EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9874AL67QQ
EPA CompTox	DTXSID60166070

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9874AL67QQ

EPA CompTox

DTXSID60166070


InChI Key	KHVZPFKJBLTYCC-UHFFFAOYSA-N
Smiles	Nc1c(cc(Br)cc1)C(=O)c1ccccn1
InChI	InChI=1S/C12H9BrN2O/c13-8-4-5-10(14)9(7-8)12(16)11-3-1-2-6-15-11/h1-7H,14H2

InChI Key

KHVZPFKJBLTYCC-UHFFFAOYSA-N

Smiles

Nc1c(cc(Br)cc1)C(=O)c1ccccn1

InChI

InChI=1S/C12H9BrN2O/c13-8-4-5-10(14)9(7-8)12(16)11-3-1-2-6-15-11/h1-7H,14H2

Property Name	Value
Molecular Formula	C12H9Br1N2O1
Molecular Weight	275.99
AlogP	2.66
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	55.98
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H9Br1N2O1

Molecular Weight

275.99

AlogP

2.66

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

55.98

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1563-56-0
NORMAN SUSDAT
FDA SRS	9874AL67QQ
PubChem	73807
ChemSpider	66442.0

Resources

Reference

CAS NUMBER

1563-56-0

NORMAN SUSDAT

FDA SRS

9874AL67QQ

PubChem

73807

ChemSpider

66442.0

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...

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Last update: Monday, 3 November 2025

2-(2-AMINO-5-BROMOBENZOYL)PYRIDINE

Structure

Physicochemical Descriptors

Cross References