EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90234276

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90234276


InChI Key	JBJPOMNMCVIYPK-UHFFFAOYSA-N
Smiles	OCCOCCOCCOCCOCCOCCOCCOC(=O)C=C
InChI	InChI=1S/C17H32O9/c1-2-17(19)26-16-15-25-14-13-24-12-11-23-10-9-22-8-7-21-6-5-20-4-3-18/h2,18H,1,3-16H2

InChI Key

JBJPOMNMCVIYPK-UHFFFAOYSA-N

Smiles

OCCOCCOCCOCCOCCOCCOCCOC(=O)C=C

InChI

InChI=1S/C17H32O9/c1-2-17(19)26-16-15-25-14-13-24-12-11-23-10-9-22-8-7-21-6-5-20-4-3-18/h2,18H,1,3-16H2

Property Name	Value
Molecular Formula	C17H32O9
Molecular Weight	380.2
AlogP	-0.19
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	21.0
Polar Surface Area	101.91
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C17H32O9

Molecular Weight

380.2

AlogP

-0.19

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

21.0

Polar Surface Area

101.91

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	85136-61-4
NORMAN SUSDAT
PubChem	11451824
ChemSpider	9626675.0

Resources

Reference

CAS NUMBER

85136-61-4

NORMAN SUSDAT

PubChem

11451824

ChemSpider

9626675.0

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-HEXAOXAICOSYL ACRYLATE

Structure

Physicochemical Descriptors

Cross References