EcoDrugPlus


Synonyms	Benzalkonium Benzalkonium cation Benzalkonium ion
Status
Molecule Category	Free-form
ATC	D08AJ01 D09AA11 R02AA16
UNII	7N6JUD5X6Y

Synonyms

Benzalkonium

Benzalkonium cation

Benzalkonium ion

Status

Molecule Category

Free-form

ATC

D08AJ01 D09AA11 R02AA16

UNII

7N6JUD5X6Y


InChI Key	VVZBFOKBSDGVGZ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
InChI	InChI=1S/C22H40N/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22/h14-16,18-19H,4-13,17,20-21H2,1-3H3/q+1

InChI Key

VVZBFOKBSDGVGZ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1

InChI

InChI=1S/C22H40N/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22/h14-16,18-19H,4-13,17,20-21H2,1-3H3/q+1

Property Name	Value
Molecular Formula	C22H40N+
Molecular Weight	318.57
AlogP	6.57
Number of Rotational Bond	14.0
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C22H40N+

Molecular Weight

318.57

AlogP

6.57

Number of Rotational Bond

14.0

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

23.0

Mechanism of Action	Action	Reference
Cell membrane disrupting agent	DISRUPTING AGENT	PubMed Other

Mechanism of Action

Action

Reference

Cell membrane disrupting agent

DISRUPTING AGENT

PubMed Other

Resources	Reference
ChEMBL	CHEMBL1187417
FDA SRS	7N6JUD5X6Y
SureChEMBL	SCHEMBL7125738
ZINC	ZINC000008214735

Resources

Reference

ChEMBL

FDA SRS

SureChEMBL

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

BENZALKONIUM

Structure

Physicochemical Descriptors

Pharmacology

Cross References