EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2A1326450X
EPA CompTox	DTXSID90202591

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2A1326450X

EPA CompTox

DTXSID90202591


InChI Key	RYMBAPVTUHZCNF-UHFFFAOYSA-N
Smiles	O=C(c1ccccc1)c1cccnc1
InChI	InChI=1S/C12H9NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9H

InChI Key

RYMBAPVTUHZCNF-UHFFFAOYSA-N

Smiles

O=C(c1ccccc1)c1cccnc1

InChI

InChI=1S/C12H9NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9H

Property Name	Value
Molecular Formula	C12H9N1O1
Molecular Weight	183.07
AlogP	2.31
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	29.96
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H9N1O1

Molecular Weight

183.07

AlogP

2.31

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

29.96

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5424-19-1
NORMAN SUSDAT
FDA SRS	2A1326450X
PubChem	21540
ChemSpider	20245.0

Resources

Reference

CAS NUMBER

5424-19-1

NORMAN SUSDAT

FDA SRS

2A1326450X

PubChem

21540

ChemSpider

20245.0

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

3-BENZOYLPYRIDINE

Structure

Physicochemical Descriptors

Cross References