EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40384250

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40384250


InChI Key	XRZJFNLLFBTUGL-UHFFFAOYSA-N
Smiles	C1=C(C=C(C2=C1NC(=O)C(=O)N2)Br)C(F)(F)F
InChI	InChI=1S/C9H4BrF3N2O2/c10-4-1-3(9(11,12)13)2-5-6(4)15-8(17)7(16)14-5/h1-2H,(H,14,16)(H,15,17)

InChI Key

XRZJFNLLFBTUGL-UHFFFAOYSA-N

Smiles

C1=C(C=C(C2=C1NC(=O)C(=O)N2)Br)C(F)(F)F

InChI

InChI=1S/C9H4BrF3N2O2/c10-4-1-3(9(11,12)13)2-5-6(4)15-8(17)7(16)14-5/h1-2H,(H,14,16)(H,15,17)

Property Name	Value
Molecular Formula	C9H4Br1F3N2O2
Molecular Weight	307.94
AlogP	2.0
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	65.72
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H4Br1F3N2O2

Molecular Weight

307.94

AlogP

2.0

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

65.72

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	153504-79-1
NORMAN SUSDAT
PubChem	2801447
ChemSpider	2080159.0

Resources

Reference

CAS NUMBER

153504-79-1

NORMAN SUSDAT

PubChem

2801447

ChemSpider

2080159.0

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

CHEMBL136638

Structure

Physicochemical Descriptors

Cross References