EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	143562LXX0
EPA CompTox	DTXSID20190558

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

143562LXX0

EPA CompTox

DTXSID20190558


InChI Key	KOFBRZWVWJCLGM-UHFFFAOYSA-N
Smiles	COc1ccc2[nH]c(=S)[nH]c2c1
InChI	InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12)

InChI Key

KOFBRZWVWJCLGM-UHFFFAOYSA-N

Smiles

COc1ccc2[nH]c(=S)[nH]c2c1

InChI

InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)10-8(12)9-6/h2-4H,1H3,(H2,9,10,12)

Property Name	Value
Molecular Formula	C8H8N2O1S1
Molecular Weight	180.04
AlogP	1.86
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	37.91
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H8N2O1S1

Molecular Weight

180.04

AlogP

1.86

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

37.91

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	37052-78-1
NORMAN SUSDAT
FDA SRS	143562LXX0
PubChem	665603
ChemSpider	579127.0

Resources

Reference

CAS NUMBER

37052-78-1

NORMAN SUSDAT

FDA SRS

143562LXX0

PubChem

665603

ChemSpider

579127.0

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-METHOXY-2-MERCAPTOBENZIMIDAZOLE

Structure

Physicochemical Descriptors

Cross References