Ketcher 02242019102D 1   1.00000     0.00000     0

  9  9  0     0  0            999 V2000
    9.4636   -5.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4636   -4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7344   -4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7345   -5.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990   -6.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990   -7.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8566   -6.4696    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3281   -4.4652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  6  7  1  0     0  0
  5  8  1  0     0  0
  2  9  1  0     0  0
M  END
> <ID>
CHEBI:34395

> <NAME>
4-chloro-m-cresol

> <DEFINITION>
A hydroxytoluene that is 3-methylphenol which is substituted by a chlorine at position 4. A ryanodine receptor agonist.

> <STAR>
3

> <SYNONYM>
para-chloro-meta-cresol; para-chloro-meta-cresol; p-chlorocresol; p-chloro-m-cresol; 6-chloro-3-hydroxytoluene; 4-chloro-5-methylphenol; 3-methyl-4-chlorophenol; 2-chloro-5-hydroxytoluene; 1-chloro-2-methyl-4-hydroxybenzene

> <IUPAC_NAME>
4-chloro-3-methylphenol

> <FORMULA>
C7H7ClO

> <MASS>
142.580

> <MONOISOTOPIC_MASS>
142.01854

> <CHARGE>
0

> <SMILES>
C1=C(C=CC(=C1C)Cl)O

> <INCHI>
InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3

> <INCHIKEY>
CFKMVGJGLGKFKI-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
59-50-7

> <KEGG_COMPOUND_ACCESSION>
C14331

> <KEGG_DRUG_ACCESSION>
D03468

> <NIST_CHEMISTRY_WEBBOOK>
59-50-7

> <PDBECHEM_ACCESSION>
43M

> <WIKIPEDIA_ACCESSION>
P-Chlorocresol

> <PUBMED_CITATION>
10360873; 10625004; 12761215; 12884985; 12944669; 15491450; 15537710; 16168959; 16530265; 16601083; 16807860; 19904006; 20818538; 23561324; 25479114; 27591377; 30655298; 30684528; 31165076; 31988840

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