EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RS2UX5AVK6
EPA CompTox	DTXSID30193439

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RS2UX5AVK6

EPA CompTox

DTXSID30193439


InChI Key	CXNIKATUXOZKJB-UHFFFAOYSA-N
Smiles	Clc1cccc2c1nc(Sc1ccccc1)s2
InChI	InChI=1S/C13H8ClNS2/c14-10-7-4-8-11-12(10)15-13(17-11)16-9-5-2-1-3-6-9/h1-8H

InChI Key

CXNIKATUXOZKJB-UHFFFAOYSA-N

Smiles

Clc1cccc2c1nc(Sc1ccccc1)s2

InChI

InChI=1S/C13H8ClNS2/c14-10-7-4-8-11-12(10)15-13(17-11)16-9-5-2-1-3-6-9/h1-8H

Property Name	Value
Molecular Formula	C13H8Cl1N1S2
Molecular Weight	276.98
AlogP	5.1
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	12.89
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H8Cl1N1S2

Molecular Weight

276.98

AlogP

5.1

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

12.89

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	40427-66-5
NORMAN SUSDAT
FDA SRS	RS2UX5AVK6
PubChem	3016186
ChemSpider	2284180.0

Resources

Reference

CAS NUMBER

40427-66-5

NORMAN SUSDAT

FDA SRS

RS2UX5AVK6

PubChem

3016186

ChemSpider

2284180.0

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

4-CHLORO-2-(PHENYLTHIO)BENZOTHIAZOLE

Structure

Physicochemical Descriptors

Cross References