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: C7H6O2

Natural Isotopic Abundance Mass: 122.12134

Mono-Isotopic Molecular Masses:

  • C12N14: 122.0367794368
  • C13N14: 129.0602633014
  • C12N15: 122.0367794368
  • C13N15: 129.0602633014

InChI string: InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H

PubChem Compound (CID): 6998
CAS Registry number: 90-02-8
Sigma-Aldrich: S356_ALDRICH
ChEBI: CHEBI:16008
EPA DSSTox: 26542
ZINC: ZINC00896073
KEGG Compound ID: C06202
NMRShiftDB: 10005738
NIST Chemistry WebBook: 1792148430
MMCD: cq_03499
MDL: MFCD00003317
PDB Compound ID: NK

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,