EcoDrugPlus


Synonyms	1-(4-Bromophenyl)Ethanone
Molecule Category	Free-form
UNII	7NB3XRY0C6
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

1-(4-Bromophenyl)Ethanone

Molecule Category

Free-form

UNII

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	WYECURVXVYPVAT-UHFFFAOYSA-N
Smiles	CC(=O)c1ccc(Br)cc1
InChI	InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

InChI Key

WYECURVXVYPVAT-UHFFFAOYSA-N

Smiles

CC(=O)c1ccc(Br)cc1

InChI

InChI=1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

Property Name	Value
Molecular Formula	C8H7BrO
Molecular Weight	199.04
AlogP	2.32
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H7BrO

Molecular Weight

199.04

AlogP

2.32

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

10.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Lactuca sativa	-	-	-	-	30-100
Lolium multiflorum	-	-	-	-	30-100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Lactuca sativa

30-100

Lolium multiflorum

30-100

Resources	Reference
CAS NUMBER	99-90-1
ChEMBL	CHEMBL401928
FDA SRS	7NB3XRY0C6
PDB	PBP
PubChem	7466
SureChEMBL	SCHEMBL20102
ZINC	ZINC00080820

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

ZINC

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

1-(4-BROMOPHENYL)ETHANONE

Structure

Physicochemical Descriptors

Pharmacology

Cross References