EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C62SW3A4UJ
EPA CompTox	DTXSID20240042

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C62SW3A4UJ

EPA CompTox

DTXSID20240042


InChI Key	QOVJRYWDAQMLJD-UHFFFAOYSA-N
Smiles	CC(=O)OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1
InChI	InChI=1S/C19H19ClN2O4S/c1-14(23)26-12-13-27(24,25)18-8-6-17(7-9-18)22-11-10-19(21-22)15-2-4-16(20)5-3-15/h2-9H,10-13H2,1H3

InChI Key

QOVJRYWDAQMLJD-UHFFFAOYSA-N

Smiles

CC(=O)OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1

InChI

InChI=1S/C19H19ClN2O4S/c1-14(23)26-12-13-27(24,25)18-8-6-17(7-9-18)22-11-10-19(21-22)15-2-4-16(20)5-3-15/h2-9H,10-13H2,1H3

Property Name	Value
Molecular Formula	C19H19Cl1N2O4S1
Molecular Weight	406.08
AlogP	3.29
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	76.04
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C19H19Cl1N2O4S1

Molecular Weight

406.08

AlogP

3.29

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

76.04

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	93966-53-1
NORMAN SUSDAT
FDA SRS	C62SW3A4UJ
PubChem	3023126
ChemSpider	2289423.0

Resources

Reference

CAS NUMBER

93966-53-1

NORMAN SUSDAT

FDA SRS

C62SW3A4UJ

PubChem

3023126

ChemSpider

2289423.0

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

2-((4-(3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL)PHENYL)SULPHONYL)ETHYL ACETATE

Structure

Physicochemical Descriptors

Cross References