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: C6H6O3

Natural Isotopic Abundance Mass: 126.11004

Mono-Isotopic Molecular Masses:

  • C12N14: 126.0316940589
  • C13N14: 132.0518230857
  • C12N15: 126.0316940589
  • C13N15: 132.0518230857

InChI string: InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3

PubChem Compound (CID): 8369
CAS Registry number: 118-71-8
Sigma-Aldrich: H43407_ALDRICH
ChemIDplus: 000118718
ChemSpider: 8066
EINECS: 204-271-8
CCRIS: 3467
NIAID: 009883
DTP/NCI: 2829
EPA DSSTox: 33620
ZINC: ZINC00164488
NIH Clinical Collection: SAM001246871
KEGG Compound ID: C11918
NCGC: NCGC00178231-01
ChemDB: 4556402
Beilstein Handbook Reference: 5-18-01-00114
NIST Chemistry WebBook: 2686801915
MMCD: cq_08492
MDL: MFCD00006578

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,