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: C8H10O

Natural Isotopic Abundance Mass: 122.1644

Mono-Isotopic Molecular Masses:

  • C12N14: 122.0731649431
  • C13N14: 130.1000036455
  • C12N15: 122.0731649431
  • C13N15: 130.1000036455

InChI string: InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

PubChem Compound (CID): 31242
CAS Registry number: 123-07-9
Sigma-Aldrich: E44205_ALDRICH
EPA DSSTox: 22447
BioCyc: CPD-10596
ZINC: ZINC01690956
KEGG Compound ID: C13637
NMRShiftDB: 10008890
ChemDB: 3969620
NIST Chemistry WebBook: 3232221708
MMCD: cq_09630
MDL: MFCD00002393
PDB Compound ID: ETY

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,