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:


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Molecular Formula: C12H8O4

Natural Isotopic Abundance Mass: 216.18952

Mono-Isotopic Molecular Masses:

  • C12N14: 216.0422587452
  • C13N14: 228.0825167988
  • C12N15: 216.0422587452
  • C13N15: 228.0825167988

InChI string: InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3

PubChem Compound (CID): 2355
CAS Registry number: 484-20-8
MMCD: cq_01015
CAS Registry number: 484-20-8
EPA DSSTox: 33110
HSDB: 3466
ChemIDplus: 000484208
EINECS: 207-604-5
CCRIS: 4348
KEGG Compound ID: D07521
Beilstein Handbook Reference: 5-19-06-00004
NCGC: NCGC00091582-03
NIST: 2826565713

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,