Marvin  09250610352D          

 10 10  0  0  0  0            999 V2000
   -1.0270    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    2.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    2.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  9  2  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <ID>
CHEBI:36632

> <NAME>
o-toluic acid

> <DEFINITION>
A methylbenzoic acid that is benzoic acid substituted by a methyl group at position 2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10610; CHEBI:19782

> <SYNONYM>
Orthotoluic acid; o-Toluylic acid; o-Toluic Acid; 2-toluic acid; 2-Methylbenzoic acid

> <IUPAC_NAME>
2-methylbenzoic acid

> <FORMULA>
C8H8O2

> <MASS>
136.14792

> <MONOISOTOPIC_MASS>
136.05243

> <CHARGE>
0

> <SMILES>
Cc1ccccc1C(O)=O

> <INCHI>
InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)

> <INCHIKEY>
ZWLPBLYKEWSWPD-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1072103

> <CAS_REGISTRY_NUMBER>
118-90-1

> <REAXYS_REGISTRY_NUMBER>
1072103

> <CHEMIDPLUS>
118-90-1

> <KEGG_COMPOUND_ACCESSION>
C07215

> <NIST_CHEMISTRY_WEBBOOK>
118-90-1

> <WIKIPEDIA_ACCESSION>
O-Toluic_acid

> <PUBMED_CITATION>
16012080; 21793062; 23608356

$$$$