EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	X0L78YB79M
EPA CompTox	DTXSID70974224

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

X0L78YB79M

EPA CompTox

DTXSID70974224


InChI Key	JWSLMDWREGSKAJ-UHFFFAOYSA-N
Smiles	[Br-].CN(C)C(=O)Oc1ccc[n+](Cc2ccccc2)c1
InChI	InChI=1S/C15H17N2O2/c1-16(2)15(18)19-14-9-6-10-17(12-14)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3/q+1

InChI Key

JWSLMDWREGSKAJ-UHFFFAOYSA-N

Smiles

[Br-].CN(C)C(=O)Oc1ccc[n+](Cc2ccccc2)c1

InChI

InChI=1S/C15H17N2O2/c1-16(2)15(18)19-14-9-6-10-17(12-14)11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3/q+1

Property Name	Value
Molecular Formula	C15H17N2O2
Molecular Weight	257.13
AlogP	2.08
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	33.42
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H17N2O2

Molecular Weight

257.13

AlogP

2.08

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

33.42

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	587-46-2
NORMAN SUSDAT
FDA SRS	X0L78YB79M

Resources

Reference

CAS NUMBER

587-46-2

NORMAN SUSDAT

FDA SRS

X0L78YB79M

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

BENZPYRINIUM BROMIDE

Structure

Physicochemical Descriptors

Cross References