Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Isethionic Acid

Graphical representations:


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Molecular Formula: C2H6O4S

Natural Isotopic Abundance Mass: 126.1316400000

Mono-Isotopic Molecular Masses:

  • C12N14: 125.998679371
  • C13N14: 128.005389047
  • C12N15: 125.998679371
  • C13N15: 128.005389047

InChI string: InChI=1/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)/f/h4H

IUPAC: 2-hydroxyethanesulfonic acid

PubChem Compound (CID): 7866
KEGG Compound ID: C05123
CAS Registry number: 107-36-8 1561-99-5 1562-00-1 51694-03-2 57267-78-4
EINECS: 203-484-3
Beilstein Handbook Reference: 4-04-00-00084
NSC: 60516

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,