EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9GC5JKP4BD
EPA CompTox	DTXSID60208560

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9GC5JKP4BD

EPA CompTox

DTXSID60208560


InChI Key	DBESQBZOXMCXPV-UHFFFAOYSA-N
Smiles	O=C1NC2=CC(Cl)=CC=C2N1CCCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3
InChI	InChI=1/C22H23ClFN3O2/c23-17-4-7-20-19(14-17)25-22(29)27(20)11-1-10-26-12-8-16(9-13-26)21(28)15-2-5-18(24)6-3-15/h2-7,14,16H,1,8-13H2,(H,25,29)

InChI Key

DBESQBZOXMCXPV-UHFFFAOYSA-N

Smiles

O=C1NC2=CC(Cl)=CC=C2N1CCCN3CCC(C(=O)C4=CC=C(F)C=C4)CC3

InChI

InChI=1/C22H23ClFN3O2/c23-17-4-7-20-19(14-17)25-22(29)27(20)11-1-10-26-12-8-16(9-13-26)21(28)15-2-5-18(24)6-3-15/h2-7,14,16H,1,8-13H2,(H,25,29)

Property Name	Value
Molecular Formula	C22H23ClFN3O2
Molecular Weight	415.15
AlogP	4.52
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	58.36
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C22H23ClFN3O2

Molecular Weight

415.15

AlogP

4.52

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

58.36

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	59831-64-0
NORMAN SUSDAT
FDA SRS	9GC5JKP4BD
PubChem	65489

Resources

Reference

CAS NUMBER

59831-64-0

NORMAN SUSDAT

FDA SRS

9GC5JKP4BD

PubChem

65489

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

MILENPERONE

Structure

Physicochemical Descriptors

Cross References