EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UM0F8VQR7M
EPA CompTox	DTXSID1064582

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UM0F8VQR7M

EPA CompTox

DTXSID1064582


InChI Key	HWCXJKLFOSBVLH-UHFFFAOYSA-N
Smiles	Nc1c([nH]c(=O)[nH]c1=O)C(=O)O
InChI	InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12)

InChI Key

HWCXJKLFOSBVLH-UHFFFAOYSA-N

Smiles

Nc1c([nH]c(=O)[nH]c1=O)C(=O)O

InChI

InChI=1S/C5H5N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h6H2,(H,10,11)(H2,7,8,9,12)

Property Name	Value
Molecular Formula	C5H5N3O4
Molecular Weight	171.03
AlogP	-0.83
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	129.56
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C5H5N3O4

Molecular Weight

171.03

AlogP

-0.83

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

129.56

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	7164-43-4
NORMAN SUSDAT
FDA SRS	UM0F8VQR7M
PubChem	73018
ChemSpider	65822.0

Resources

Reference

CAS NUMBER

7164-43-4

NORMAN SUSDAT

FDA SRS

UM0F8VQR7M

PubChem

73018

ChemSpider

65822.0

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

4-PYRIMIDINECARBOXYLIC ACID, 5-AMINO-1,2,3,6-TETRAHYDRO-2,6-DIOXO-

Structure

Physicochemical Descriptors

Cross References