Marvin  05140621512D          

  8  8  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
    0.0000   -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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   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
    1.4290    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  4  2  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  5  7  2  0  0  0  0
  7  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <ID>
CHEBI:28054

> <NAME>
o-cresol

> <DEFINITION>
A cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10609; CHEBI:25617

> <SYNONYM>
orthocresol; ortho-cresol; o-Methylphenol; o-Kresol; o-cresylic acid; o-Cresol; 2-hydroxytoluene; 2-hydroxytoluene; 2-Hydroxytoluene; 2-hydroxy-1-methylbenzene; 2-cresol; 1-hydroxy-2-methylbenzene

> <IUPAC_NAME>
2-methylphenol

> <FORMULA>
C7H8O

> <MASS>
108.13780

> <MONOISOTOPIC_MASS>
108.05751

> <CHARGE>
0

> <SMILES>
Cc1ccccc1O

> <INCHI>
InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

> <INCHIKEY>
QWVGKYWNOKOFNN-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
506917

> <CAS_REGISTRY_NUMBER>
95-48-7

> <GMELIN_REGISTRY_NUMBER>
101619

> <REAXYS_REGISTRY_NUMBER>
506917

> <CHEMIDPLUS>
95-48-7

> <KEGG_COMPOUND_ACCESSION>
C01542

> <KNAPSACK_ACCESSION>
C00030878

> <NIST_CHEMISTRY_WEBBOOK>
95-48-7

> <PDBECHEM_ACCESSION>
JZ0

> <WIKIPEDIA_ACCESSION>
O-Cresol

> <PUBMED_CITATION>
15687000

$$$$