EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	358S7VUE5N
EPA CompTox	DTXSID7046122

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

358S7VUE5N

EPA CompTox

DTXSID7046122


InChI Key	WWSWYXNVCBLWNZ-QIZQQNKQSA-N
Smiles	C1C(C(C(C1O)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O
InChI	InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1

InChI Key

WWSWYXNVCBLWNZ-QIZQQNKQSA-N

Smiles

C1C(C(C(C1O)C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)CC=CCCCC(=O)O)O

InChI

InChI=1S/C23H29F3O6/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31)/b3-1-,11-10+/t16-,18-,19-,20+,21-/m1/s1

Property Name	Value
Molecular Formula	C23H29F3O6
Molecular Weight	458.19
AlogP	3.56
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	107.22
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C23H29F3O6

Molecular Weight

458.19

AlogP

3.56

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

107.22

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	40666-16-8
NORMAN SUSDAT
FDA SRS	358S7VUE5N
PubChem	5311100
ChemSpider	10637922.0

Resources

Reference

CAS NUMBER

40666-16-8

NORMAN SUSDAT

FDA SRS

358S7VUE5N

PubChem

5311100

ChemSpider

10637922.0

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

FLUPROSTENOL

Structure

Physicochemical Descriptors

Cross References