EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	39P59C89NV
EPA CompTox	DTXSID80243352

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

39P59C89NV

EPA CompTox

DTXSID80243352


InChI Key	HJMVPNAZPFZXCP-UHFFFAOYSA-N
Smiles	FC(F)Oc1ccc2[nH]c(=S)[nH]c2c1
InChI	InChI=1S/C8H6F2N2OS/c9-7(10)13-4-1-2-5-6(3-4)12-8(14)11-5/h1-3,7H,(H2,11,12,14)

InChI Key

HJMVPNAZPFZXCP-UHFFFAOYSA-N

Smiles

FC(F)Oc1ccc2[nH]c(=S)[nH]c2c1

InChI

InChI=1S/C8H6F2N2OS/c9-7(10)13-4-1-2-5-6(3-4)12-8(14)11-5/h1-3,7H,(H2,11,12,14)

Property Name	Value
Molecular Formula	C8H6F2N2O1S1
Molecular Weight	216.02
AlogP	2.45
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	37.91
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H6F2N2O1S1

Molecular Weight

216.02

AlogP

2.45

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

37.91

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	97963-62-7
NORMAN SUSDAT
FDA SRS	39P59C89NV
PubChem	5064774
ChemSpider	4241732.0

Resources

Reference

CAS NUMBER

97963-62-7

NORMAN SUSDAT

FDA SRS

39P59C89NV

PubChem

5064774

ChemSpider

4241732.0

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-(DIFLUOROMETHOXY)-1H-BENZIMIDAZOLE-2-THIOL

Structure

Physicochemical Descriptors

Cross References