EcoDrugPlus


Synonyms	Barbituric Acid
Molecule Category	Free-form
UNII	WQ92Y2793G
EPA CompTox	DTXSID8020129
Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Synonyms

Barbituric Acid

Molecule Category

Free-form

UNII

WQ92Y2793G

EPA CompTox

DTXSID8020129

Source

Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


InChI Key	HNYOPLTXPVRDBG-UHFFFAOYSA-N
Smiles	O=C1CC(=O)NC(=O)N1
InChI	InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

InChI Key

HNYOPLTXPVRDBG-UHFFFAOYSA-N

Smiles

O=C1CC(=O)NC(=O)N1

InChI

InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

Property Name	Value
Molecular Formula	C4H4N2O3
Molecular Weight	128.09
AlogP	-1.05
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Polar Surface Area	75.27
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H4N2O3

Molecular Weight

128.09

AlogP

-1.05

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Polar Surface Area

75.27

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	67-52-7
ChEMBL	CHEMBL574699
FDA SRS	WQ92Y2793G
PDB	BR8
PubChem	6211
SureChEMBL	SCHEMBL38707

Resources

Reference

CAS NUMBER

ChEMBL

FDA SRS

PDB

PubChem

SureChEMBL

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, 23^rd March 2026

BARBITURIC ACID

Structure

Physicochemical Descriptors

Cross References