EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	53QEE3M6K5
EPA CompTox	DTXSID10188929

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

53QEE3M6K5

EPA CompTox

DTXSID10188929


InChI Key	BPENLBNVXIQZEC-UHFFFAOYSA-N
Smiles	CC(=O)OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1c(C)cc(Cl)c(Cl)c1
InChI	InChI=1S/C20H20Cl2N2O4S/c1-13-11-18(21)19(22)12-17(13)20-7-8-24(23-20)15-3-5-16(6-4-15)29(26,27)10-9-28-14(2)25/h3-6,11-12H,7-10H2,1-2H3

InChI Key

BPENLBNVXIQZEC-UHFFFAOYSA-N

Smiles

CC(=O)OCCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1c(C)cc(Cl)c(Cl)c1

InChI

InChI=1S/C20H20Cl2N2O4S/c1-13-11-18(21)19(22)12-17(13)20-7-8-24(23-20)15-3-5-16(6-4-15)29(26,27)10-9-28-14(2)25/h3-6,11-12H,7-10H2,1-2H3

Property Name	Value
Molecular Formula	C20H20Cl2N2O4S1
Molecular Weight	454.05
AlogP	4.25
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	76.04
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C20H20Cl2N2O4S1

Molecular Weight

454.05

AlogP

4.25

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

76.04

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	35441-14-6
NORMAN SUSDAT
FDA SRS	53QEE3M6K5
PubChem	3015778
ChemSpider	2283847.0

Resources

Reference

CAS NUMBER

35441-14-6

NORMAN SUSDAT

FDA SRS

53QEE3M6K5

PubChem

3015778

ChemSpider

2283847.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References