ChEBI


  9  9  0  0  0  0  0  0  0  0  1 V2000
   10.8680   -5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8680   -7.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162   -5.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162   -7.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644   -5.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5644   -7.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7162   -3.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   -5.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0198   -7.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
M  END
> <ID>
CHEBI:18404

> <NAME>
3-methylcatechol

> <DEFINITION>
A methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43829; CHEBI:887; CHEBI:11857; CHEBI:20127

> <SYNONYM>
3-methylcatechol; 3-METHYLCATECHOL; 3-Methylcatechol; 2,3-Dihydroxytoluene; 2,3-dihydroxytoluene

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

> <FORMULA>
C7H8O2

> <MASS>
124.13722

> <MONOISOTOPIC_MASS>
124.05243

> <CHARGE>
0

> <SMILES>
Cc1cccc(O)c1O

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

> <INCHIKEY>
PGSWEKYNAOWQDF-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
488-17-5

> <REAXYS_REGISTRY_NUMBER>
774602

> <CHEMIDPLUS>
488-17-5

> <DRUGBANK_ACCESSION>
DB03454

> <KEGG_COMPOUND_ACCESSION>
C02923

> <METACYC_ACCESSION>
CPD-111

> <PDBECHEM_ACCESSION>
MBD

> <WIKIPEDIA_ACCESSION>
3-Methylcatechol

> <PUBMED_CITATION>
20582618; 22854893; 23250222

$$$$