Marvin  09250610362D          

 10 10  0  0  0  0            999 V2000
   -1.6520    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520   -0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375   -0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230   -0.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6520    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375    1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2230    2.0938    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2230    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4914    0.8563    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  CHG  1   8  -1
M  END
> <ID>
CHEBI:28872

> <NAME>
o-toluate

> <DEFINITION>
A toluate that is the conjugate base of o-toluic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:19781

> <SYNONYM>
o-Toluate; o-Methylbenzoate; o-Methylbenzoate; 2-toluate

> <IUPAC_NAME>
2-methylbenzoate

> <FORMULA>
C8H7O2

> <MASS>
135.13998

> <MONOISOTOPIC_MASS>
135.04515

> <CHARGE>
-1

> <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)/p-1

> <INCHIKEY>
ZWLPBLYKEWSWPD-UHFFFAOYSA-M

> <REAXYS_REGISTRY_NUMBER>
1866622

> <KEGG_COMPOUND_ACCESSION>
C07215

$$$$