Biological Magnetic Resonance Data Bank

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


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Molecular Formula: C8H18N2O4S

Natural Isotopic Abundance Mass: 238.3045200000

Mono-Isotopic Molecular Masses:

  • C12N14: 238.098727767
  • C13N14: 246.125566469
  • C12N15: 240.092797553
  • C13N15: 246.125566469

InChI string: InChI=1/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)/f/h9H

IUPAC: 2-[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]ethanesulfonate

PubChem Compound (CID): 23830
CAS Registry number: 7365-45-9 75277-39-3
EINECS: 230-907-9
Beilstein Handbook Reference: 5-23-02-00379
NSC: 166663

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,