EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WR3Y4W9FNZ
EPA CompTox	DTXSID60169208

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WR3Y4W9FNZ

EPA CompTox

DTXSID60169208


InChI Key	SNQSGKQEGKHJCZ-UHFFFAOYSA-N
Smiles	Cc1cc2ccccc2c(C)n1
InChI	InChI=1S/C11H11N/c1-8-7-10-5-3-4-6-11(10)9(2)12-8/h3-7H,1-2H3

InChI Key

SNQSGKQEGKHJCZ-UHFFFAOYSA-N

Smiles

Cc1cc2ccccc2c(C)n1

InChI

InChI=1S/C11H11N/c1-8-7-10-5-3-4-6-11(10)9(2)12-8/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	1721-94-4
NORMAN SUSDAT
FDA SRS	WR3Y4W9FNZ
PubChem	74402
ChemSpider	66994.0

Resources

Reference

CAS NUMBER

1721-94-4

NORMAN SUSDAT

FDA SRS

WR3Y4W9FNZ

PubChem

74402

ChemSpider

66994.0

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

1,3-DIMETHYLISOQUINOLINE

Structure

Physicochemical Descriptors

Cross References