EcoDrugPlus


Synonyms	Demecarium Demecarium cation Demecarium ion
Status
Molecule Category	Free-form
ATC	S01EB04
UNII	ILP8XJ8R5K
EPA CompTox	DTXSID2046965


InChI Key	RWZVPVOZTJJMNU-UHFFFAOYSA-N
Smiles	CN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1
InChI	InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2

Property Name	Value
Molecular Formula	C32H52N4O4+2
Molecular Weight	556.79
AlogP	6.76
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	15.0
Polar Surface Area	59.08
Heavy Atoms	40.0

Resources	Reference
CAS NUMBER	16505-84-3
ChEBI	59719
ChEMBL	CHEMBL1201229
DrugBank	DB00944
DrugCentral	801
FDA SRS	ILP8XJ8R5K
Human Metabolome Database	HMDB0015079
PubChem	5966
SureChEMBL	SCHEMBL61421
ZINC	ZINC000003875376

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 23^rd March 2026

DEMECARIUM

Structure

Physicochemical Descriptors

Related Entries

Cross References