EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1GPL60IRCI
EPA CompTox	DTXSID70232952

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1GPL60IRCI

EPA CompTox

DTXSID70232952


InChI Key	CYCXZGUVPDRYLG-FQEVSTJZSA-N
Smiles	CC(C)NC[C@H](O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1
InChI	InChI=1S/C22H30FNO4/c1-17(2)24-15-20(25)16-28-22-9-7-21(8-10-22)27-14-13-26-12-11-18-3-5-19(23)6-4-18/h3-10,17,20,24-25H,11-16H2,1-2H3/t20-/m0/s1

InChI Key

CYCXZGUVPDRYLG-FQEVSTJZSA-N

Smiles

CC(C)NC[C@H](O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1

InChI

InChI=1S/C22H30FNO4/c1-17(2)24-15-20(25)16-28-22-9-7-21(8-10-22)27-14-13-26-12-11-18-3-5-19(23)6-4-18/h3-10,17,20,24-25H,11-16H2,1-2H3/t20-/m0/s1

Property Name	Value
Molecular Formula	C22H30F1N1O4
Molecular Weight	391.22
AlogP	3.2
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	59.95
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H30F1N1O4

Molecular Weight

391.22

AlogP

3.2

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

59.95

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	84057-96-5
NORMAN SUSDAT
FDA SRS	1GPL60IRCI

Resources

Reference

CAS NUMBER

84057-96-5

NORMAN SUSDAT

FDA SRS

1GPL60IRCI

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

FLUSOXOLOL

Structure

Physicochemical Descriptors

Cross References