EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L5U3LY0FN8
EPA CompTox	DTXSID3057935

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L5U3LY0FN8

EPA CompTox

DTXSID3057935


InChI Key	WIFXJBMOTMKRMM-UHFFFAOYSA-N
Smiles	CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1
InChI	InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3

InChI Key

WIFXJBMOTMKRMM-UHFFFAOYSA-N

Smiles

CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1

InChI

InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3

Property Name	Value
Molecular Formula	C24H23Br1F2O3
Molecular Weight	476.08
AlogP	7.3
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	27.69
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H23Br1F2O3

Molecular Weight

476.08

AlogP

7.3

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

27.69

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	111872-58-3
NORMAN SUSDAT
FDA SRS	L5U3LY0FN8
PubChem	10140464
ChemSpider	8315975.0

Resources

Reference

CAS NUMBER

111872-58-3

NORMAN SUSDAT

FDA SRS

L5U3LY0FN8

PubChem

10140464

ChemSpider

8315975.0

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

HALFENPROX

Structure

Physicochemical Descriptors

Cross References