EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	K4U2KCO2OU
EPA CompTox	DTXSID90208876

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

K4U2KCO2OU

EPA CompTox

DTXSID90208876


InChI Key	IUIYEHXOIMMQJY-NGXOUOCZSA-N
Smiles	O=C1C=CC2(C(=C1)C(F)CC3C4CC5OC(OC5(C(=O)C(OC)OC)C4(C)CC(O)C32F)(C)C)C
InChI	InChI=1/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3

InChI Key

IUIYEHXOIMMQJY-NGXOUOCZSA-N

Smiles

O=C1C=CC2(C(=C1)C(F)CC3C4CC5OC(OC5(C(=O)C(OC)OC)C4(C)CC(O)C32F)(C)C)C

InChI

InChI=1/C26H34F2O7/c1-22(2)34-19-11-14-15-10-17(27)16-9-13(29)7-8-23(16,3)25(15,28)18(30)12-24(14,4)26(19,35-22)20(31)21(32-5)33-6/h7-9,14-15,17-19,21,30H,10-12H2,1-6H3

Property Name	Value
Molecular Formula	C26H34F2O7
Molecular Weight	496.23
AlogP	2.99
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	91.29
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C26H34F2O7

Molecular Weight

496.23

AlogP

2.99

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

91.29

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	60135-22-0
NORMAN SUSDAT
FDA SRS	K4U2KCO2OU
PubChem	20055353

Resources

Reference

CAS NUMBER

60135-22-0

NORMAN SUSDAT

FDA SRS

K4U2KCO2OU

PubChem

20055353

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

FLUMOXONIDE

Structure

Physicochemical Descriptors

Cross References