EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J922111J7P
EPA CompTox	DTXSID30867946

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J922111J7P

EPA CompTox

DTXSID30867946


InChI Key	OYGDOCFZQVGFIP-UHFFFAOYSA-N
Smiles	OC(CCCN1CCc2n(c3ccc(F)cc3)c4ccc(F)cc4c2C1)c5ccc(F)cc5
InChI	InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2

InChI Key

OYGDOCFZQVGFIP-UHFFFAOYSA-N

Smiles

OC(CCCN1CCc2n(c3ccc(F)cc3)c4ccc(F)cc4c2C1)c5ccc(F)cc5

InChI

InChI=1S/C27H25F3N2O/c28-19-5-3-18(4-6-19)27(33)2-1-14-31-15-13-26-24(17-31)23-16-21(30)9-12-25(23)32(26)22-10-7-20(29)8-11-22/h3-12,16,27,33H,1-2,13-15,17H2

Property Name	Value
Molecular Formula	C27H25F3N2O1
Molecular Weight	450.19
AlogP	5.92
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	28.4
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C27H25F3N2O1

Molecular Weight

450.19

AlogP

5.92

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

28.4

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	70801-02-4
NORMAN SUSDAT
FDA SRS	J922111J7P

Resources

Reference

CAS NUMBER

70801-02-4

NORMAN SUSDAT

FDA SRS

J922111J7P

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

FLUTROLINE

Structure

Physicochemical Descriptors

Cross References