EcoDrugPlus


Synonyms	Domiphen bromide NSC-39415 Oradol Phenododecinium bromide
Status
Molecule Category	Salt-form
UNII	R4CY19YS7C
EPA CompTox	DTXSID5033468

Synonyms

Domiphen bromide

NSC-39415

Oradol

Phenododecinium bromide

Status

Molecule Category

Salt-form

UNII

R4CY19YS7C

EPA CompTox

DTXSID5033468


InChI Key	OJIYIVCMRYCWSE-UHFFFAOYSA-M
Smiles	CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]
InChI	InChI=1S/C22H40NO.BrH/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;1H/q+1;/p-1

InChI Key

OJIYIVCMRYCWSE-UHFFFAOYSA-M

Smiles

CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]

InChI

InChI=1S/C22H40NO.BrH/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;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C22H40BrNO
Molecular Weight	414.47
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

C22H40BrNO

Molecular Weight

414.47

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	31514
ChEMBL	CHEMBL486696
FDA SRS	R4CY19YS7C
PubChem	10866
SureChEMBL	SCHEMBL117152

Resources

Reference

ChEBI

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

DOMIPHEN BROMIDE

Structure

Physicochemical Descriptors

Cross References