EcoDrugPlus


Synonyms	7-methylxanthine Heteroxanthine Methyl xanthine NSC-7861
Status
Molecule Category	Free-form
UNII	E9M81NJM6G
EPA CompTox	DTXSID60203696

Synonyms

7-methylxanthine

Heteroxanthine

Methyl xanthine

NSC-7861

Status

Molecule Category

Free-form

UNII

E9M81NJM6G

EPA CompTox

DTXSID60203696


InChI Key	PFWLFWPASULGAN-UHFFFAOYSA-N
Smiles	Cn1cnc2[nH]c(=O)[nH]c(=O)c21
InChI	InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

InChI Key

PFWLFWPASULGAN-UHFFFAOYSA-N

Smiles

Cn1cnc2[nH]c(=O)[nH]c(=O)c21

InChI

InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)

Property Name	Value
Molecular Formula	C6H6N4O2
Molecular Weight	166.14
AlogP	-0.23
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Polar Surface Area	84.06
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C6H6N4O2

Molecular Weight

166.14

AlogP

-0.23

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Polar Surface Area

84.06

Molecular species

NEUTRAL

Aromatic Rings

2.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	552-62-5
ChEBI	48991
ChEMBL	CHEMBL321248
FDA SRS	E9M81NJM6G
Human Metabolome Database	HMDB0001991
KEGG	C16353
PubChem	68374
SureChEMBL	SCHEMBL235130
ZINC	ZINC000000391789

Resources

Reference

CAS NUMBER

ChEBI

ChEMBL

FDA SRS

Human Metabolome Database

KEGG

PubChem

SureChEMBL

ZINC

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, 23^rd March 2026

7-METHYLXANTHINE

Structure

Physicochemical Descriptors

Cross References