EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3O1W4OYE3V
EPA CompTox	DTXSID2064577

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3O1W4OYE3V

EPA CompTox

DTXSID2064577


InChI Key	OCKJFOHZLXIAAT-UHFFFAOYSA-N
Smiles	CSc1nc2c([nH]1)cccc2
InChI	InChI=1S/C8H8N2S/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3,(H,9,10)

InChI Key

OCKJFOHZLXIAAT-UHFFFAOYSA-N

Smiles

CSc1nc2c([nH]1)cccc2

InChI

InChI=1S/C8H8N2S/c1-11-8-9-6-4-2-3-5-7(6)10-8/h2-5H,1H3,(H,9,10)

Property Name	Value
Molecular Formula	C8H8N2S1
Molecular Weight	164.04
AlogP	2.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	28.68
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H8N2S1

Molecular Weight

164.04

AlogP

2.28

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

28.68

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	7152-24-1
NORMAN SUSDAT
FDA SRS	3O1W4OYE3V
PubChem	23539
ChemSpider	22009.0

Resources

Reference

CAS NUMBER

7152-24-1

NORMAN SUSDAT

FDA SRS

3O1W4OYE3V

PubChem

23539

ChemSpider

22009.0

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

1H-BENZIMIDAZOLE, 2-(METHYLTHIO)-

Structure

Physicochemical Descriptors

Cross References