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: C12H8O

Natural Isotopic Abundance Mass: 168.19132

Mono-Isotopic Molecular Masses:

  • C12N14: 168.0575148789
  • C13N14: 180.0977729325
  • C12N15: 168.0575148789
  • C13N15: 180.0977729325

InChI string: InChI=1S/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

PubChem Compound (CID): 568
CAS Registry number: 132-64-9 214827-48-2
Sigma-Aldrich: 236373_ALDRICH
ChEBI: CHEBI:28145
HSDB: 2163
ChemIDplus: 000132649
ChemSpider: 11500065
EINECS: 205-071-3
CCRIS: 1436
NMRShiftDB: 10008777
NIAID: 018166
DTP/NCI: 1245
EPA DSSTox: 31147
ZINC: ZINC03861058
UM-BBD: c0039
KEGG Compound ID: C07729
ChemDB: 3969633
NIST Chemistry WebBook: 1993488379
MMCD: cq_04660
MDL: MFCD00004968

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,