EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00234146

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00234146


InChI Key	FSUNBVHKEPRZEA-UHFFFAOYSA-N
Smiles	OCCOCCOCCOCCOCCOCCOCCOC(=O)CCCCCCCCC=C
InChI	InChI=1S/C25H48O9/c1-2-3-4-5-6-7-8-9-10-25(27)34-24-23-33-22-21-32-20-19-31-18-17-30-16-15-29-14-13-28-12-11-26/h2,26H,1,3-24H2

InChI Key

FSUNBVHKEPRZEA-UHFFFAOYSA-N

Smiles

OCCOCCOCCOCCOCCOCCOCCOC(=O)CCCCCCCCC=C

InChI

InChI=1S/C25H48O9/c1-2-3-4-5-6-7-8-9-10-25(27)34-24-23-33-22-21-32-20-19-31-18-17-30-16-15-29-14-13-28-12-11-26/h2,26H,1,3-24H2

Property Name	Value
Molecular Formula	C25H48O9
Molecular Weight	492.33
AlogP	2.93
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	29.0
Polar Surface Area	101.91
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C25H48O9

Molecular Weight

492.33

AlogP

2.93

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

29.0

Polar Surface Area

101.91

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	85068-51-5
NORMAN SUSDAT
PubChem	44153140
ChemSpider	21164570.0

Resources

Reference

CAS NUMBER

85068-51-5

NORMAN SUSDAT

PubChem

44153140

ChemSpider

21164570.0

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

20-HYDROXY-3,6,9,12,15,18-HEXAOXAICOS-1-YL UNDEC-10-ENOATE

Structure

Physicochemical Descriptors

Cross References