EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WS6X982OEC
EPA CompTox	DTXSID90148107

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WS6X982OEC

EPA CompTox

DTXSID90148107


InChI Key	GMSNIKWWOQHZGF-UHFFFAOYSA-N
Smiles	Cn1c2nc[nH]c2c(=O)[nH]c1=O
InChI	InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)

InChI Key

GMSNIKWWOQHZGF-UHFFFAOYSA-N

Smiles

Cn1c2nc[nH]c2c(=O)[nH]c1=O

InChI

InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)

Property Name	Value
Molecular Formula	C6H6N4O2
Molecular Weight	166.05
AlogP	-0.64
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Polar Surface Area	83.8
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H6N4O2

Molecular Weight

166.05

AlogP

-0.64

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Polar Surface Area

83.8

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	1076-22-8
NORMAN SUSDAT
FDA SRS	WS6X982OEC
PubChem	70639
ChemSpider	63805.0

Resources

Reference

CAS NUMBER

1076-22-8

NORMAN SUSDAT

FDA SRS

WS6X982OEC

PubChem

70639

ChemSpider

63805.0

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

3-METHYLXANTHINE

Structure

Physicochemical Descriptors

Cross References