EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AZJ60Y1VSK
EPA CompTox	DTXSID50866133

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AZJ60Y1VSK

EPA CompTox

DTXSID50866133


InChI Key	XHNPXDMSCKEWJZ-UHFFFAOYSA-N
Smiles	OCCOC1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1
InChI	InChI=1S/C23H27F3N2O2S/c24-23(25,26)17-6-7-22-20(16-17)28(19-4-1-2-5-21(19)31-22)11-3-10-27-12-8-18(9-13-27)30-15-14-29/h1-2,4-7,16,18,29H,3,8-15H2

InChI Key

XHNPXDMSCKEWJZ-UHFFFAOYSA-N

Smiles

OCCOC1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1

InChI

InChI=1S/C23H27F3N2O2S/c24-23(25,26)17-6-7-22-20(16-17)28(19-4-1-2-5-21(19)31-22)11-3-10-27-12-8-18(9-13-27)30-15-14-29/h1-2,4-7,16,18,29H,3,8-15H2

Property Name	Value
Molecular Formula	C23H27F3N2O2S1
Molecular Weight	452.17
AlogP	5.17
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	35.94
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C23H27F3N2O2S1

Molecular Weight

452.17

AlogP

5.17

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

35.94

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	47682-41-7
NORMAN SUSDAT
FDA SRS	AZJ60Y1VSK

Resources

Reference

CAS NUMBER

47682-41-7

NORMAN SUSDAT

FDA SRS

AZJ60Y1VSK

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

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Structure

Physicochemical Descriptors

Cross References