Marvin  06110722242D          

  9  9  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  8  3  1  0  0  0  0
  4  1  1  0  0  0  0
  3  4  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <ID>
CHEBI:30746

> <NAME>
benzoic acid

> <DEFINITION>
A compound comprising a benzene ring core carrying a carboxylic acid substituent.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:22722; CHEBI:41051; CHEBI:3029

> <SYNONYM>
Phenylformic acid; Phenylcarboxylic acid; E210; Dracylic acid; BENZOIC ACID; Benzoic acid; Benzoesaeure; Benzenemethanoic acid; Benzeneformic acid; Benzenecarboxylic acid; Aromatic carboxylic acid; acide benzoique

> <IUPAC_NAME>
benzoic acid

> <FORMULA>
C7H6O2

> <MASS>
122.12130

> <MONOISOTOPIC_MASS>
122.03678

> <CHARGE>
0

> <SMILES>
OC(=O)c1ccccc1

> <INCHI>
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)

> <INCHIKEY>
WPYMKLBDIGXBTP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
636131

> <CAS_REGISTRY_NUMBER>
65-85-0

> <GMELIN_REGISTRY_NUMBER>
2946

> <REAXYS_REGISTRY_NUMBER>
636131

> <CHEMIDPLUS>
65-85-0

> <DRUGBANK_ACCESSION>
DB03793

> <KEGG_COMPOUND_ACCESSION>
C00180

> <KEGG_DRUG_ACCESSION>
D00038

> <KNAPSACK_ACCESSION>
C00000207

> <LINCS_ACCESSION>
LSM-37118

> <METACYC_ACCESSION>
BENZOATE

> <NIST_CHEMISTRY_WEBBOOK>
65-85-0

> <PDBECHEM_ACCESSION>
BEZ

> <WIKIPEDIA_ACCESSION>
Benzoic_Acid

> <YMDB_ACCESSION>
YMDB02301

> <PUBMED_CITATION>
16728954; 17439666; 18314336

$$$$