EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70181118

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70181118


InChI Key	MNABXJPXVCQXEO-XWVZOOPGSA-N
Smiles	CCCCCCCCCCCCCCCCCC(=O)OC1COC2C(O)COC12
InChI	InChI=1S/C24H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)29-21-19-28-23-20(25)18-27-24(21)23/h20-21,23-25H,2-19H2,1H3/t20-,21+,23-,24+/m1/s1

InChI Key

MNABXJPXVCQXEO-XWVZOOPGSA-N

Smiles

CCCCCCCCCCCCCCCCCC(=O)OC1COC2C(O)COC12

InChI

InChI=1S/C24H44O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(26)29-21-19-28-23-20(25)18-27-24(21)23/h20-21,23-25H,2-19H2,1H3/t20-,21+,23-,24+/m1/s1

Property Name	Value
Molecular Formula	C24H44O5
Molecular Weight	412.32
AlogP	5.32
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	64.99
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H44O5

Molecular Weight

412.32

AlogP

5.32

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

64.99

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	26545-77-7
NORMAN SUSDAT
PubChem	56841958
ChemSpider	21173106.0

Resources

Reference

CAS NUMBER

26545-77-7

NORMAN SUSDAT

PubChem

56841958

ChemSpider

21173106.0

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

1,4:3,6-DIANHYDRO-D-GLUCITOL MONOSTEARATE

Structure

Physicochemical Descriptors

Cross References