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: C2H5NO

Natural Isotopic Abundance Mass: 59.0672

Mono-Isotopic Molecular Masses:

  • C12N14: 59.0371137878
  • C13N14: 61.0438234634
  • C12N15: 60.034148681
  • C13N15: 62.0408583566

InChI string: InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

PubChem Compound (CID): 178
CAS Registry number: 60-35-5
PDB Compound ID: ACM CNM
MDL number: MFCD00008023
Beilstein Registry Number: 1071207
EC Number: 200-473-5
MMCD: cq_03523
CAS Registry number: 60-35-5
Sigma-Aldrich: A0500_SIAL
EPA DSSTox: 20005
HSDB: 4006
Caswell No.: 003H
ChemSpider: 14614768
BIND: 1256
KEGG Compound ID: C06244

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,