EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FA517NS3N7
EPA CompTox	DTXSID30176343

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FA517NS3N7

EPA CompTox

DTXSID30176343


InChI Key	YVHXHNGGPURVOS-HAFRAUPKSA-N
Smiles	C[C@]12CC(O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC(=C)[C@]2(O)C(=O)CO
InChI	InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17?,19-,20-,21-,22-/m0/s1

InChI Key

YVHXHNGGPURVOS-HAFRAUPKSA-N

Smiles

C[C@]12CC(O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC(=C)[C@]2(O)C(=O)CO

InChI

InChI=1S/C22H27FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,15-17,24,26,28H,1,4-5,8,10-11H2,2-3H3/t15-,16-,17?,19-,20-,21-,22-/m0/s1

Property Name	Value
Molecular Formula	C22H27F1O5
Molecular Weight	390.18
AlogP	1.82
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	94.83
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H27F1O5

Molecular Weight

390.18

AlogP

1.82

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

94.83

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	2193-87-5
NORMAN SUSDAT
FDA SRS	FA517NS3N7
PubChem	92921
ChemSpider	83880.0

Resources

Reference

CAS NUMBER

2193-87-5

NORMAN SUSDAT

FDA SRS

FA517NS3N7

PubChem

92921

ChemSpider

83880.0

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

FLUPREDNIDENE

Structure

Physicochemical Descriptors

Cross References