EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9QL37EC4J7

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9QL37EC4J7


InChI Key	YFBRYDITTBYWAL-KTKRTIGZSA-N
Smiles	CCCCCCCCC=C/CCCCCCCC(=O)OCCOCCOCCOCCO
InChI	InChI=1S/C26H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)32-25-24-31-23-22-30-21-20-29-19-18-27/h9-10,27H,2-8,11-25H2,1H3/b10-9-

InChI Key

YFBRYDITTBYWAL-KTKRTIGZSA-N

Smiles

CCCCCCCCC=C/CCCCCCCC(=O)OCCOCCOCCOCCO

InChI

InChI=1S/C26H50O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(28)32-25-24-31-23-22-30-21-20-29-19-18-27/h9-10,27H,2-8,11-25H2,1H3/b10-9-

Property Name	Value
Molecular Formula	C26H50O6
Molecular Weight	458.36
AlogP	5.61
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	26.0
Polar Surface Area	74.22
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H50O6

Molecular Weight

458.36

AlogP

5.61

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

26.0

Polar Surface Area

74.22

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	10108-25-5
NORMAN SUSDAT
FDA SRS	9QL37EC4J7
PubChem	6437724
ChemSpider	4942252.0

Resources

Reference

CAS NUMBER

10108-25-5

NORMAN SUSDAT

FDA SRS

9QL37EC4J7

PubChem

6437724

ChemSpider

4942252.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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Structure

Physicochemical Descriptors

Cross References