Biological Magnetic Resonance Data Bank

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


Graphical representations:


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Molecular Formula: C2H4O

Natural Isotopic Abundance Mass: 44.05256

Mono-Isotopic Molecular Masses:

  • C12N14: 44.0262147505
  • C13N14: 46.0329244261
  • C12N15: 44.0262147505
  • C13N15: 46.0329244261

InChI string: InChI=1S/C2H4O/c1-2-3/h2H,1H3

PubChem Compound (CID): 177
CAS Registry number: 75-07-0
Sigma-Aldrich: 36611_RIEDEL
ChEBI: CHEBI:15343
EPA DSSTox: 30609
UM-BBD: c0160
ChemSpider: 13876142
MMDB: 76460.30
KEGG Compound ID: C00084
NMRShiftDB: 10016744
MDL: MFCD00134115
PDB Compound ID: ACU MCB

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,