EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	06CS7VYH7Y
EPA CompTox	DTXSID30149991

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

06CS7VYH7Y

EPA CompTox

DTXSID30149991


InChI Key	QLUUXTUCKOZMEL-UHFFFAOYSA-N
Smiles	CCc1ncc(C)cc1C
InChI	InChI=1S/C9H13N/c1-4-9-8(3)5-7(2)6-10-9/h5-6H,4H2,1-3H3

InChI Key

QLUUXTUCKOZMEL-UHFFFAOYSA-N

Smiles

CCc1ncc(C)cc1C

InChI

InChI=1S/C9H13N/c1-4-9-8(3)5-7(2)6-10-9/h5-6H,4H2,1-3H3

Property Name	Value
Molecular Formula	C9H13N1
Molecular Weight	135.1
AlogP	2.26
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

C9H13N1

Molecular Weight

135.1

AlogP

2.26

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

12.89

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	1123-96-2
NORMAN SUSDAT
FDA SRS	06CS7VYH7Y
PubChem	70752
ChemSpider	63917.0

Resources

Reference

CAS NUMBER

1123-96-2

NORMAN SUSDAT

FDA SRS

06CS7VYH7Y

PubChem

70752

ChemSpider

63917.0

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-ETHYL-3,5-DIMETHYLPYRIDINE

Structure

Physicochemical Descriptors

Cross References