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CHEBI:177755 - Doconazole

ChEBI IDCHEBI:177755
ChEBI NameDoconazole
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H22Cl2N2O3
Net Charge0
Average Mass481.379
Monoisotopic Mass480.10075
SMILESClc1ccc([C@@]2(Cn3ccnc3)OC[C@H](COc3ccc(-c4ccccc4)cc3)O2)c(Cl)c1
InChIInChI=1S/C26H22Cl2N2O3/c27-21-8-11-24(25(28)14-21)26(17-30-13-12-29-18-30)32-16-23(33-26)15-31-22-9-6-20(7-10-22)19-4-2-1-3-5-19/h1-14,18,23H,15-17H2/t23-,26-/m0/s1
InChIKeyGNZHVEIGGFMLSP-OZXSUGGESA-N
Species of MetaboliteComponentSourceComments
Sus scrofa (ncbitaxon:9823) sausage (ENVO:00002166) MetaboLights (MTBLS2871)
ChEBI Ontology
Outgoing Relation(s)
Doconazole (CHEBI:177755) is a biphenyls (CHEBI:22888)
IUPAC Name 
1-[[(2R,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
Manual XrefsDatabases
13085393ChemSpider
D03883KEGG DRUG
Registry NumbersSources
CAS:59831-63-9ChemIDplus