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: 122.1213400000

Mono-Isotopic Molecular Masses:

  • C12N14: 122.036779437
  • C13N14: 129.060263301
  • C12N15: 122.036779437
  • C13N15: 129.060263301

InChI string: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

PubChem Compound (CID): 243
KEGG Compound ID: C00180
ChemIDplus: 000065850
CAS Registry number: 8013-63-6 65-85-0
EINECS: 200-618-2
Caswell No.: 081
CCRIS: 1893
EPA Pesticide Chemical Code: 009101
HSDB: 704
FEMA No.: 2131
PDB Compound ID: BEZ BOX

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,