EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	XD8BU85ZLK
EPA CompTox	DTXSID10935551

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

XD8BU85ZLK

EPA CompTox

DTXSID10935551


InChI Key	CKGHXNXUAQJNMJ-UHFFFAOYSA-M
Smiles	[Br-].ClC1=CC=C(OCC[N+](C)(C)CCCCCCCCCCCC)C=C1
InChI	InChI=1/C22H39ClNO.BrH/c1-4-5-6-7-8-9-10-11-12-13-18-24(2,3)19-20-25-22-16-14-21(23)15-17-22;/h14-17H,4-13,18-20H2,1-3H3;1H/q+1;/p-1

InChI Key

CKGHXNXUAQJNMJ-UHFFFAOYSA-M

Smiles

[Br-].ClC1=CC=C(OCC[N+](C)(C)CCCCCCCCCCCC)C=C1

InChI

InChI=1/C22H39ClNO.BrH/c1-4-5-6-7-8-9-10-11-12-13-18-24(2,3)19-20-25-22-16-14-21(23)15-17-22;/h14-17H,4-13,18-20H2,1-3H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C22H39ClNO
Molecular Weight	447.19
AlogP	3.72
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	9.23
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H39ClNO

Molecular Weight

447.19

AlogP

3.72

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

9.23

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	15687-13-5
NORMAN SUSDAT
FDA SRS	XD8BU85ZLK
PubChem	71686

Resources

Reference

CAS NUMBER

15687-13-5

NORMAN SUSDAT

FDA SRS

XD8BU85ZLK

PubChem

71686

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

DODECLONIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References