Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Phthalic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C8H6O4

Natural Isotopic Abundance Mass: 166.13084

Mono-Isotopic Molecular Masses:

  • C12N14: 166.026608681
  • C13N14: 174.0534473834
  • C12N15: 166.026608681
  • C13N15: 174.0534473834

InChI string: InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)

PubChem Compound (CID): 1017
CAS Registry number: 72845-50-2 88-99-3
Sigma-Aldrich: 04924_FLUKA
ChEBI: CHEBI:29069
EPA DSSTox: 1484
ChemIDplus: 072845502
ChemSpider: 15211648
MMDB: 10691.13
NMRShiftDB: 10021260
KEGG Compound ID: C01606
NIST Chemistry WebBook: 4129414894
PDB Compound ID: PHT

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,