EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ED8J5T817W
EPA CompTox	DTXSID7074826

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ED8J5T817W

EPA CompTox

DTXSID7074826


InChI Key	HRQQEXIVBZHHOQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCO
InChI	InChI=1S/C25H44O6/c1-2-3-4-5-6-7-8-11-24-12-9-10-13-25(24)31-23-22-30-21-20-29-19-18-28-17-16-27-15-14-26/h9-10,12-13,26H,2-8,11,14-23H2,1H3

InChI Key

HRQQEXIVBZHHOQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCc1ccccc1OCCOCCOCCOCCOCCO

InChI

InChI=1S/C25H44O6/c1-2-3-4-5-6-7-8-11-24-12-9-10-13-25(24)31-23-22-30-21-20-29-19-18-28-17-16-27-15-14-26/h9-10,12-13,26H,2-8,11,14-23H2,1H3

Property Name	Value
Molecular Formula	C25H44O6
Molecular Weight	440.31
AlogP	4.42
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	23.0
Polar Surface Area	66.38
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H44O6

Molecular Weight

440.31

AlogP

4.42

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

23.0

Polar Surface Area

66.38

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	26027-38-3
NORMAN SUSDAT
FDA SRS	ED8J5T817W
PubChem	168503
ChemSpider	147395.0

Resources

Reference

CAS NUMBER

26027-38-3

NORMAN SUSDAT

FDA SRS

ED8J5T817W

PubChem

168503

ChemSpider

147395.0

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-TETRAOXATETRADECAN-1-OL, 14-(NONYLPHENOXY)-

Structure

Physicochemical Descriptors

Cross References