EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20210280

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20210280


InChI Key	IFHCVUJSBCYBGF-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCC
InChI	InChI=1S/C25H48O6/c1-3-5-7-9-11-13-15-17-23(28)30-21-25(19-26,20-27)22-31-24(29)18-16-14-12-10-8-6-4-2/h26-27H,3-22H2,1-2H3

InChI Key

IFHCVUJSBCYBGF-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCC

InChI

InChI=1S/C25H48O6/c1-3-5-7-9-11-13-15-17-23(28)30-21-25(19-26,20-27)22-31-24(29)18-16-14-12-10-8-6-4-2/h26-27H,3-22H2,1-2H3

Property Name	Value
Molecular Formula	C25H48O6
Molecular Weight	444.35
AlogP	5.33
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	22.0
Polar Surface Area	93.06
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H48O6

Molecular Weight

444.35

AlogP

5.33

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

22.0

Polar Surface Area

93.06

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	61361-83-9
NORMAN SUSDAT
PubChem	6454170
ChemSpider	4956506.0

Resources

Reference

CAS NUMBER

61361-83-9

NORMAN SUSDAT

PubChem

6454170

ChemSpider

4956506.0

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

2,2-BIS(HYDROXYMETHYL)-1,3-PROPANEDIYL DIDECANOATE

Structure

Physicochemical Descriptors

Cross References