EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S4TO803W5P
EPA CompTox	DTXSID10970785

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S4TO803W5P

EPA CompTox

DTXSID10970785


InChI Key	XJEJWDFDVPDMAS-UHFFFAOYSA-N
Smiles	CN1C2=C(C(=O)NC(=O)N2)NC1=O
InChI	InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)

InChI Key

XJEJWDFDVPDMAS-UHFFFAOYSA-N

Smiles

CN1C2=C(C(=O)NC(=O)N2)NC1=O

InChI

InChI=1S/C6H6N4O3/c1-10-3-2(7-6(10)13)4(11)9-5(12)8-3/h1H3,(H,7,13)(H2,8,9,11,12)

Property Name	Value
Molecular Formula	C6H6N4O3
Molecular Weight	182.04
AlogP	-0.52
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Polar Surface Area	104.29
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C6H6N4O3

Molecular Weight

182.04

AlogP

-0.52

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Polar Surface Area

104.29

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	55441-71-9
NORMAN SUSDAT
FDA SRS	S4TO803W5P
PubChem	108714
ChemSpider	97755.0

Resources

Reference

CAS NUMBER

55441-71-9

NORMAN SUSDAT

FDA SRS

S4TO803W5P

PubChem

108714

ChemSpider

97755.0

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, 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, 3 November 2025

9-METHYLURIC ACID

Structure

Physicochemical Descriptors

Cross References