EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40186892

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40186892


InChI Key	YBZGYEZYYVYYCJ-UHFFFAOYSA-N
Smiles	Brc1nn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O
InChI	InChI=1S/C17H14BrN3O2/c18-15-16(22)20(11-13-7-3-1-4-8-13)17(23)21(19-15)12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChI Key

YBZGYEZYYVYYCJ-UHFFFAOYSA-N

Smiles

Brc1nn(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O

InChI

InChI=1S/C17H14BrN3O2/c18-15-16(22)20(11-13-7-3-1-4-8-13)17(23)21(19-15)12-14-9-5-2-6-10-14/h1-10H,11-12H2

Property Name	Value
Molecular Formula	C17H14Br1N3O2
Molecular Weight	371.03
AlogP	2.26
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	4.0
Polar Surface Area	56.89
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H14Br1N3O2

Molecular Weight

371.03

AlogP

2.26

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

4.0

Polar Surface Area

56.89

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	33242-54-5
NORMAN SUSDAT
PubChem	118420
ChemSpider	105839.0

Resources

Reference

CAS NUMBER

33242-54-5

NORMAN SUSDAT

PubChem

118420

ChemSpider

105839.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,4-DIBENZYL-6-BROMO-1,2,4-TRIAZINE-3,5(2H,4H)-DIONE

Structure

Physicochemical Descriptors

Cross References