EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TBJ0966F1O
EPA CompTox	DTXSID50187158

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TBJ0966F1O

EPA CompTox

DTXSID50187158


InChI Key	ALQFAGFPQCBPED-UHFFFAOYSA-N
Smiles	FCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12
InChI	InChI=1S/C24H22FNO/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2

InChI Key

ALQFAGFPQCBPED-UHFFFAOYSA-N

Smiles

FCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc12

InChI

InChI=1S/C24H22FNO/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2

Property Name	Value
Molecular Formula	C24H22F1N1O1
Molecular Weight	359.17
AlogP	6.17
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	22.0
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H22F1N1O1

Molecular Weight

359.17

AlogP

6.17

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

22.0

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	335161-24-5
NORMAN SUSDAT
FDA SRS	TBJ0966F1O
PubChem	53393997
ChemSpider	24751884.0

Resources

Reference

CAS NUMBER

335161-24-5

NORMAN SUSDAT

FDA SRS

TBJ0966F1O

PubChem

53393997

ChemSpider

24751884.0

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

AM-2201

Structure

Physicochemical Descriptors

Cross References