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: C6H6O2

Natural Isotopic Abundance Mass: 110.11064

Mono-Isotopic Molecular Masses:

  • C12N14: 110.0367794368
  • C13N14: 116.0569084636
  • C12N15: 110.0367794368
  • C13N15: 116.0569084636

InChI string: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

PubChem Compound (CID): 289
CAS Registry number: 12385-08-9 120-80-9
Sigma-Aldrich: C9510_SIAL
ChEBI: CHEBI:18135
EPA DSSTox: 257
ZINC: ZINC00330145
ChemIDplus: 012385089
UM-BBD: c0097
ChemSpider: 11316606
BIND: 1521
MMDB: 46692.25
NMRShiftDB: 10015977
KEGG Compound ID: C01785
PDB Compound ID: CAQ

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,