EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0040741VCN
EPA CompTox	DTXSID40210106

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0040741VCN

EPA CompTox

DTXSID40210106


InChI Key	YHNNPKUFPWLTOP-UHFFFAOYSA-N
Smiles	Cn1c(=O)[nH]c2c1c(=O)[nH]c(=O)[nH]2
InChI	InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)

InChI Key

YHNNPKUFPWLTOP-UHFFFAOYSA-N

Smiles

Cn1c(=O)[nH]c2c1c(=O)[nH]c(=O)[nH]2

InChI

InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)

Property Name	Value
Molecular Formula	C6H6N4O3
Molecular Weight	182.04
AlogP	-0.52
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Polar Surface Area	104.29
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H6N4O3

Molecular Weight

182.04

AlogP

-0.52

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Polar Surface Area

104.29

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	612-37-3
NORMAN SUSDAT
FDA SRS	0040741VCN
PubChem	69160
ChemSpider	62375.0

Resources

Reference

CAS NUMBER

612-37-3

NORMAN SUSDAT

FDA SRS

0040741VCN

PubChem

69160

ChemSpider

62375.0

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

7,9-DIHYDRO-7-METHYL-1H-PURINE-2,6,8(3H)-TRIONE

Structure

Physicochemical Descriptors

Cross References