EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EW71EE171J
EPA CompTox	DTXSID6047363

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EW71EE171J

EPA CompTox

DTXSID6047363


InChI Key	HXTGXYRHXAGCFP-UHFFFAOYSA-N
Smiles	COc1cccc(C(O)C2CCN(CC2)CCc3ccc(F)cc3)c1OC
InChI	InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3

InChI Key

HXTGXYRHXAGCFP-UHFFFAOYSA-N

Smiles

COc1cccc(C(O)C2CCN(CC2)CCc3ccc(F)cc3)c1OC

InChI

InChI=1S/C22H28FNO3/c1-26-20-5-3-4-19(22(20)27-2)21(25)17-11-14-24(15-12-17)13-10-16-6-8-18(23)9-7-16/h3-9,17,21,25H,10-15H2,1-2H3

Property Name	Value
Molecular Formula	C22H28F1N1O3
Molecular Weight	373.21
AlogP	3.83
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	41.93
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H28F1N1O3

Molecular Weight

373.21

AlogP

3.83

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

41.93

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	139290-65-6
NORMAN SUSDAT
FDA SRS	EW71EE171J

Resources

Reference

CAS NUMBER

139290-65-6

NORMAN SUSDAT

FDA SRS

EW71EE171J

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

M100907

Structure

Physicochemical Descriptors

Cross References