EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R9T7WIB0K9
EPA CompTox	DTXSID00186212

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R9T7WIB0K9

EPA CompTox

DTXSID00186212


InChI Key	XUCMDLYIYOXEBF-UHFFFAOYSA-N
Smiles	CCN1C(=O)CC(=O)N(CC)C1=O
InChI	InChI=1S/C8H12N2O3/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3

InChI Key

XUCMDLYIYOXEBF-UHFFFAOYSA-N

Smiles

CCN1C(=O)CC(=O)N(CC)C1=O

InChI

InChI=1S/C8H12N2O3/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3

Property Name	Value
Molecular Formula	C8H12N2O3
Molecular Weight	184.08
AlogP	0.21
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	57.69
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H12N2O3

Molecular Weight

184.08

AlogP

0.21

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

57.69

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	32479-73-5
NORMAN SUSDAT
FDA SRS	R9T7WIB0K9
PubChem	122889
ChemSpider	109540.0

Resources

Reference

CAS NUMBER

32479-73-5

NORMAN SUSDAT

FDA SRS

R9T7WIB0K9

PubChem

122889

ChemSpider

109540.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,3-DIETHYLBARBITURIC ACID

Structure

Physicochemical Descriptors

Cross References