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/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

PubChem Compound (CID): 5054
CAS Registry number: 26982-54-7 6025-45-2 108-46-3
Sigma-Aldrich: R5645_SIAL
ChEBI: CHEBI:27810
ChemBank: SPBio_001379
HSDB: 722
ChemIDplus: 026982547
Caswell No.: 723
ChemSpider: 16285695
MMDB: 61021.13
EINECS: 203-585-2
CCRIS: 4052
NMRShiftDB: 10006033
EPA Pesticide Chemical Code: 071401
CambridgeSoft Corporation: 8356
EPA DSSTox: 1238
ZINC: ZINC00002028
UM-BBD: c0265
KEGG Compound ID: D00133
Beilstein Handbook Reference: 4-06-00-05658
ChemDB: 3968393
NIST Chemistry WebBook: 2086153744
PDB Compound ID: RCO

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,