ACD/Labs02022409483D

  9  9  0  0  0  0  0  0  0  0  1 V2000
   12.0075   -4.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3112   -5.4468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0074   -8.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1593   -6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1593   -7.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8557   -7.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0075   -5.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8557   -6.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0073   -9.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <ID>
CHEBI:39713

> <NAME>
2-amino-4-methylphenol

> <DEFINITION>
A hydroxytoluene that is phenol substituted by amino and methyl groups at positions 2 and 4, respectively. It is a metabolite of disperse yellow 3.

> <STAR>
3

> <SYNONYM>
6-hydroxy-m-toluidine; 5-methyl-2-hydroxyaniline; 4-methyl-o-aminophenol; 4-methyl-2-aminophenol; 3-amino-4-hydroxytoluene; 2-hydroxy-5-methylaniline; 2-amino-p-cresol; 2-amino-4-cresol; 1-hydroxy-2-amino-4-methylbenzene; 1-amino-2-hydroxy-5-methylbenzene; (2-hydroxy-5-methylphenyl)amine

> <IUPAC_NAME>
2-amino-4-methylphenol

> <FORMULA>
C7H9NO

> <MASS>
123.155

> <MONOISOTOPIC_MASS>
123.06841

> <CHARGE>
0

> <SMILES>
CC1=CC(N)=C(O)C=C1

> <INCHI>
InChI=1S/C7H9NO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,8H2,1H3

> <INCHIKEY>
ZMXYNJXDULEQCK-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
95-84-1

> <REAXYS_REGISTRY_NUMBER>
606494

> <DRUGBANK_ACCESSION>
DB04533

> <METACYC_ACCESSION>
CPD-7366

> <PDBECHEM_ACCESSION>
2AC

> <PUBMED_CITATION>
10877799; 12101181; 16388883; 1794970; 19212757; 21579439; 22624827; 23782357; 27894775; 32314779; 32836156; 37504893

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