EcoDrugPlus


Synonyms	Domiphen Domiphen cation Domiphen ion Phenododecinium
Status
Molecule Category	Free-form
ATC	A01AB06
UNII	4AZL56CU0F
EPA CompTox	DTXSID2048080

Synonyms

Domiphen

Domiphen cation

Domiphen ion

Phenododecinium

Status

Molecule Category

Free-form

ATC

A01AB06

UNII

4AZL56CU0F

EPA CompTox

DTXSID2048080


InChI Key	YXUPZGKORWTXID-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
InChI	InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1

InChI Key

YXUPZGKORWTXID-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1

InChI

InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1

Property Name	Value
Molecular Formula	C22H40NO+
Molecular Weight	334.57
AlogP	6.06
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	15.0
Polar Surface Area	9.23
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C22H40NO+

Molecular Weight

334.57

AlogP

6.06

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

15.0

Polar Surface Area

9.23

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

24.0

Resources	Reference
ChEBI	135978
ChEMBL	CHEMBL1187011
DrugBank	DB11594
DrugCentral	4463
FDA SRS	4AZL56CU0F
PubChem	3149
SureChEMBL	SCHEMBL1702653
ZINC	ZINC000006845992

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

PubChem

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DOMIPHEN

Structure

Physicochemical Descriptors

Cross References