EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	4455J9277Q
EPA CompTox	DTXSID80875177

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

4455J9277Q

EPA CompTox

DTXSID80875177


InChI Key	APVMLVNTOWQOHL-UHFFFAOYSA-M
Smiles	[Br-].O(CC[N+](C)(C)C)C(C=1C=CC=CC1)CC=2C=CC=CC2
InChI	InChI=1/C19H26NO.BrH/c1-20(2,3)14-15-21-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17;/h4-13,19H,14-16H2,1-3H3;1H/q+1;/p-1

InChI Key

APVMLVNTOWQOHL-UHFFFAOYSA-M

Smiles

[Br-].O(CC[N+](C)(C)C)C(C=1C=CC=CC1)CC=2C=CC=CC2

InChI

InChI=1/C19H26NO.BrH/c1-20(2,3)14-15-21-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17;/h4-13,19H,14-16H2,1-3H3;1H/q+1;/p-1

Property Name	Value
Molecular Formula	C19H26NO
Molecular Weight	363.12
AlogP	0.7
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	9.23
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H26NO

Molecular Weight

363.12

AlogP

0.7

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

9.23

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	15585-70-3
NORMAN SUSDAT
FDA SRS	4455J9277Q
PubChem	85001

Resources

Reference

CAS NUMBER

15585-70-3

NORMAN SUSDAT

FDA SRS

4455J9277Q

PubChem

85001

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

BIBENZONIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References