EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X60881643X
EPA CompTox	DTXSID6046210

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X60881643X

EPA CompTox

DTXSID6046210


InChI Key	JKQQZJHNUVDHKP-FQJIPJFPSA-N
Smiles	CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)C
InChI	InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1

InChI Key

JKQQZJHNUVDHKP-FQJIPJFPSA-N

Smiles

CC(=O)O[C@@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)C

InChI

InChI=1S/C23H31FO5/c1-13(25)22(29-14(2)26)10-8-17-18-6-5-15-11-16(27)7-9-20(15,3)23(18,24)19(28)12-21(17,22)4/h11,17-19,28H,5-10,12H2,1-4H3/t17-,18-,19-,20-,21-,22-,23-/m0/s1

Property Name	Value
Molecular Formula	C23H31F1O5
Molecular Weight	406.22
AlogP	3.47
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	80.67
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H31F1O5

Molecular Weight

406.22

AlogP

3.47

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

80.67

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	2529-45-5
NORMAN SUSDAT
FDA SRS	X60881643X
PubChem	10476437
ChemSpider	3055327.0

Resources

Reference

CAS NUMBER

2529-45-5

NORMAN SUSDAT

FDA SRS

X60881643X

PubChem

10476437

ChemSpider

3055327.0

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

FLUROGESTONE ACETATE

Structure

Physicochemical Descriptors

Cross References