Services
Research
Training
Industry
About us
ChEBI
Examples:
iron*
,
InChI=1S/CH4O/c1-2/h2H,1H3
,
caffeine
Advanced
Home
Advanced Search
Browse
Documentation
Download
Tools
About ChEBI
Submit
Contact us
DiNA
Statistics
Entity of the Month
Periodic Table
Ontology
Train online
User Manual
Annotation Manual
Developer Manual
FAQ's
BiNChE
libChEBI
Web Services
ChEBI
> Main
CHEBI:51330 - esoxybutynin chloride
Main
ChEBI Ontology
Automatic Xrefs
Reactions
Pathways
Models
ChEBI Name
esoxybutynin chloride
ChEBI ID
CHEBI:51330
Stars
This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download
Molfile
XML
SDF
Find compounds which contain this structure
Find compounds which resemble this structure
Take structure to the Advanced Search
Formulae
C22H31NO3.Cl.H
C22H32ClNO3
Net Charge
0
Average Mass
393.950
Monoisotopic Mass
393.20707
InChI
InChI=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
InChIKey
SWIJYDAEGSIQPZ-VZYDHVRKSA-N
SMILES
[H+].[Cl-].C1(CCCCC1)[C@@](C(OCC#CCN(CC)CC)=O)(C2=CC=CC=C2)O
ChEBI Ontology
Outgoing
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 (2
S
)-cyclohexyl(hydroxy)phenylacetate hydrochloride
Manual Xrefs
Databases
D04057
KEGG DRUG
DB01062
DrugBank
View more database links
Registry Number
Type
Source
230949-16-3
CAS Registry Number
ChemIDplus
Last Modified
16 August 2019