EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EDZ6KB7JVC
EPA CompTox	DTXSID0061404

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EDZ6KB7JVC

EPA CompTox

DTXSID0061404


InChI Key	HJKGBRPNSJADMB-UHFFFAOYSA-N
Smiles	c1ccc(cc1)c1cccnc1
InChI	InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H

InChI Key

HJKGBRPNSJADMB-UHFFFAOYSA-N

Smiles

c1ccc(cc1)c1cccnc1

InChI

InChI=1S/C11H9N/c1-2-5-10(6-3-1)11-7-4-8-12-9-11/h1-9H

Property Name	Value
Molecular Formula	C11H9N1
Molecular Weight	155.07
AlogP	2.75
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	12.89
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H9N1

Molecular Weight

155.07

AlogP

2.75

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

12.89

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1008-88-4
NORMAN SUSDAT
FDA SRS	EDZ6KB7JVC
PubChem	13886
ChemSpider	13285.0

Resources

Reference

CAS NUMBER

1008-88-4

NORMAN SUSDAT

FDA SRS

EDZ6KB7JVC

PubChem

13886

ChemSpider

13285.0

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-PHENYLPYRIDINE

Structure

Physicochemical Descriptors

Cross References