EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID20993324

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID20993324


InChI Key	LNYMKQGFLVFMOI-MZBFGNMYSA-N
Smiles	CC(=O)OCC(=O)C1(CCC2C3CC(F)C4=CC(=O)C=CC4(C)C33OC3CC12C)OC(C)=O
InChI	InChI=1S/C25H29FO7/c1-13(27)31-12-20(30)24(32-14(2)28)8-6-16-17-10-19(26)18-9-15(29)5-7-22(18,3)25(17)21(33-25)11-23(16,24)4/h5,7,9,16-17,19,21H,6,8,10-12H2,1-4H3/t16-,17-,19-,21+,22-,23-,24-,25?/m0/s1

InChI Key

LNYMKQGFLVFMOI-MZBFGNMYSA-N

Smiles

CC(=O)OCC(=O)C1(CCC2C3CC(F)C4=CC(=O)C=CC4(C)C33OC3CC12C)OC(C)=O

InChI

InChI=1S/C25H29FO7/c1-13(27)31-12-20(30)24(32-14(2)28)8-6-16-17-10-19(26)18-9-15(29)5-7-22(18,3)25(17)21(33-25)11-23(16,24)4/h5,7,9,16-17,19,21H,6,8,10-12H2,1-4H3/t16-,17-,19-,21+,22-,23-,24-,25?/m0/s1

Property Name	Value
Molecular Formula	C25H29F1O7
Molecular Weight	460.19
AlogP	2.81
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	4.0
Polar Surface Area	99.27
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C25H29F1O7

Molecular Weight

460.19

AlogP

2.81

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

4.0

Polar Surface Area

99.27

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	72498-89-6
NORMAN SUSDAT
PubChem	20351105
ChemSpider	21168460.0

Resources

Reference

CAS NUMBER

72498-89-6

NORMAN SUSDAT

PubChem

20351105

ChemSpider

21168460.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

6-FLUORO-3,20-DIOXO-9,11-EPOXYPREGNA-1,4-DIENE-17,21-DIYL DIACETATE

Structure

Physicochemical Descriptors

Cross References