EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T53SH5XEJ9
EPA CompTox	DTXSID00171587

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T53SH5XEJ9

EPA CompTox

DTXSID00171587


InChI Key	CQIMFAYIBRLNCH-UHFFFAOYSA-N
Smiles	Brc1ccc(cc1)C(=O)c1ccccn1
InChI	InChI=1S/C12H8BrNO/c13-10-6-4-9(5-7-10)12(15)11-3-1-2-8-14-11/h1-8H

InChI Key

CQIMFAYIBRLNCH-UHFFFAOYSA-N

Smiles

Brc1ccc(cc1)C(=O)c1ccccn1

InChI

InChI=1S/C12H8BrNO/c13-10-6-4-9(5-7-10)12(15)11-3-1-2-8-14-11/h1-8H

Property Name	Value
Molecular Formula	C12H8Br1N1O1
Molecular Weight	260.98
AlogP	3.08
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	29.96
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H8Br1N1O1

Molecular Weight

260.98

AlogP

3.08

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

29.96

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	18453-32-2
NORMAN SUSDAT
FDA SRS	T53SH5XEJ9
PubChem	87654
ChemSpider	79077.0

Resources

Reference

CAS NUMBER

18453-32-2

NORMAN SUSDAT

FDA SRS

T53SH5XEJ9

PubChem

87654

ChemSpider

79077.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

(4-BROMOPHENYL)-2-PYRIDYL KETONE

Structure

Physicochemical Descriptors

Cross References