Marvin  05140621532D          

  8  8  0  0  0  0            999 V2000
    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <ID>
CHEBI:17847

> <NAME>
p-cresol

> <DEFINITION>
A cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44726; CHEBI:1816; CHEBI:20352; CHEBI:11981

> <SYNONYM>
paracresol; p-tolyl alcohol; p-methylphenol; p-Kresol; P-CRESOL; p-Cresol; 4-Methylphenol; 4-methylphenol; 4-Hydroxytoluene; 4-Cresol; 1-hydroxy-4-methylbenzene

> <IUPAC_NAME>
4-methylphenol

> <FORMULA>
C7H8O

> <MASS>
108.13782

> <MONOISOTOPIC_MASS>
108.05751

> <CHARGE>
0

> <SMILES>
Cc1ccc(O)cc1

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

> <INCHIKEY>
IWDCLRJOBJJRNH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1305151

> <CAS_REGISTRY_NUMBER>
106-44-5

> <GMELIN_REGISTRY_NUMBER>
2779

> <REAXYS_REGISTRY_NUMBER>
1305151

> <CHEMIDPLUS>
106-44-5

> <DRUGBANK_ACCESSION>
DB01688

> <KEGG_COMPOUND_ACCESSION>
C01468

> <KNAPSACK_ACCESSION>
C00002645

> <METACYC_ACCESSION>
CPD-108

> <NIST_CHEMISTRY_WEBBOOK>
106-44-5

> <PDBECHEM_ACCESSION>
PCR

> <WIKIPEDIA_ACCESSION>
P-cresol

> <PUBMED_CITATION>
12427124; 17660685

$$$$