EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J4VER94HXE
EPA CompTox	DTXSID80158457

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J4VER94HXE

EPA CompTox

DTXSID80158457


InChI Key	LMXZVISHHDYBFW-UHFFFAOYSA-N
Smiles	O=C2c1nccnc1N(C(=O)N2C)C
InChI	InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3

InChI Key

LMXZVISHHDYBFW-UHFFFAOYSA-N

Smiles

O=C2c1nccnc1N(C(=O)N2C)C

InChI

InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3

Property Name	Value
Molecular Formula	C8H8N4O2
Molecular Weight	192.06
AlogP	-0.97
Hydrogen Bond Acceptor	6.0
Polar Surface Area	69.78
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H8N4O2

Molecular Weight

192.06

AlogP

-0.97

Hydrogen Bond Acceptor

6.0

Polar Surface Area

69.78

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	13401-18-8
NORMAN SUSDAT
FDA SRS	J4VER94HXE
PubChem	343616
ChemSpider	304618.0

Resources

Reference

CAS NUMBER

13401-18-8

NORMAN SUSDAT

FDA SRS

J4VER94HXE

PubChem

343616

ChemSpider

304618.0

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...

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Last update: Monday, 3 November 2025

2,4(1H,3H)-PTERIDINEDIONE, 1,3-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References