Biological Magnetic Resonance Data Bank

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

4-hydroxybenzoic Acid

4-hydroxybenzoic Acid synonyms

4-hydroxybenzoic acid


Graphical representations:

4-hydroxybenzoic acid image

View large 3D structure

Molecular Formula: C7 H6 O2

Natural Isotopic Abundance Mass: 122.12134

Mono-Isotopic Molecular Masses:

  • C12N14: 122.0367794368
  • C13N14: 129.0602633014
  • C12N15: 122.0367794368
  • C13N15: 129.0602633014

InChI String: InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/f/h9H

Canonical and Isomeric SMILES: C1=C(C=CC(=C1)O)C(O)=O

4-hydroxybenzoic acid

PubChem Substance (SID):   n/a
PubChem Compound (CID):   n/a
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
NMR Lignin Database 58
Miscellaneous Databases and IDs:   n/a

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,