EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C222JTI9I3
EPA CompTox	DTXSID50241466

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C222JTI9I3

EPA CompTox

DTXSID50241466


InChI Key	OTSBKHHWSQYEHK-UHFFFAOYSA-N
Smiles	CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
InChI	InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)

InChI Key

OTSBKHHWSQYEHK-UHFFFAOYSA-N

Smiles

CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2

InChI

InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)

Property Name	Value
Molecular Formula	C7H8N4O3
Molecular Weight	196.06
AlogP	-1.33
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Polar Surface Area	92.91
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H8N4O3

Molecular Weight

196.06

AlogP

-1.33

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Polar Surface Area

92.91

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	944-73-0
NORMAN SUSDAT
FDA SRS	C222JTI9I3
PubChem	70346
ChemSpider	63527.0

Resources

Reference

CAS NUMBER

944-73-0

NORMAN SUSDAT

FDA SRS

C222JTI9I3

PubChem

70346

ChemSpider

63527.0

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

1,3-DIMETHYLURIC ACID

Structure

Physicochemical Descriptors

Cross References