EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	54RIE2BQ10
EPA CompTox	DTXSID00197707

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

54RIE2BQ10

EPA CompTox

DTXSID00197707


InChI Key	SFLOGVVDXPCWGR-UHFFFAOYSA-N
Smiles	Nc1nc(=O)c2c([nH]1)[nH]c(=O)c(=O)[nH]2
InChI	InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)

InChI Key

SFLOGVVDXPCWGR-UHFFFAOYSA-N

Smiles

Nc1nc(=O)c2c([nH]1)[nH]c(=O)c(=O)[nH]2

InChI

InChI=1S/C6H5N5O3/c7-6-10-2-1(3(12)11-6)8-4(13)5(14)9-2/h(H,8,13)(H4,7,9,10,11,12,14)

Property Name	Value
Molecular Formula	C6H5N5O3
Molecular Weight	195.04
AlogP	-1.88
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Polar Surface Area	138.48
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C6H5N5O3

Molecular Weight

195.04

AlogP

-1.88

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Polar Surface Area

138.48

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	492-11-5
NORMAN SUSDAT
FDA SRS	54RIE2BQ10
PubChem	10291
ChemSpider	9869.0

Resources

Reference

CAS NUMBER

492-11-5

NORMAN SUSDAT

FDA SRS

54RIE2BQ10

PubChem

10291

ChemSpider

9869.0

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

LEUCOPTERIN

Structure

Physicochemical Descriptors

Cross References