EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10234273

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10234273


InChI Key	DMMSYVRRDYJQSI-UHFFFAOYSA-N
Smiles	C=CC(=O)OCCOCCOCCOCCOCCOCCOC(=O)C=C
InChI	InChI=1S/C18H30O9/c1-3-17(19)26-15-13-24-11-9-22-7-5-21-6-8-23-10-12-25-14-16-27-18(20)4-2/h3-4H,1-2,5-16H2

InChI Key

DMMSYVRRDYJQSI-UHFFFAOYSA-N

Smiles

C=CC(=O)OCCOCCOCCOCCOCCOCCOC(=O)C=C

InChI

InChI=1S/C18H30O9/c1-3-17(19)26-15-13-24-11-9-22-7-5-21-6-8-23-10-12-25-14-16-27-18(20)4-2/h3-4H,1-2,5-16H2

Property Name	Value
Molecular Formula	C18H30O9
Molecular Weight	390.19
AlogP	0.53
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	20.0
Polar Surface Area	98.75
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C18H30O9

Molecular Weight

390.19

AlogP

0.53

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

20.0

Polar Surface Area

98.75

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	85136-58-9
NORMAN SUSDAT
PubChem	11058231
ChemSpider	9233390.0

Resources

Reference

CAS NUMBER

85136-58-9

NORMAN SUSDAT

PubChem

11058231

ChemSpider

9233390.0

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-PENTAOXAHEPTADECANE-1,17-DIYL DIACRYLATE

Structure

Physicochemical Descriptors

Cross References