EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70215780

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70215780


InChI Key	GNZROVOUESKWSK-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCO
InChI	InChI=1S/C29H52O8/c1-27(2)9-5-3-4-6-10-28-11-7-8-12-29(28)37-26-25-36-24-23-35-22-21-34-20-19-33-18-17-32-16-15-31-14-13-30/h7-8,11-12,27,30H,3-6,9-10,13-26H2,1-2H3

InChI Key

GNZROVOUESKWSK-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C29H52O8/c1-27(2)9-5-3-4-6-10-28-11-7-8-12-29(28)37-26-25-36-24-23-35-22-21-34-20-19-33-18-17-32-16-15-31-14-13-30/h7-8,11-12,27,30H,3-6,9-10,13-26H2,1-2H3

Property Name	Value
Molecular Formula	C29H52O8
Molecular Weight	528.37
AlogP	4.31
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	28.0
Polar Surface Area	84.84
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C29H52O8

Molecular Weight

528.37

AlogP

4.31

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

28.0

Polar Surface Area

84.84

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	65455-69-8
NORMAN SUSDAT
PubChem	6455144
ChemSpider	4957419.0

Resources

Reference

CAS NUMBER

65455-69-8

NORMAN SUSDAT

PubChem

6455144

ChemSpider

4957419.0

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-(ISONONYLPHENOXY)-3,6,9,12,15,18-HEXAOXAICOSAN-1-OL

Structure

Physicochemical Descriptors

Cross References