EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8853A3W6RU
EPA CompTox	DTXSID60209618

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8853A3W6RU

EPA CompTox

DTXSID60209618


InChI Key	BGAZQFOCUBDLQK-UHFFFAOYSA-N
Smiles	S(c1nc2c(s1)cccc2)c1ncccc1
InChI	InChI=1S/C12H8N2S2/c1-2-6-10-9(5-1)14-12(15-10)16-11-7-3-4-8-13-11/h1-8H

InChI Key

BGAZQFOCUBDLQK-UHFFFAOYSA-N

Smiles

S(c1nc2c(s1)cccc2)c1ncccc1

InChI

InChI=1S/C12H8N2S2/c1-2-6-10-9(5-1)14-12(15-10)16-11-7-3-4-8-13-11/h1-8H

Property Name	Value
Molecular Formula	C12H8N2S2
Molecular Weight	244.01
AlogP	3.84
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	25.78
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H8N2S2

Molecular Weight

244.01

AlogP

3.84

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

25.78

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	60786-69-8
NORMAN SUSDAT
FDA SRS	8853A3W6RU
PubChem	109015
ChemSpider	98033.0

Resources

Reference

CAS NUMBER

60786-69-8

NORMAN SUSDAT

FDA SRS

8853A3W6RU

PubChem

109015

ChemSpider

98033.0

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

2-(2-PYRIDYLTHIO)BENZOTHIAZOLE

Structure

Physicochemical Descriptors

Cross References