EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60234147

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60234147


InChI Key	IFTBBSBRIXUVBU-UHFFFAOYSA-N
Smiles	C=CCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOC(=O)CCCCCCCCC=C
InChI	InChI=1S/C36H66O10/c1-3-5-7-9-11-13-15-17-19-35(37)45-33-31-43-29-27-41-25-23-39-21-22-40-24-26-42-28-30-44-32-34-46-36(38)20-18-16-14-12-10-8-6-4-2/h3-4H,1-2,5-34H2

InChI Key

IFTBBSBRIXUVBU-UHFFFAOYSA-N

Smiles

C=CCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOC(=O)CCCCCCCCC=C

InChI

InChI=1S/C36H66O10/c1-3-5-7-9-11-13-15-17-19-35(37)45-33-31-43-29-27-41-25-23-39-21-22-40-24-26-42-28-30-44-32-34-46-36(38)20-18-16-14-12-10-8-6-4-2/h3-4H,1-2,5-34H2

Property Name	Value
Molecular Formula	C36H66O10
Molecular Weight	658.47
AlogP	6.79
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	39.0
Polar Surface Area	107.98
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C36H66O10

Molecular Weight

658.47

AlogP

6.79

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

39.0

Polar Surface Area

107.98

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	85068-52-6
NORMAN SUSDAT
PubChem	44148264
ChemSpider	21164571.0

Resources

Reference

CAS NUMBER

85068-52-6

NORMAN SUSDAT

PubChem

44148264

ChemSpider

21164571.0

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

3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIYL DI(UNDEC-10-ENOATE)

Structure

Physicochemical Descriptors

Cross References