EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B0Z1Q56YCM
EPA CompTox	DTXSID7062085

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B0Z1Q56YCM

EPA CompTox

DTXSID7062085


InChI Key	HTKIZIQFMHVTRJ-UHFFFAOYSA-N
Smiles	CCCCC1C(=O)NC(=O)NC1=O
InChI	InChI=1S/C8H12N2O3/c1-2-3-4-5-6(11)9-8(13)10-7(5)12/h5H,2-4H2,1H3,(H2,9,10,11,12,13)

InChI Key

HTKIZIQFMHVTRJ-UHFFFAOYSA-N

Smiles

CCCCC1C(=O)NC(=O)NC1=O

InChI

InChI=1S/C8H12N2O3/c1-2-3-4-5-6(11)9-8(13)10-7(5)12/h5H,2-4H2,1H3,(H2,9,10,11,12,13)

Property Name	Value
Molecular Formula	C8H12N2O3
Molecular Weight	184.08
AlogP	1.84
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	82.25
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H12N2O3

Molecular Weight

184.08

AlogP

1.84

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

82.25

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1953-33-9
NORMAN SUSDAT
FDA SRS	B0Z1Q56YCM
PubChem	74771
ChemSpider	67342.0

Resources

Reference

CAS NUMBER

1953-33-9

NORMAN SUSDAT

FDA SRS

B0Z1Q56YCM

PubChem

74771

ChemSpider

67342.0

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-BUTYL BARBITURIC ACID

Structure

Physicochemical Descriptors

Cross References