EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10232754

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10232754


InChI Key	HXIDISDSNWNESD-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)S(=O)(=O)N1CCC(O)(CC1)c1ccccc1
InChI	InChI=1S/C18H21NO3S/c1-15-7-9-17(10-8-15)23(21,22)19-13-11-18(20,12-14-19)16-5-3-2-4-6-16/h2-10,20H,11-14H2,1H3

InChI Key

HXIDISDSNWNESD-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)N1CCC(O)(CC1)c1ccccc1

InChI

InChI=1S/C18H21NO3S/c1-15-7-9-17(10-8-15)23(21,22)19-13-11-18(20,12-14-19)16-5-3-2-4-6-16/h2-10,20H,11-14H2,1H3

Property Name	Value
Molecular Formula	C18H21N1O3S1
Molecular Weight	331.12
AlogP	2.67
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	57.61
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H21N1O3S1

Molecular Weight

331.12

AlogP

2.67

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

57.61

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	83863-40-5
NORMAN SUSDAT
PubChem	98752
ChemSpider	89192.0

Resources

Reference

CAS NUMBER

83863-40-5

NORMAN SUSDAT

PubChem

98752

ChemSpider

89192.0

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

4-PHENYL-1-(P-TOLYLSULPHONYL)PIPERIDIN-4-OL

Structure

Physicochemical Descriptors

Cross References