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: C6H4O4

Natural Isotopic Abundance Mass: 108.09476

Mono-Isotopic Molecular Masses:

  • C12N14: 108.0211293726
  • C13N14: 114.0412583994
  • C12N15: 108.0211293726
  • C13N15: 114.0412583994

InChI string: InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

CAS Registry number: 106-51-4 19052-63-2 3225-29-4 51226-74-5 54560-36-0
CCRIS: 933
Caswell No.: 719C
ChEBI: CHEBI:16509
ChemDB: 3967976
ChemIDplus: 003225294
DTP/NCI: 36324
EINECS: 203-405-2
EPA DSSTox: 145
EPA Pesticide Chemical Code: 059805
HSDB: 1111
KEGG Compound ID: C00472
NCGC: NCGC00015139-01
NIAID: 000153
NIST: 4188444502
NIST Chemistry WebBook: 4188444502
NMRShiftDB: 10015929
PubChem Compound (CID): 4650
UM-BBD: c0261

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,