EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9GXY5Z0873
EPA CompTox	DTXSID50866390

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9GXY5Z0873

EPA CompTox

DTXSID50866390


InChI Key	JAHOJXDGNNONSL-UHFFFAOYSA-N
Smiles	CCC(C(=O)OC(COCC(C)C)CN1CCN(C)CC1)c2ccccc2
InChI	InChI=1S/C22H36N2O3/c1-5-21(19-9-7-6-8-10-19)22(25)27-20(17-26-16-18(2)3)15-24-13-11-23(4)12-14-24/h6-10,18,20-21H,5,11-17H2,1-4H3

InChI Key

JAHOJXDGNNONSL-UHFFFAOYSA-N

Smiles

CCC(C(=O)OC(COCC(C)C)CN1CCN(C)CC1)c2ccccc2

InChI

InChI=1S/C22H36N2O3/c1-5-21(19-9-7-6-8-10-19)22(25)27-20(17-26-16-18(2)3)15-24-13-11-23(4)12-14-24/h6-10,18,20-21H,5,11-17H2,1-4H3

Property Name	Value
Molecular Formula	C22H36N2O3
Molecular Weight	376.27
AlogP	3.01
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	10.0
Polar Surface Area	42.01
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H36N2O3

Molecular Weight

376.27

AlogP

3.01

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

10.0

Polar Surface Area

42.01

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	54063-39-7
NORMAN SUSDAT
FDA SRS	9GXY5Z0873

Resources

Reference

CAS NUMBER

54063-39-7

NORMAN SUSDAT

FDA SRS

9GXY5Z0873

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

FENETRADIL

Structure

Physicochemical Descriptors

Cross References