EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CU0X85F735
EPA CompTox	DTXSID7046176

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CU0X85F735

EPA CompTox

DTXSID7046176


InChI Key	KRMKBOUUDPUIDK-UHFFFAOYSA-N
Smiles	OCCN1CCN(CC1)CCC(=O)N2c3ccccc3Sc4ccc(cc24)C(F)(F)F
InChI	InChI=1S/C22H24F3N3O2S/c23-22(24,25)16-5-6-20-18(15-16)28(17-3-1-2-4-19(17)31-20)21(30)7-8-26-9-11-27(12-10-26)13-14-29/h1-6,15,29H,7-14H2

InChI Key

KRMKBOUUDPUIDK-UHFFFAOYSA-N

Smiles

OCCN1CCN(CC1)CCC(=O)N2c3ccccc3Sc4ccc(cc24)C(F)(F)F

InChI

InChI=1S/C22H24F3N3O2S/c23-22(24,25)16-5-6-20-18(15-16)28(17-3-1-2-4-19(17)31-20)21(30)7-8-26-9-11-27(12-10-26)13-14-29/h1-6,15,29H,7-14H2

Property Name	Value
Molecular Formula	C22H24F3N3O2S1
Molecular Weight	451.15
AlogP	3.83
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	47.02
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C22H24F3N3O2S1

Molecular Weight

451.15

AlogP

3.83

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

47.02

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	33414-36-7
NORMAN SUSDAT
FDA SRS	CU0X85F735

Resources

Reference

CAS NUMBER

33414-36-7

NORMAN SUSDAT

FDA SRS

CU0X85F735

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

FTORPROPAZINE

Structure

Physicochemical Descriptors

Cross References