Marvin  05141010462D          

 13 13  0  0  0  0            999 V2000
    6.7218   -6.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -6.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9994   -7.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7140   -8.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335   -7.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335   -6.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1484   -6.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622   -6.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5771   -6.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2912   -6.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5781   -5.5501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061   -6.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2832   -8.0165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  2  0  0  0  0
 10 12  1  0  0  0  0
  6  1  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <ID>
CHEBI:3642

> <NAME>
chlorphenesin

> <DEFINITION>
Glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:704618; CHEBI:480431

> <SYNONYM>
p-chlorophenyl-alpha-glyceryl ether; glycerol alpha-p-chlorophenyl ether; Chlorphenesin; chlorphenesin; 3-(p-chlorophenoxy)propane-1,2-diol; 3-(p-chlorophenoxy)-1,2-propanediol; 3-(4-chlorophenoxy)-1,2-propanediol

> <IUPAC_NAME>
3-(4-chlorophenoxy)propane-1,2-diol

> <INN>
clorfenesina; chlorphenesinum; chlorphenesine; chlorphenesin

> <FORMULA>
C9H11ClO3

> <MASS>
202.63500

> <MONOISOTOPIC_MASS>
202.03967

> <CHARGE>
0

> <SMILES>
OCC(O)COc1ccc(Cl)cc1

> <INCHI>
InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2

> <INCHIKEY>
MXOAEAUPQDYUQM-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2210845

> <CAS_REGISTRY_NUMBER>
104-29-0

> <REAXYS_REGISTRY_NUMBER>
2210845

> <CHEMIDPLUS>
104-29-0

> <DRUGBANK_ACCESSION>
DB00856

> <KEGG_COMPOUND_ACCESSION>
C07928

> <WIKIPEDIA_ACCESSION>
Chlorphenesin

> <PUBMED_CITATION>
17178228

$$$$