BMRB

Biological Magnetic Resonance Data Bank


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

Benzoate

Graphical representations:

Benzoate image

Molecular Formula: C7 H6 O2

Natural Isotopic Abundance Mass: 122.1213400000

Mono-Isotopic Molecular Masses:

  • C12N14: 122.036779437
  • C13N14: 129.060263301
  • C12N15: 122.036779437
  • C13N15: 129.060263301

InCHi String: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

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

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

PubChem Substance (SID):   85165104   149085   3480
PubChem Compound (CID):   243
KEGG: Compound ID   C00180
CAS Registry IDs:   8013-63-6   65-85-0
PDB Chemical Component   BEZ   BOX
Miscellaneous Databases and IDs:   ChemIDplus 000065850   EINECS 200-618-2   Caswell No. 081   CCRIS 1893   EPA Pesticide Chemical Code 009101   HSDB 704   FEMA No. 2131

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.