BMRB

Biological Magnetic Resonance Data Bank


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

Phthalic acid

Graphical representations:

Phthalic acid image

Molecular Formula: C8 H6 O4

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)

canonical and isomeric SMILES: C1=CC=C(C(=C1)C(=O)O)C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
phthalic acid

PubChem Substance (SID):   85165184   10537519   7852976
PubChem Compound (CID):   1017
KEGG: Compound ID   C01606
CAS Registry IDs:   72845-50-2   88-99-3
PDB Chemical Component   PHT
Miscellaneous Databases and IDs:   Sigma-Aldrich 04924_FLUKA   ChEBI CHEBI:29069   EPA DSSTox 1484   BioCyc PHTHALATE   ChemIDplus 072845502   ChemSpider 15211648   MMDB 10691.13   NMRShiftDB 10021260   NIST Chemistry WebBook 4129414894

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.