EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80495319

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80495319


InChI Key	YLAFBGATSQRSTB-UHFFFAOYSA-N
Smiles	BrC1=CC2=C(NC(=O)C=C2)C=C1
InChI	InChI=1S/C9H6BrNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)

InChI Key

YLAFBGATSQRSTB-UHFFFAOYSA-N

Smiles

BrC1=CC2=C(NC(=O)C=C2)C=C1

InChI

InChI=1S/C9H6BrNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h1-5H,(H,11,12)

Property Name	Value
Molecular Formula	C9H6Br1N1O1
Molecular Weight	222.96
AlogP	2.29
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	32.86
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H6Br1N1O1

Molecular Weight

222.96

AlogP

2.29

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

32.86

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1810-66-8
NORMAN SUSDAT
PubChem	12378943
ChemSpider	10691564.0

Resources

Reference

CAS NUMBER

1810-66-8

NORMAN SUSDAT

PubChem

12378943

ChemSpider

10691564.0

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

6-BROMOQUINOLIN-2(1H)-ONE

Structure

Physicochemical Descriptors

Cross References