EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90158443

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90158443


InChI Key	VROWPEGBLSFFIQ-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)C1=NN(CC1)c1ccc(cc1)S(=O)(=O)C=C
InChI	InChI=1S/C17H15ClN2O2S/c1-2-23(21,22)16-9-7-15(8-10-16)20-12-11-17(19-20)13-3-5-14(18)6-4-13/h2-10H,1,11-12H2

InChI Key

VROWPEGBLSFFIQ-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)C1=NN(CC1)c1ccc(cc1)S(=O)(=O)C=C

InChI

InChI=1S/C17H15ClN2O2S/c1-2-23(21,22)16-9-7-15(8-10-16)20-12-11-17(19-20)13-3-5-14(18)6-4-13/h2-10H,1,11-12H2

Property Name	Value
Molecular Formula	C17H15Cl1N2O2S1
Molecular Weight	346.05
AlogP	3.87
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	49.74
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H15Cl1N2O2S1

Molecular Weight

346.05

AlogP

3.87

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

49.74

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	13399-90-1
NORMAN SUSDAT
PubChem	83405
ChemSpider	75184.0

Resources

Reference

CAS NUMBER

13399-90-1

NORMAN SUSDAT

PubChem

83405

ChemSpider

75184.0

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

3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1-(4-(VINYLSULPHONYL)PHENYL)-1H-PYRAZOLE

Structure

Physicochemical Descriptors

Cross References