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:


View large 3D structure

Molecular Formula: C3H9NO

Natural Isotopic Abundance Mass: 75.10966

Mono-Isotopic Molecular Masses:

  • C12N14: 75.0684139162
  • C13N14: 78.0784784296
  • C12N15: 76.0654488094
  • C13N15: 79.0755133228

InChI string: InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m0/s1

PubChem Compound (CID): 4
CAS Registry number: 1674-56-2 78-96-6
CCRIS: 2284
DTP/NCI: 3188
BIND: 1849
ZINC: ZINC04658588
HSDB: 5224
NMRShiftDB: 10024069
ChemIDplus: 000078966
NIST: 1415461602
EPA DSSTox: 1764
EINECS: 201-162-7
Beilstein Handbook Reference: 4-04-00-01665
PDB Compound ID: FOP

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,