EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8MJ40K4117
EPA CompTox	DTXSID70145896

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8MJ40K4117

EPA CompTox

DTXSID70145896


InChI Key	FOCUKKUAGZPPCU-UHFFFAOYSA-N
Smiles	FC(F)(F)c1ccc(cc1)c2ccc(OCCN3CCCC3)cc2
InChI	InChI=1S/C19H20F3NO/c20-19(21,22)17-7-3-15(4-8-17)16-5-9-18(10-6-16)24-14-13-23-11-1-2-12-23/h3-10H,1-2,11-14H2

InChI Key

FOCUKKUAGZPPCU-UHFFFAOYSA-N

Smiles

FC(F)(F)c1ccc(cc1)c2ccc(OCCN3CCCC3)cc2

InChI

InChI=1S/C19H20F3NO/c20-19(21,22)17-7-3-15(4-8-17)16-5-9-18(10-6-16)24-14-13-23-11-1-2-12-23/h3-10H,1-2,11-14H2

Property Name	Value
Molecular Formula	C19H20F3N1O1
Molecular Weight	335.15
AlogP	4.85
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	12.47
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H20F3N1O1

Molecular Weight

335.15

AlogP

4.85

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

12.47

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	10355-14-3
NORMAN SUSDAT
FDA SRS	8MJ40K4117

Resources

Reference

CAS NUMBER

10355-14-3

NORMAN SUSDAT

FDA SRS

8MJ40K4117

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

BOXIDINE

Structure

Physicochemical Descriptors

Cross References