Mrv0541 08041411092D          

  9  9  0  0  0  0            999 V2000
   11.6816   -1.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6920   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9603   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3890   -2.2561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9811   -0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4133   -0.6031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2529   -1.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2633   -0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5316   -2.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <ID>
CHEBI:17254

> <NAME>
4-methylcatechol

> <DEFINITION>
A methylcatechol having a single methyl substituent at the 4-position. It has been isolated from Picea abies.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20442; CHEBI:43962; CHEBI:1897; CHEBI:12025

> <SYNONYM>
Toluene-3,4-diol; p-Methylpyrocatechol; p-Methylcatechol; Homopyrocatechol; Homocatechol; 4-Methylpyrocatechol; 4-methylcatechol; 4-Methylcatechol; 4-Methyl-1,2-dihydroxybenzene; 4-methyl-1,2-benzenediol; 4-Methyl-1,2-benzenediol; 3,4-dihydroxytoluene; 3,4-Dihydroxytoluene; 2-Hydroxy-4-methylphenol; 1,2-dihydroxy-4-methylbenzene; 1,2-Dihydroxy-4-methylbenzene

> <IUPAC_NAME>
4-methylbenzene-1,2-diol

> <FORMULA>
C7H8O2; C7H8O2

> <MASS>
124.13720

> <MONOISOTOPIC_MASS>
124.05243

> <CHARGE>
0

> <SMILES>
Cc1ccc(O)c(O)c1

> <INCHI>
InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

> <INCHIKEY>
ZBCATMYQYDCTIZ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
452-86-8

> <REAXYS_REGISTRY_NUMBER>
636512

> <CHEMIDPLUS>
452-86-8

> <DRUGBANK_ACCESSION>
DB04120

> <KEGG_COMPOUND_ACCESSION>
C06730

> <KNAPSACK_ACCESSION>
C00002660

> <NIST_CHEMISTRY_WEBBOOK>
452-86-8

> <PDBECHEM_ACCESSION>
MCT

> <WIKIPEDIA_ACCESSION>
4-Methylcatechol

> <PUBMED_CITATION>
18499097

$$$$