EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R2RVD37G8Q
EPA CompTox	DTXSID2060597

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R2RVD37G8Q

EPA CompTox

DTXSID2060597


InChI Key	TUARVSWVPPVUGS-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1c[nH]c(=O)[nH]c1=O
InChI	InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)

InChI Key

TUARVSWVPPVUGS-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1c[nH]c(=O)[nH]c1=O

InChI

InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)

Property Name	Value
Molecular Formula	C4H3N3O4
Molecular Weight	157.01
AlogP	-0.2
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	109.38
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C4H3N3O4

Molecular Weight

157.01

AlogP

-0.2

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

109.38

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	611-08-5
NORMAN SUSDAT
FDA SRS	R2RVD37G8Q
PubChem	69135
ChemSpider	3631.0

Resources

Reference

CAS NUMBER

611-08-5

NORMAN SUSDAT

FDA SRS

R2RVD37G8Q

PubChem

69135

ChemSpider

3631.0

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

5-NITROURACIL

Structure

Physicochemical Descriptors

Cross References