EcoDrugPlus


Synonyms	Anisotropine Octatropine
Status
Molecule Category	Free-form
UNII	MJJ5G1G8OM
EPA CompTox	DTXSID901016372

Synonyms

Anisotropine

Octatropine

Status

Molecule Category

Free-form

UNII

MJJ5G1G8OM

EPA CompTox

DTXSID901016372


InChI Key	XGGHHHBGPSNXFE-ZSHCYNCHSA-N
Smiles	CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C
InChI	InChI=1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1/t14-,15+,16+

InChI Key

XGGHHHBGPSNXFE-ZSHCYNCHSA-N

Smiles

CCCC(CCC)C(=O)O[C@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)C

InChI

InChI=1S/C17H32NO2/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4/h13-16H,5-12H2,1-4H3/q+1/t14-,15+,16+

Property Name	Value
Molecular Formula	C17H32NO2+
Molecular Weight	282.45
AlogP	3.52
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	26.3
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H32NO2+

Molecular Weight

282.45

AlogP

3.52

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

26.3

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	25333-49-7
ChEMBL	CHEMBL1186610
DrugCentral	223
FDA SRS	MJJ5G1G8OM
ZINC	ZINC000100036830

Resources

Reference

CAS NUMBER

ChEMBL

DrugCentral

FDA SRS

ZINC

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

ANISOTROPINE

Structure

Physicochemical Descriptors

Cross References