EcoDrugPlus


Synonyms	Methantheline Methantheline cation Methantheline ion Methanthelinium
Status
Molecule Category	Free-form
ATC	A03AB07
UNII	36EI79TX7I
EPA CompTox	DTXSID7046964


InChI Key	GZHFODJQISUKAY-UHFFFAOYSA-N
Smiles	CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21
InChI	InChI=1S/C21H26NO3/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20/h6-13,20H,4-5,14-15H2,1-3H3/q+1

Property Name	Value
Molecular Formula	C21H26NO3+
Molecular Weight	340.44
AlogP	3.95
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	35.53
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	25.0

Resources	Reference
CAS NUMBER	5818-17-7
ChEBI	6817
ChEMBL	CHEMBL1201264
DrugBank	DB00940
DrugCentral	1736
FDA SRS	36EI79TX7I
Human Metabolome Database	HMDB0015075
KEGG	C07849
PharmGKB	PA164747037
PubChem	4097
SureChEMBL	SCHEMBL77917
ZINC	ZINC000001530932

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

METHANTHELINE

Structure

Physicochemical Descriptors

Related Entries

Cross References