Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

3,4-Dihydroxybenzoic Acid

Graphical representations:


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Molecular Formula: C7H6O4

Natural Isotopic Abundance Mass: 154.12014

Mono-Isotopic Molecular Masses:

  • C12N14: 154.026608681
  • C13N14: 161.0500925456
  • C12N15: 154.026608681
  • C13N15: 161.0500925456

InChI string: InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)

CAS Registry number: 99-50-3
CambridgeSoft Corporation: 8090
ChemSpider: 13841226
EPA DSSTox: 1212
KEGG Compound ID: C00230
MMDB: 7143.20
PDB Compound ID: DHB
PubChem Compound (CID): 72
Sigma-Aldrich: 37580_FLUKA

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,