EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P0U7VBC51E
EPA CompTox	DTXSID60874042

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P0U7VBC51E

EPA CompTox

DTXSID60874042


InChI Key	KYLAXXINCKZIBT-UHFFFAOYSA-O
Smiles	[Cl-].C[N+](C)(C)c1cccc(NC2=CC(=C3C(=O)C(=CC(=C3C2=O)N)Br)N)c1
InChI	InChI=1S/C19H19BrN4O2.ClH/c1-24(2,3)11-6-4-5-10(7-11)23-15-9-14(22)16-17(19(15)26)13(21)8-12(20)18(16)25;/h4-9H,1-3H3,(H4-,21,22,23,25,26);1H

InChI Key

KYLAXXINCKZIBT-UHFFFAOYSA-O

Smiles

[Cl-].C[N+](C)(C)c1cccc(NC2=CC(=C3C(=O)C(=CC(=C3C2=O)N)Br)N)c1

InChI

InChI=1S/C19H19BrN4O2.ClH/c1-24(2,3)11-6-4-5-10(7-11)23-15-9-14(22)16-17(19(15)26)13(21)8-12(20)18(16)25;/h4-9H,1-3H3,(H4-,21,22,23,25,26);1H

Property Name	Value
Molecular Formula	C19H20Br1N4O2
Molecular Weight	450.05
AlogP	2.99
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	104.53
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H20Br1N4O2

Molecular Weight

450.05

AlogP

2.99

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

104.53

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	68123-13-7
NORMAN SUSDAT
FDA SRS	P0U7VBC51E
PubChem	5484231
ChemSpider	4588421.0

Resources

Reference

CAS NUMBER

68123-13-7

NORMAN SUSDAT

FDA SRS

P0U7VBC51E

PubChem

5484231

ChemSpider

4588421.0

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

BASIC BLUE 99

Structure

Physicochemical Descriptors

Cross References