EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	50Z1JVP72H
EPA CompTox	DTXSID90964561

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

50Z1JVP72H

EPA CompTox

DTXSID90964561


InChI Key	RFOLEEQBNNSICL-UHFFFAOYSA-N
Smiles	C1C(N=C2SC=CN12)c3sccc3
InChI	InChI=1S/C9H8N2S2/c1-2-8(12-4-1)7-6-11-3-5-13-9(11)10-7/h1-5,7H,6H2

InChI Key

RFOLEEQBNNSICL-UHFFFAOYSA-N

Smiles

C1C(N=C2SC=CN12)c3sccc3

InChI

InChI=1S/C9H8N2S2/c1-2-8(12-4-1)7-6-11-3-5-13-9(11)10-7/h1-5,7H,6H2

Property Name	Value
Molecular Formula	C9H8N2S2
Molecular Weight	208.01
AlogP	2.68
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	15.6
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H8N2S2

Molecular Weight

208.01

AlogP

2.68

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

15.6

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5029-05-0
NORMAN SUSDAT
FDA SRS	50Z1JVP72H

Resources

Reference

CAS NUMBER

5029-05-0

NORMAN SUSDAT

FDA SRS

50Z1JVP72H

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

ANTIENITE

Structure

Physicochemical Descriptors

Cross References