EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4HNC0LJ5NG
EPA CompTox	DTXSID00198976

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4HNC0LJ5NG

EPA CompTox

DTXSID00198976


InChI Key	AWOGYKQLZGNICG-UHFFFAOYSA-N
Smiles	c1cn(cc1)c1ncccc1
InChI	InChI=1S/C9H8N2/c1-2-6-10-9(5-1)11-7-3-4-8-11/h1-8H

InChI Key

AWOGYKQLZGNICG-UHFFFAOYSA-N

Smiles

c1cn(cc1)c1ncccc1

InChI

InChI=1S/C9H8N2/c1-2-6-10-9(5-1)11-7-3-4-8-11/h1-8H

Property Name	Value
Molecular Formula	C9H8N2
Molecular Weight	144.07
AlogP	1.87
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	17.82
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H8N2

Molecular Weight

144.07

AlogP

1.87

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

17.82

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	50966-74-0
NORMAN SUSDAT
FDA SRS	4HNC0LJ5NG
PubChem	736557
ChemSpider	643671.0

Resources

Reference

CAS NUMBER

50966-74-0

NORMAN SUSDAT

FDA SRS

4HNC0LJ5NG

PubChem

736557

ChemSpider

643671.0

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

2-(1H-PYRROL-1-YL)PYRIDINE

Structure

Physicochemical Descriptors

Cross References