EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TJ327E1R1V

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TJ327E1R1V


InChI Key	WQBPSJIAFZCNBR-UHFFFAOYSA-N
Smiles	CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCO)cc1
InChI	InChI=1S/C24H42O6/c1-23(2,3)20-24(4,5)21-6-8-22(9-7-21)30-19-18-29-17-16-28-15-14-27-13-12-26-11-10-25/h6-9,25H,10-20H2,1-5H3

InChI Key

WQBPSJIAFZCNBR-UHFFFAOYSA-N

Smiles

CC(C)(C)CC(C)(C)c1ccc(OCCOCCOCCOCCOCCO)cc1

InChI

InChI=1S/C24H42O6/c1-23(2,3)20-24(4,5)21-6-8-22(9-7-21)30-19-18-29-17-16-28-15-14-27-13-12-26-11-10-25/h6-9,25H,10-20H2,1-5H3

Property Name	Value
Molecular Formula	C24H42O6
Molecular Weight	426.3
AlogP	3.84
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	66.38
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C24H42O6

Molecular Weight

426.3

AlogP

3.84

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

66.38

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	2315-64-2
NORMAN SUSDAT
FDA SRS	TJ327E1R1V

Resources

Reference

CAS NUMBER

2315-64-2

NORMAN SUSDAT

FDA SRS

TJ327E1R1V

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

OCTOXYNOL-5

Structure

Physicochemical Descriptors

Cross References