EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1D0W98U1I4
EPA CompTox	DTXSID4045711

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1D0W98U1I4

EPA CompTox

DTXSID4045711


InChI Key	IRYFCWPNDIUQOW-UHFFFAOYSA-N
Smiles	COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChI	InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3

InChI Key

IRYFCWPNDIUQOW-UHFFFAOYSA-N

Smiles

COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1

InChI

InChI=1S/C21H25FN2O2/c1-26-21-7-3-2-5-19(21)24-15-13-23(14-16-24)12-4-6-20(25)17-8-10-18(22)11-9-17/h2-3,5,7-11H,4,6,12-16H2,1H3

Property Name	Value
Molecular Formula	C21H25F1N2O2
Molecular Weight	356.19
AlogP	3.62
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	32.78
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H25F1N2O2

Molecular Weight

356.19

AlogP

3.62

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

32.78

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	1480-19-9
NORMAN SUSDAT
FDA SRS	1D0W98U1I4
PubChem	15139
ChemSpider	14410.0

Resources

Reference

CAS NUMBER

1480-19-9

NORMAN SUSDAT

FDA SRS

1D0W98U1I4

PubChem

15139

ChemSpider

14410.0

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

FLUANISONE

Structure

Physicochemical Descriptors

Cross References