EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V6W7F1R86P
EPA CompTox	DTXSID40202389

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V6W7F1R86P

EPA CompTox

DTXSID40202389


InChI Key	OCHNIEZVJROLLV-UHFFFAOYSA-N
Smiles	Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)C(=O)OC3CCCCC3
InChI	InChI=1S/C21H29FN2O3/c22-18-10-8-17(9-11-18)20(25)7-4-12-23-13-15-24(16-14-23)21(26)27-19-5-2-1-3-6-19/h8-11,19H,1-7,12-16H2

InChI Key

OCHNIEZVJROLLV-UHFFFAOYSA-N

Smiles

Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)C(=O)OC3CCCCC3

InChI

InChI=1S/C21H29FN2O3/c22-18-10-8-17(9-11-18)20(25)7-4-12-23-13-15-24(16-14-23)21(26)27-19-5-2-1-3-6-19/h8-11,19H,1-7,12-16H2

Property Name	Value
Molecular Formula	C21H29F1N2O3
Molecular Weight	376.22
AlogP	3.88
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	49.85
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H29F1N2O3

Molecular Weight

376.22

AlogP

3.88

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

49.85

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	54063-38-6
NORMAN SUSDAT
FDA SRS	V6W7F1R86P

Resources

Reference

CAS NUMBER

54063-38-6

NORMAN SUSDAT

FDA SRS

V6W7F1R86P

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

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Structure

Physicochemical Descriptors

Cross References