EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3ZAG75WYA8
EPA CompTox	DTXSID70195199

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3ZAG75WYA8

EPA CompTox

DTXSID70195199


InChI Key	PPEJLOXOMBAXES-UHFFFAOYSA-N
Smiles	Cc1cc2c(cc1)cncc2
InChI	InChI=1S/C10H9N/c1-8-2-3-10-7-11-5-4-9(10)6-8/h2-7H,1H3

InChI Key

PPEJLOXOMBAXES-UHFFFAOYSA-N

Smiles

Cc1cc2c(cc1)cncc2

InChI

InChI=1S/C10H9N/c1-8-2-3-10-7-11-5-4-9(10)6-8/h2-7H,1H3

Property Name	Value
Molecular Formula	C10H9N1
Molecular Weight	143.07
AlogP	2.54
Hydrogen Bond Acceptor	1.0
Polar Surface Area	12.89
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C10H9N1

Molecular Weight

143.07

AlogP

2.54

Hydrogen Bond Acceptor

1.0

Polar Surface Area

12.89

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	42398-73-2
NORMAN SUSDAT
FDA SRS	3ZAG75WYA8
PubChem	640959
ChemSpider	556289.0

Resources

Reference

CAS NUMBER

42398-73-2

NORMAN SUSDAT

FDA SRS

3ZAG75WYA8

PubChem

640959

ChemSpider

556289.0

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

6-METHYLISOQUINOLINE

Structure

Physicochemical Descriptors

Cross References