EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BXB40M6A7W
EPA CompTox	DTXSID0022222

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BXB40M6A7W

EPA CompTox

DTXSID0022222


InChI Key	SHBTUGJAKBRBBJ-UHFFFAOYSA-N
Smiles	CCN1C(=O)CC(=O)N(CC)C1=S
InChI	InChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3

InChI Key

SHBTUGJAKBRBBJ-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C8H12N2O2S/c1-3-9-6(11)5-7(12)10(4-2)8(9)13/h3-5H2,1-2H3

Property Name	Value
Molecular Formula	C8H12N2O2S1
Molecular Weight	200.06
AlogP	0.37
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	40.62
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H12N2O2S1

Molecular Weight

200.06

AlogP

0.37

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

40.62

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5217-47-0
NORMAN SUSDAT
FDA SRS	BXB40M6A7W
PubChem	78890
ChemSpider	71225.0

Resources

Reference

CAS NUMBER

5217-47-0

NORMAN SUSDAT

FDA SRS

BXB40M6A7W

PubChem

78890

ChemSpider

71225.0

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-DIETHYL-2-THIOBARBITURIC ACID

Structure

Physicochemical Descriptors

Cross References