EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A23H9ZH86Z
EPA CompTox	DTXSID50186424

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A23H9ZH86Z

EPA CompTox

DTXSID50186424


InChI Key	RYULULVJWLRDQH-UHFFFAOYSA-N
Smiles	BrCc1ccc(cc1)C(=O)c1ccccc1
InChI	InChI=1S/C14H11BrO/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9H,10H2

InChI Key

RYULULVJWLRDQH-UHFFFAOYSA-N

Smiles

BrCc1ccc(cc1)C(=O)c1ccccc1

InChI

InChI=1S/C14H11BrO/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9H,10H2

Property Name	Value
Molecular Formula	C14H11Br1O1
Molecular Weight	274.0
AlogP	3.81
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H11Br1O1

Molecular Weight

274.0

AlogP

3.81

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	32752-54-8
NORMAN SUSDAT
FDA SRS	A23H9ZH86Z
PubChem	122951
ChemSpider	109593.0

Resources

Reference

CAS NUMBER

32752-54-8

NORMAN SUSDAT

FDA SRS

A23H9ZH86Z

PubChem

122951

ChemSpider

109593.0

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

4-(BROMOMETHYL)BENZOPHENONE

Structure

Physicochemical Descriptors

Cross References