EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J7QL7DDL4N
EPA CompTox	DTXSID80230762

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J7QL7DDL4N

EPA CompTox

DTXSID80230762


InChI Key	PJVWPGGKILHMKW-UHFFFAOYSA-N
Smiles	C(n1cccc1)c1cccnc1
InChI	InChI=1S/C10H10N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h1-8H,9H2

InChI Key

PJVWPGGKILHMKW-UHFFFAOYSA-N

Smiles

C(n1cccc1)c1cccnc1

InChI

InChI=1S/C10H10N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h1-8H,9H2

Property Name	Value
Molecular Formula	C10H10N2
Molecular Weight	158.08
AlogP	1.93
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	17.82
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H10N2

Molecular Weight

158.08

AlogP

1.93

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

17.82

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	80866-95-1
NORMAN SUSDAT
FDA SRS	J7QL7DDL4N
PubChem	697607
ChemSpider	607791.0

Resources

Reference

CAS NUMBER

80866-95-1

NORMAN SUSDAT

FDA SRS

J7QL7DDL4N

PubChem

697607

ChemSpider

607791.0

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-(1H-PYRROL-1-YLMETHYL)PYRIDINE

Structure

Physicochemical Descriptors

Cross References