EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3PA2UF3QHN
EPA CompTox	DTXSID80225355

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3PA2UF3QHN

EPA CompTox

DTXSID80225355


InChI Key	NFQAQKVFBFWVKQ-UHFFFAOYSA-N
Smiles	CC(C)CC1C(=O)N(C)C(=O)N(C)C1=O
InChI	InChI=1S/C10H16N2O3/c1-6(2)5-7-8(13)11(3)10(15)12(4)9(7)14/h6-7H,5H2,1-4H3

InChI Key

NFQAQKVFBFWVKQ-UHFFFAOYSA-N

Smiles

CC(C)CC1C(=O)N(C)C(=O)N(C)C1=O

InChI

InChI=1S/C10H16N2O3/c1-6(2)5-7-8(13)11(3)10(15)12(4)9(7)14/h6-7H,5H2,1-4H3

Property Name	Value
Molecular Formula	C10H16N2O3
Molecular Weight	212.12
AlogP	0.7
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	57.69
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H16N2O3

Molecular Weight

212.12

AlogP

0.7

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

57.69

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	7435-61-2
NORMAN SUSDAT
FDA SRS	3PA2UF3QHN
PubChem	81938
ChemSpider	73944.0

Resources

Reference

CAS NUMBER

7435-61-2

NORMAN SUSDAT

FDA SRS

3PA2UF3QHN

PubChem

81938

ChemSpider

73944.0

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-ISOBUTYL-1,3-DIMETHYLBARBITURIC ACID

Structure

Physicochemical Descriptors

Cross References