EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DGW88559XL
EPA CompTox	DTXSID60179685

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DGW88559XL

EPA CompTox

DTXSID60179685


InChI Key	HNLXNOZHXNSSPN-UHFFFAOYSA-N
Smiles	CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1
InChI	InChI=1S/C28H50O8/c1-27(2,3)24-28(4,5)25-6-8-26(9-7-25)36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29/h6-9,29H,10-24H2,1-5H3

InChI Key

HNLXNOZHXNSSPN-UHFFFAOYSA-N

Smiles

CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCOCCOCCO)cc1

InChI

InChI=1S/C28H50O8/c1-27(2,3)24-28(4,5)25-6-8-26(9-7-25)36-23-22-35-21-20-34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29/h6-9,29H,10-24H2,1-5H3

Property Name	Value
Molecular Formula	C28H50O8
Molecular Weight	514.35
AlogP	3.87
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	23.0
Polar Surface Area	84.84
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C28H50O8

Molecular Weight

514.35

AlogP

3.87

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

23.0

Polar Surface Area

84.84

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	2497-59-8
NORMAN SUSDAT
FDA SRS	DGW88559XL
PubChem	75622
ChemSpider	68144.0

Resources

Reference

CAS NUMBER

2497-59-8

NORMAN SUSDAT

FDA SRS

DGW88559XL

PubChem

75622

ChemSpider

68144.0

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-(4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY)-3,6,9,12,15,18-HEXAOXAICOSAN-1-OL

Structure

Physicochemical Descriptors

Cross References