Marvin  07191313432D          

 10 10  0  0  0  0            999 V2000
    6.2725  -10.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725   -9.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857  -10.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593  -10.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593  -11.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857  -11.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725  -11.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2725  -12.6210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6989  -11.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461  -11.7917    0.0000 C   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  1  1  0  0  0  0
  6  3  1  0  0  0  0
  5  4  2  0  0  0  0
  7  5  1  0  0  0  0
 10  5  1  0  0  0  0
  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <ID>
CHEBI:34393

> <NAME>
4-chloro-3,5-dimethylphenol

> <DEFINITION>
A member of the class of phenols that is 3,5-xylenol which is substituted at position 4 by chlorine. It is bactericidal against most Gram-positive bacteria but less effective against Staphylococci and Gram-negative bacteria, and often inactive against Pseudomonas species. It is ineffective against bacterial spores.

> <STAR>
3

> <SYNONYM>
PCMX; parametaxylenol; parachlorometaxylenol; p-chloro-m-xylenol; p-chloro-3,5-xylenol; chloro-xylenol; 4-chloro-m-xylenol; 4-chloro-1-hydroxy-3,5-dimethylbenzene; 3,5-dimethyl-4-chlorophenol; 2-Chloro-m-xylenol; 2-chloro-5-hydroxy-m-xylene; 2-chloro-5-hydroxy-1,3-dimethylbenzene

> <IUPAC_NAME>
4-chloro-3,5-dimethylphenol

> <INN>
cloroxilenol; chloroxylenolum; chloroxylenol; chloroxylenol

> <BRAND_NAME>
Dettol; Benzytol

> <FORMULA>
C8H9ClO

> <MASS>
156.60900

> <MONOISOTOPIC_MASS>
156.03419

> <CHARGE>
0

> <SMILES>
Cc1cc(O)cc(C)c1Cl

> <INCHI>
InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3

> <INCHIKEY>
OSDLLIBGSJNGJE-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
88-04-0

> <REAXYS_REGISTRY_NUMBER>
1862539

> <CHEMIDPLUS>
88-04-0

> <KEGG_COMPOUND_ACCESSION>
C14715

> <KEGG_DRUG_ACCESSION>
D03473

> <LINCS_ACCESSION>
LSM-19962

> <NIST_CHEMISTRY_WEBBOOK>
88-04-0

> <WIKIPEDIA_ACCESSION>
Chloroxylenol

> <PUBMED_CITATION>
12927380; 15167195; 1608902; 17498419; 19818989; 21860168; 22865169; 27316554; 27857768; 28531838; 3855184; 6283866; 7779444; 8066978; 8265774; 8272409; 8906435; 9124667

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