EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID2066931

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID2066931


InChI Key	WXKJQQTYGXGVQD-UHFFFAOYSA-N
Smiles	OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1
InChI	InChI=1S/C21H25ClN4O3S/c22-18-3-1-17(2-4-18)21-9-10-26(23-21)19-5-7-20(8-6-19)30(28,29)25-13-11-24(12-14-25)15-16-27/h1-8,27H,9-16H2

InChI Key

WXKJQQTYGXGVQD-UHFFFAOYSA-N

Smiles

OCCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(Cl)cc1

InChI

InChI=1S/C21H25ClN4O3S/c22-18-3-1-17(2-4-18)21-9-10-26(23-21)19-5-7-20(8-6-19)30(28,29)25-13-11-24(12-14-25)15-16-27/h1-8,27H,9-16H2

Property Name	Value
Molecular Formula	C21H25Cl1N4O3S1
Molecular Weight	448.13
AlogP	2.25
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	76.45
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H25Cl1N4O3S1

Molecular Weight

448.13

AlogP

2.25

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

76.45

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	23786-20-1
NORMAN SUSDAT
PubChem	90267
ChemSpider	81492.0

Resources

Reference

CAS NUMBER

23786-20-1

NORMAN SUSDAT

PubChem

90267

ChemSpider

81492.0

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

1-PIPERAZINEETHANOL, 4-[[4-[3-(4-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-1-YL]PHENYL]SULFONYL]-

Structure

Physicochemical Descriptors

Cross References