EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	880W3VF9YW
EPA CompTox	DTXSID50197656

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

880W3VF9YW

EPA CompTox

DTXSID50197656


InChI Key	HAUGRYOERYOXHX-UHFFFAOYSA-N
Smiles	O=c1[nH]c(=O)c2c([nH]1)nc1ccccc1n2
InChI	InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)

InChI Key

HAUGRYOERYOXHX-UHFFFAOYSA-N

Smiles

O=c1[nH]c(=O)c2c([nH]1)nc1ccccc1n2

InChI

InChI=1S/C10H6N4O2/c15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,12,13,14,15,16)

Property Name	Value
Molecular Formula	C10H6N4O2
Molecular Weight	214.05
AlogP	0.98
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Polar Surface Area	92.02
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C10H6N4O2

Molecular Weight

214.05

AlogP

0.98

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Polar Surface Area

92.02

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	490-59-5
NORMAN SUSDAT
FDA SRS	880W3VF9YW
PubChem	5372720
ChemSpider	4522915.0

Resources

Reference

CAS NUMBER

490-59-5

NORMAN SUSDAT

FDA SRS

880W3VF9YW

PubChem

5372720

ChemSpider

4522915.0

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

ISOALLOXAZINE

Structure

Physicochemical Descriptors

Cross References