EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	519JDS089K
EPA CompTox	DTXSID9046235

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

519JDS089K

EPA CompTox

DTXSID9046235


InChI Key	BNACJQWJZKPAPV-UHFFFAOYSA-N
Smiles	Cc1ccc2c(Br)cc(Br)c(O)c2n1
InChI	InChI=1S/C10H7Br2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3

InChI Key

BNACJQWJZKPAPV-UHFFFAOYSA-N

Smiles

Cc1ccc2c(Br)cc(Br)c(O)c2n1

InChI

InChI=1S/C10H7Br2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3

Property Name	Value
Molecular Formula	C10H7Br2N1O1
Molecular Weight	314.89
AlogP	3.77
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	33.12
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H7Br2N1O1

Molecular Weight

314.89

AlogP

3.77

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

33.12

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	15599-52-7
NORMAN SUSDAT
FDA SRS	519JDS089K
PubChem	65620
ChemSpider	59061.0

Resources

Reference

CAS NUMBER

15599-52-7

NORMAN SUSDAT

FDA SRS

519JDS089K

PubChem

65620

ChemSpider

59061.0

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

BROQUINALDOL

Structure

Physicochemical Descriptors

Cross References