EcoDrugPlus


Synonyms	Doralin Octylonium bromide Otilonium bromide SP-63 SP63 Spasmoctyl 40
Status
Molecule Category	Salt-form
ATC	A03AB06
UNII	21HN3N72PV
EPA CompTox	DTXSID0046357

Synonyms

Doralin

Octylonium bromide

Otilonium bromide

SP-63

SP63

Spasmoctyl 40

Status

Molecule Category

Salt-form

ATC

A03AB06

UNII

21HN3N72PV

EPA CompTox

DTXSID0046357


InChI Key	VWZPIJGXYWHBOW-UHFFFAOYSA-N
Smiles	CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-]
InChI	InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H

InChI Key

VWZPIJGXYWHBOW-UHFFFAOYSA-N

Smiles

CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1.[Br-]

InChI

InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H

Property Name	Value
Molecular Formula	C29H43BrN2O4
Molecular Weight	563.58
AlogP	6.32
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	16.0
Polar Surface Area	64.63
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C29H43BrN2O4

Molecular Weight

563.58

AlogP

6.32

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

16.0

Polar Surface Area

64.63

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

35.0

Resources	Reference
ChEMBL	CHEMBL2103773
FDA SRS	21HN3N72PV
PubChem	72092
SureChEMBL	SCHEMBL109554

Resources

Reference

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

OTILONIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References