EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8XYJ5IP4XZ

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8XYJ5IP4XZ


InChI Key	KRQMPRFXIVBULR-UHFFFAOYSA-N
Smiles	CCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCC
InChI	InChI=1S/C25H48O4/c1-4-6-8-10-12-14-16-18-20-24(26)28-22-23(3)29-25(27)21-19-17-15-13-11-9-7-5-2/h23H,4-22H2,1-3H3

InChI Key

KRQMPRFXIVBULR-UHFFFAOYSA-N

Smiles

CCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCCCC

InChI

InChI=1S/C25H48O4/c1-4-6-8-10-12-14-16-18-20-24(26)28-22-23(3)29-25(27)21-19-17-15-13-11-9-7-5-2/h23H,4-22H2,1-3H3

Property Name	Value
Molecular Formula	C25H48O4
Molecular Weight	412.36
AlogP	7.52
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	21.0
Polar Surface Area	52.6
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C25H48O4

Molecular Weight

412.36

AlogP

7.52

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

21.0

Polar Surface Area

52.6

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	68227-47-4
NORMAN SUSDAT
FDA SRS	8XYJ5IP4XZ
PubChem	109827
ChemSpider	98673.0

Resources

Reference

CAS NUMBER

68227-47-4

NORMAN SUSDAT

FDA SRS

8XYJ5IP4XZ

PubChem

109827

ChemSpider

98673.0

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

PROPYLENE GLYCOL DIUNDECANOATE

Structure

Physicochemical Descriptors

Cross References