EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7EE8WCA32U
EPA CompTox	DTXSID30210271

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7EE8WCA32U

EPA CompTox

DTXSID30210271


InChI Key	MVOYJPOZRLFTCP-UHFFFAOYSA-N
Smiles	Cn1c(=O)[nH]c2nc[nH]c2c1=O
InChI	InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)

InChI Key

MVOYJPOZRLFTCP-UHFFFAOYSA-N

Smiles

Cn1c(=O)[nH]c2nc[nH]c2c1=O

InChI

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

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	6136-37-4
NORMAN SUSDAT
FDA SRS	7EE8WCA32U
PubChem	80220
ChemSpider	72464.0

Resources

Reference

CAS NUMBER

6136-37-4

NORMAN SUSDAT

FDA SRS

7EE8WCA32U

PubChem

80220

ChemSpider

72464.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-METHYLXANTHINE

Structure

Physicochemical Descriptors

Cross References