EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80906096

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80906096


InChI Key	VEGNIXCUDMQGFZ-UHFFFAOYSA-N
Smiles	OC(COCC(OCC1OC1)COCC(O)COCC2OC2)COCC(OCC3OC3)COCC4OC4
InChI	InChI=1/C24H42O13/c25-17(2-29-7-20(33-14-24-16-37-24)8-31-10-22-12-35-22)1-27-5-19(32-13-23-15-36-23)6-28-3-18(26)4-30-9-21-11-34-21/h17-26H,1-16H2

InChI Key

VEGNIXCUDMQGFZ-UHFFFAOYSA-N

Smiles

OC(COCC(OCC1OC1)COCC(O)COCC2OC2)COCC(OCC3OC3)COCC4OC4

InChI

InChI=1/C24H42O13/c25-17(2-29-7-20(33-14-24-16-37-24)8-31-10-22-12-35-22)1-27-5-19(32-13-23-15-36-23)6-28-3-18(26)4-30-9-21-11-34-21/h17-26H,1-16H2

Property Name	Value
Molecular Formula	C24H42O13
Molecular Weight	538.26
AlogP	-1.84
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	26.0
Polar Surface Area	155.19
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C24H42O13

Molecular Weight

538.26

AlogP

-1.84

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

26.0

Polar Surface Area

155.19

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	101377-34-8
NORMAN SUSDAT
PubChem	113595

Resources

Reference

CAS NUMBER

101377-34-8

NORMAN SUSDAT

PubChem

113595

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

1,19-BIS(OXIRANYL)-8,16-BIS(OXIRANYLMETHOXY)-2,6,10,14,18-PENTAOXANONADECANE-4,12-DIOL

Structure

Physicochemical Descriptors

Cross References