Biological Magnetic Resonance Data Bank

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

4-Aminobenzoic Acid

Graphical representations:

4-Aminobenzoic acid image

View large 3D structure

Molecular Formula: C7 H7 N O2

Natural Isotopic Abundance Mass: 137.1359800000

Mono-Isotopic Molecular Masses:

  • C12N14: 137.047678474
  • C13N14: 144.071162339
  • C12N15: 138.044713367
  • C13N15: 145.0681972319

InChI String: InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

isomeric and canonical SMILES: C1=CC(=CC=C1C(=O)O)N

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
4-aminobenzoic acid

PubChem Substance (SID):   85164912   152180   3847
PubChem Compound (CID):   978
KEGG: Compound ID   C00568
CAS Registry IDs:   150-13-0   8014-65-1
PDB Chemical Component   PAB
Miscellaneous Databases and IDs:   CHEBI 30753   NSC 7627   HSDB 6840   CCRIS 6209   Beilstein Handbook Reference 4-27-00-07875   EINECS 205-753-0

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,