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: C9H10O2

Natural Isotopic Abundance Mass: 150.1745

Mono-Isotopic Molecular Masses:

  • C12N14: 150.0680795652
  • C13N14: 159.0982731054
  • C12N15: 150.0680795652
  • C13N15: 159.0982731054

InChI string: InChI=1S/C9H10O2/c1-7-4-3-5-9(6-7)11-8(2)10/h3-6H,1-2H3

PubChem Compound (CID): 67406
CAS Registry number: 122-46-3
ChEBI: CHEBI:615755
NMRShiftDB: 10025063
ZINC: ZINC04284473
NIST: 200315570
MMCD: cq_17577
MDL: MFCD00041910

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,