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CHEBI:51330 - esoxybutynin chloride

ChEBI IDCHEBI:51330
ChEBI Nameesoxybutynin chloride
Stars
Last Modified16 August 2019
SubmitterInma Spiteri
DownloadsMolfile
FormulaH.C22H31NO3.Cl
Net Charge0
Average Mass393.955
Monoisotopic Mass393.20707
SMILESCCN(CC)CC#CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1.[Cl-].[H+]
InChIInChI=1S/C22H31NO3.ClH/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;1H/t22-;/m1./s1
InChIKeySWIJYDAEGSIQPZ-VZYDHVRKSA-N
ChEBI Ontology
Outgoing Relation(s)
esoxybutynin chloride (CHEBI:51330) has part esoxybutynin (CHEBI:51329)
esoxybutynin chloride (CHEBI:51330) is a hydrochloride (CHEBI:36807)
IUPAC Name 
4-(diethylamino)but-2-yn-1-yl (2S)-cyclohexyl(hydroxy)phenylacetate hydrochloride
Manual XrefsDatabases
D04057KEGG DRUG
DB01062DrugBank
Registry NumbersSources
CAS:230949-16-3ChemIDplus