EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	72R7F44611
EPA CompTox	DTXSID10952041

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

72R7F44611

EPA CompTox

DTXSID10952041


InChI Key	BOCNKEKVCTZYIX-UHFFFAOYSA-M
Smiles	[Br-].O(CC[N+](C)(CC)CC)C(C=1C=CC=CC1)(C)C2CC3C=CC2C3
InChI	InChI=1/C22H34NO.BrH/c1-5-23(4,6-2)14-15-24-22(3,20-10-8-7-9-11-20)21-17-18-12-13-19(21)16-18;/h7-13,18-19,21H,5-6,14-17H2,1-4H3;1H/q+1;/p-1

InChI Key

BOCNKEKVCTZYIX-UHFFFAOYSA-M

Smiles

[Br-].O(CC[N+](C)(CC)CC)C(C=1C=CC=CC1)(C)C2CC3C=CC2C3

InChI

InChI=1/C22H34NO.BrH/c1-5-23(4,6-2)14-15-24-22(3,20-10-8-7-9-11-20)21-17-18-12-13-19(21)16-18;/h7-13,18-19,21H,5-6,14-17H2,1-4H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C22H34NO
Molecular Weight	407.18
AlogP	1.62
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	9.23
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H34NO

Molecular Weight

407.18

AlogP

1.62

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

9.23

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	29546-59-6
NORMAN SUSDAT
FDA SRS	72R7F44611
PubChem	34625

Resources

Reference

CAS NUMBER

29546-59-6

NORMAN SUSDAT

FDA SRS

72R7F44611

PubChem

34625

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, 3 November 2025

CICLONIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References