EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	25801SQA9H
EPA CompTox	DTXSID2020509

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

25801SQA9H

EPA CompTox

DTXSID2020509


InChI Key	LAOZSCRCYVBSJA-UHFFFAOYSA-N
Smiles	CC1(C)C(=O)NC(=O)NC1=O
InChI	InChI=1S/C6H8N2O3/c1-6(2)3(9)7-5(11)8-4(6)10/h1-2H3,(H2,7,8,9,10,11)

InChI Key

LAOZSCRCYVBSJA-UHFFFAOYSA-N

Smiles

CC1(C)C(=O)NC(=O)NC1=O

InChI

InChI=1S/C6H8N2O3/c1-6(2)3(9)7-5(11)8-4(6)10/h1-2H3,(H2,7,8,9,10,11)

Property Name	Value
Molecular Formula	C6H8N2O3
Molecular Weight	156.05
AlogP	1.06
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Polar Surface Area	82.25
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C6H8N2O3

Molecular Weight

156.05

AlogP

1.06

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Polar Surface Area

82.25

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	24448-94-0
NORMAN SUSDAT
FDA SRS	25801SQA9H
PubChem	90509
ChemSpider	81718.0

Resources

Reference

CAS NUMBER

24448-94-0

NORMAN SUSDAT

FDA SRS

25801SQA9H

PubChem

90509

ChemSpider

81718.0

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

5,5-DIMETHYLBARBITURIC ACID

Structure

Physicochemical Descriptors

Cross References