EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90241046

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90241046


InChI Key	WKRUUBJGVXQZJR-UHFFFAOYSA-N
Smiles	Clc1ccc(NS(=O)(=O)c2ccc3sc(SC(=O)OC4CCCCC4)nc3c2)cc1
InChI	InChI=1S/C20H19ClN2O4S3/c21-13-6-8-14(9-7-13)23-30(25,26)16-10-11-18-17(12-16)22-19(28-18)29-20(24)27-15-4-2-1-3-5-15/h6-12,15,23H,1-5H2

InChI Key

WKRUUBJGVXQZJR-UHFFFAOYSA-N

Smiles

Clc1ccc(NS(=O)(=O)c2ccc3sc(SC(=O)OC4CCCCC4)nc3c2)cc1

InChI

InChI=1S/C20H19ClN2O4S3/c21-13-6-8-14(9-7-13)23-30(25,26)16-10-11-18-17(12-16)22-19(28-18)29-20(24)27-15-4-2-1-3-5-15/h6-12,15,23H,1-5H2

Property Name	Value
Molecular Formula	C20H19Cl1N2O4S3
Molecular Weight	482.02
AlogP	6.31
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	85.36
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C20H19Cl1N2O4S3

Molecular Weight

482.02

AlogP

6.31

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

85.36

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	94213-18-0
NORMAN SUSDAT
PubChem	56841358
ChemSpider	21167172.0

Resources

Reference

CAS NUMBER

94213-18-0

NORMAN SUSDAT

PubChem

56841358

ChemSpider

21167172.0

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...

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Last update: Monday, 3 November 2025

S-(5-((P-CHLOROANILINO)SULPHONYL)BENZOTHIAZOL-2-YL) O-CYCLOHEXYL THIOCARBONATE

Structure

Physicochemical Descriptors

Cross References