EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4P8C8S39D2
EPA CompTox	DTXSID20202322

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4P8C8S39D2

EPA CompTox

DTXSID20202322


InChI Key	GYVUMHXXXAATFQ-UHFFFAOYSA-N
Smiles	Cc1cc2c(ccnc2)cc1
InChI	InChI=1S/C10H9N/c1-8-2-3-9-4-5-11-7-10(9)6-8/h2-7H,1H3

InChI Key

GYVUMHXXXAATFQ-UHFFFAOYSA-N

Smiles

Cc1cc2c(ccnc2)cc1

InChI

InChI=1S/C10H9N/c1-8-2-3-9-4-5-11-7-10(9)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	54004-38-5
NORMAN SUSDAT
FDA SRS	4P8C8S39D2
PubChem	104669
ChemSpider	94491.0

Resources

Reference

CAS NUMBER

54004-38-5

NORMAN SUSDAT

FDA SRS

4P8C8S39D2

PubChem

104669

ChemSpider

94491.0

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

7-METHYLISOQUINOLINE

Structure

Physicochemical Descriptors

Cross References