EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	948IHI495K
EPA CompTox	DTXSID50210758

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

948IHI495K

EPA CompTox

DTXSID50210758


InChI Key	OCXLBOACUPDBRL-UHFFFAOYSA-N
Smiles	[H+].[Cl-].Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)C(=O)c3ccc(Cl)cc3
InChI	InChI=1S/C22H23ClFNO2/c23-19-7-3-17(4-8-19)22(27)18-11-14-25(15-12-18)13-1-2-21(26)16-5-9-20(24)10-6-16/h3-10,18H,1-2,11-15H2

InChI Key

OCXLBOACUPDBRL-UHFFFAOYSA-N

Smiles

[H+].[Cl-].Fc1ccc(cc1)C(=O)CCCN2CCC(CC2)C(=O)c3ccc(Cl)cc3

InChI

InChI=1S/C22H23ClFNO2/c23-19-7-3-17(4-8-19)22(27)18-11-14-25(15-12-18)13-1-2-21(26)16-5-9-20(24)10-6-16/h3-10,18H,1-2,11-15H2

Property Name	Value
Molecular Formula	C22H23Cl1F1N1O2
Molecular Weight	387.14
AlogP	5.04
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	37.38
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H23Cl1F1N1O2

Molecular Weight

387.14

AlogP

5.04

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

37.38

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	61764-61-2
NORMAN SUSDAT
FDA SRS	948IHI495K

Resources

Reference

CAS NUMBER

61764-61-2

NORMAN SUSDAT

FDA SRS

948IHI495K

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

CLOROPERONE

Structure

Physicochemical Descriptors

Cross References