EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y8LZ5CM7BB
EPA CompTox	DTXSID00185609

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y8LZ5CM7BB

EPA CompTox

DTXSID00185609


InChI Key	FULFOKOOHYNUNC-UHFFFAOYSA-N
Smiles	Brc1c2cccc3c(=O)c4ccccc4c([nH]c1=O)c23
InChI	InChI=1S/C16H8BrNO2/c17-13-10-6-3-7-11-12(10)14(18-16(13)20)8-4-1-2-5-9(8)15(11)19/h1-7H,(H,18,20)

InChI Key

FULFOKOOHYNUNC-UHFFFAOYSA-N

Smiles

Brc1c2cccc3c(=O)c4ccccc4c([nH]c1=O)c23

InChI

InChI=1S/C16H8BrNO2/c17-13-10-6-3-7-11-12(10)14(18-16(13)20)8-4-1-2-5-9(8)15(11)19/h1-7H,(H,18,20)

Property Name	Value
Molecular Formula	C16H8Br1N1O2
Molecular Weight	324.97
AlogP	3.91
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	50.19
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H8Br1N1O2

Molecular Weight

324.97

AlogP

3.91

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

50.19

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	31715-46-5
NORMAN SUSDAT
FDA SRS	Y8LZ5CM7BB
PubChem	12659827
ChemSpider	21229757.0

Resources

Reference

CAS NUMBER

31715-46-5

NORMAN SUSDAT

FDA SRS

Y8LZ5CM7BB

PubChem

12659827

ChemSpider

21229757.0

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

3-BROMO-1H-DIBENZO(DE,H)QUINOLINE-2,7-DIONE

Structure

Physicochemical Descriptors

Cross References