EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6AG30927DU
EPA CompTox	DTXSID10186723

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6AG30927DU

EPA CompTox

DTXSID10186723


InChI Key	XKZALMBJTMJPFU-UHFFFAOYSA-N
Smiles	Cn1cnc2c1[nH]c(=O)n(C)c2=O
InChI	InChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3H,1-2H3,(H,9,13)

InChI Key

XKZALMBJTMJPFU-UHFFFAOYSA-N

Smiles

Cn1cnc2c1[nH]c(=O)n(C)c2=O

InChI

InChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3H,1-2H3,(H,9,13)

Property Name	Value
Molecular Formula	C7H8N4O2
Molecular Weight	180.06
AlogP	-0.63
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Polar Surface Area	72.94
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C7H8N4O2

Molecular Weight

180.06

AlogP

-0.63

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Polar Surface Area

72.94

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	33073-01-7
NORMAN SUSDAT
FDA SRS	6AG30927DU
PubChem	118395
ChemSpider	105816.0

Resources

Reference

CAS NUMBER

33073-01-7

NORMAN SUSDAT

FDA SRS

6AG30927DU

PubChem

118395

ChemSpider

105816.0

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

1,9-DIMETHYLXANTHINE

Structure

Physicochemical Descriptors

Cross References