EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	T8593BT7B4
EPA CompTox	DTXSID00222745

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

T8593BT7B4

EPA CompTox

DTXSID00222745


InChI Key	UTECFGYIZZGAEN-UHFFFAOYSA-N
Smiles	Fc1ccc(cc1)C2=C(CCN3CCN(CC3)c4cc(Cl)cc(Cl)c4)OC(=O)N2
InChI	InChI=1S/C21H20Cl2FN3O2/c22-15-11-16(23)13-18(12-15)27-9-7-26(8-10-27)6-5-19-20(25-21(28)29-19)14-1-3-17(24)4-2-14/h1-4,11-13,19H,5-10H2

InChI Key

UTECFGYIZZGAEN-UHFFFAOYSA-N

Smiles

Fc1ccc(cc1)C2=C(CCN3CCN(CC3)c4cc(Cl)cc(Cl)c4)OC(=O)N2

InChI

InChI=1S/C21H20Cl2FN3O2/c22-15-11-16(23)13-18(12-15)27-9-7-26(8-10-27)6-5-19-20(25-21(28)29-19)14-1-3-17(24)4-2-14/h1-4,11-13,19H,5-10H2

Property Name	Value
Molecular Formula	C21H20Cl2F1N3O2
Molecular Weight	435.09
AlogP	4.65
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	5.0
Polar Surface Area	45.14
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H20Cl2F1N3O2

Molecular Weight

435.09

AlogP

4.65

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

5.0

Polar Surface Area

45.14

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	72444-63-4
NORMAN SUSDAT
FDA SRS	T8593BT7B4

Resources

Reference

CAS NUMBER

72444-63-4

NORMAN SUSDAT

FDA SRS

T8593BT7B4

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

LODIPERONE

Structure

Physicochemical Descriptors

Cross References