EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QBW1M74OFY
EPA CompTox	DTXSID20233156

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QBW1M74OFY

EPA CompTox

DTXSID20233156


InChI Key	HCCFERHCGFJYGK-QMMMGPOBSA-N
Smiles	C.COc1c(Br)c2cccc(CC(=O)O)c2cc1
InChI	InChI=1S/C13H11BrO3/c1-17-11-6-5-9-8(7-12(15)16)3-2-4-10(9)13(11)14/h2-6H,7H2,1H3,(H,15,16)

InChI Key

HCCFERHCGFJYGK-QMMMGPOBSA-N

Smiles

C.COc1c(Br)c2cccc(CC(=O)O)c2cc1

InChI

InChI=1S/C13H11BrO3/c1-17-11-6-5-9-8(7-12(15)16)3-2-4-10(9)13(11)14/h2-6H,7H2,1H3,(H,15,16)

Property Name	Value
Molecular Formula	C13H11Br1O3
Molecular Weight	293.99
AlogP	3.24
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H11Br1O3

Molecular Weight

293.99

AlogP

3.24

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	84236-26-0
NORMAN SUSDAT
FDA SRS	QBW1M74OFY
PubChem	21149600
ChemSpider	20083317.0

Resources

Reference

CAS NUMBER

84236-26-0

NORMAN SUSDAT

FDA SRS

QBW1M74OFY

PubChem

21149600

ChemSpider

20083317.0

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

5-BROMONAPROXEN, (S)-

Structure

Physicochemical Descriptors

Cross References