EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	68LRV63XNE
EPA CompTox	DTXSID60863294

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

68LRV63XNE

EPA CompTox

DTXSID60863294


InChI Key	NSZFBGIRFCHKOE-LFZVSNMSSA-N
Smiles	O=C1C=CC2(C(=C1)CCC3C4CC5OC(OC5(C(=O)CO)C4(C)CC(O)C32F)(CC)CC)C
InChI	InChI=1/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3

InChI Key

NSZFBGIRFCHKOE-LFZVSNMSSA-N

Smiles

O=C1C=CC2(C(=C1)CCC3C4CC5OC(OC5(C(=O)CO)C4(C)CC(O)C32F)(CC)CC)C

InChI

InChI=1/C26H35FO6/c1-5-24(6-2)32-21-12-18-17-8-7-15-11-16(29)9-10-22(15,3)25(17,27)19(30)13-23(18,4)26(21,33-24)20(31)14-28/h9-11,17-19,21,28,30H,5-8,12-14H2,1-4H3

Property Name	Value
Molecular Formula	C26H35FO6
Molecular Weight	462.24
AlogP	3.2
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	93.06
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H35FO6

Molecular Weight

462.24

AlogP

3.2

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

93.06

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	3924-70-7
NORMAN SUSDAT
FDA SRS	68LRV63XNE
PubChem	10389615

Resources

Reference

CAS NUMBER

3924-70-7

NORMAN SUSDAT

FDA SRS

68LRV63XNE

PubChem

10389615

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

AMCINAFAL

Structure

Physicochemical Descriptors

Cross References