EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J5KBM6XZV2
EPA CompTox	DTXSID50197954

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J5KBM6XZV2

EPA CompTox

DTXSID50197954


InChI Key	JVJJTRYGAHJGAZ-UHFFFAOYSA-N
Smiles	Cc1nc2c(cc1)c(=O)cc[nH]2
InChI	InChI=1S/C9H8N2O/c1-6-2-3-7-8(12)4-5-10-9(7)11-6/h2-5H,1H3,(H,10,11,12)

InChI Key

JVJJTRYGAHJGAZ-UHFFFAOYSA-N

Smiles

Cc1nc2c(cc1)c(=O)cc[nH]2

InChI

InChI=1S/C9H8N2O/c1-6-2-3-7-8(12)4-5-10-9(7)11-6/h2-5H,1H3,(H,10,11,12)

Property Name	Value
Molecular Formula	C9H8N2O1
Molecular Weight	160.06
AlogP	1.64
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	46.01
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H8N2O1

Molecular Weight

160.06

AlogP

1.64

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

46.01

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	49655-73-4
NORMAN SUSDAT
FDA SRS	J5KBM6XZV2
PubChem	5373676
ChemSpider	4523651.0

Resources

Reference

CAS NUMBER

49655-73-4

NORMAN SUSDAT

FDA SRS

J5KBM6XZV2

PubChem

5373676

ChemSpider

4523651.0

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-METHYL-1,8-NAPHTHYRIDIN-4(1H)-ONE

Structure

Physicochemical Descriptors

Cross References