EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WX5R4MS85K
EPA CompTox	DTXSID20199561

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WX5R4MS85K

EPA CompTox

DTXSID20199561


InChI Key	CLHLOHAQAADLRA-UHFFFAOYSA-N
Smiles	Clc1ccc2[nH]c(=S)sc2c1
InChI	InChI=1S/C7H4ClNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)

InChI Key

CLHLOHAQAADLRA-UHFFFAOYSA-N

Smiles

Clc1ccc2[nH]c(=S)sc2c1

InChI

InChI=1S/C7H4ClNS2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)

Property Name	Value
Molecular Formula	C7H4Cl1N1S2
Molecular Weight	200.95
AlogP	3.24
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	12.89
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C7H4Cl1N1S2

Molecular Weight

200.95

AlogP

3.24

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

12.89

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	51618-29-2
NORMAN SUSDAT
FDA SRS	WX5R4MS85K
PubChem	3034649
ChemSpider	2299085.0

Resources

Reference

CAS NUMBER

51618-29-2

NORMAN SUSDAT

FDA SRS

WX5R4MS85K

PubChem

3034649

ChemSpider

2299085.0

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

6-CHLOROBENZOTHIAZOLE-2-THIOL

Structure

Physicochemical Descriptors

Cross References