EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W9282V2UV3
EPA CompTox	DTXSID7046255

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W9282V2UV3

EPA CompTox

DTXSID7046255


InChI Key	QKHRGPYNTXRMSL-UHFFFAOYSA-N
Smiles	C(=Cc1ccncc1)/c1ccccc1
InChI	InChI=1S/C13H11N/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-11H/b7-6+

InChI Key

QKHRGPYNTXRMSL-UHFFFAOYSA-N

Smiles

C(=Cc1ccncc1)/c1ccccc1

InChI

InChI=1S/C13H11N/c1-2-4-12(5-3-1)6-7-13-8-10-14-11-9-13/h1-11H/b7-6+

Property Name	Value
Molecular Formula	C13H11N1
Molecular Weight	181.09
AlogP	3.25
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	12.89
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H11N1

Molecular Weight

181.09

AlogP

3.25

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

12.89

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5097-93-8
NORMAN SUSDAT
FDA SRS	W9282V2UV3
PubChem	101576
ChemSpider	91783.0

Resources

Reference

CAS NUMBER

5097-93-8

NORMAN SUSDAT

FDA SRS

W9282V2UV3

PubChem

101576

ChemSpider

91783.0

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

4-STYRYLPYRIDINE

Structure

Physicochemical Descriptors

Cross References