=S(=O)(O)CCO
InChIInChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)
InChIKeySUMDYPCJJOFFON-UHFFFAOYSA-N
Wikipedia
Roles Classification
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
isethionic acid (CHEBI:1157) has role human metabolite (CHEBI:77746)
isethionic acid (CHEBI:1157) is a alkanesulfonic acid (CHEBI:47901)
isethionic acid (CHEBI:1157) is conjugate acid of isethionate (CHEBI:61904)
Incoming Relation(s)
isethionate (CHEBI:61904) is conjugate base of isethionic acid (CHEBI:1157)
IUPAC Name 
2-hydroxyethanesulfonic acid
Synonyms  Source
2-Hydroxyethane-1-sulfonic acidKEGG COMPOUND
2-Hydroxyethanesulfonic acidKEGG COMPOUND
2-hydroxyethylsulfonic acidChEBI
β-hydroxyethanesulfonic acidChEBI
Manual XrefsDatabases
C05123KEGG COMPOUND
CPD-3745MetaCyc
HMDB0003903HMDB
Isethionic_acidWikipedia
Registry NumbersSources
Reaxys:1751214Reaxys
CAS:107-36-8KEGG COMPOUND
CAS:107-36-8ChemIDplus