EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4H2V7B3BT7
EPA CompTox	DTXSID8052221

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4H2V7B3BT7

EPA CompTox

DTXSID8052221


InChI Key	GJFICMVGNQQCEE-UHFFFAOYSA-N
Smiles	CC(=C)c1cnc(C)cc1
InChI	InChI=1S/C9H11N/c1-7(2)9-5-4-8(3)10-6-9/h4-6H,1H2,2-3H3

InChI Key

GJFICMVGNQQCEE-UHFFFAOYSA-N

Smiles

CC(=C)c1cnc(C)cc1

InChI

InChI=1S/C9H11N/c1-7(2)9-5-4-8(3)10-6-9/h4-6H,1H2,2-3H3

Property Name	Value
Molecular Formula	C9H11N1
Molecular Weight	133.09
AlogP	2.42
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	12.89
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H11N1

Molecular Weight

133.09

AlogP

2.42

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

12.89

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	56057-93-3
NORMAN SUSDAT
FDA SRS	4H2V7B3BT7
PubChem	91998
ChemSpider	83064.0

Resources

Reference

CAS NUMBER

56057-93-3

NORMAN SUSDAT

FDA SRS

4H2V7B3BT7

PubChem

91998

ChemSpider

83064.0

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...

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Last update: Monday, 3 November 2025

2-METHYL-5-(PROP-1-EN-2-YL)PYRIDINE

Structure

Physicochemical Descriptors

Cross References