EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3693PC4G7D
EPA CompTox	DTXSID80163349

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3693PC4G7D

EPA CompTox

DTXSID80163349


InChI Key	BELFSAVWJLQIBB-UHFFFAOYSA-N
Smiles	Cc1nc2c(cccc2C)cc1
InChI	InChI=1S/C11H11N/c1-8-4-3-5-10-7-6-9(2)12-11(8)10/h3-7H,1-2H3

InChI Key

BELFSAVWJLQIBB-UHFFFAOYSA-N

Smiles

Cc1nc2c(cccc2C)cc1

InChI

InChI=1S/C11H11N/c1-8-4-3-5-10-7-6-9(2)12-11(8)10/h3-7H,1-2H3

Property Name	Value
Molecular Formula	C11H11N1
Molecular Weight	157.09
AlogP	2.85
Hydrogen Bond Acceptor	1.0
Polar Surface Area	12.89
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H11N1

Molecular Weight

157.09

AlogP

2.85

Hydrogen Bond Acceptor

1.0

Polar Surface Area

12.89

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1463-17-8
NORMAN SUSDAT
FDA SRS	3693PC4G7D
PubChem	15101
ChemSpider	14373.0

Resources

Reference

CAS NUMBER

1463-17-8

NORMAN SUSDAT

FDA SRS

3693PC4G7D

PubChem

15101

ChemSpider

14373.0

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

2,8-DIMETHYLQUINOLINE

Structure

Physicochemical Descriptors

Cross References