EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20238166

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20238166


InChI Key	YJDAOHJWLUNFLX-UHFFFAOYSA-N
Smiles	Cc1nc2c(O)cccc2c(=O)[nH]1
InChI	InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)

InChI Key

YJDAOHJWLUNFLX-UHFFFAOYSA-N

Smiles

Cc1nc2c(O)cccc2c(=O)[nH]1

InChI

InChI=1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)

Property Name	Value
Molecular Formula	C9H8N2O2
Molecular Weight	176.06
AlogP	1.35
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Polar Surface Area	66.24
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H8N2O2

Molecular Weight

176.06

AlogP

1.35

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Polar Surface Area

66.24

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	90417-38-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

90417-38-2

NORMAN SUSDAT

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

NU 1025

Structure

Physicochemical Descriptors

Cross References