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: C9H8O

Natural Isotopic Abundance Mass: 132.15922

Mono-Isotopic Molecular Masses:

  • C12N14: 132.0575148789
  • C13N14: 141.0877084191
  • C12N15: 132.0575148789
  • C13N15: 141.0877084191

InChI string: InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2

PubChem Compound (CID): 6735
CAS Registry number: 83-33-0
Sigma-Aldrich: I2304_ALDRICH
ChEBI: CHEBI:17404
UM-BBD: c0395
ChemSpider: 11398330
NMRShiftDB: 21130
KEGG Compound ID: C01504
DTP/NCI: 2581
NIST Chemistry WebBook: 1906806737
MMCD: cq_00984
MDL: MFCD00003785

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,