EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50182103

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50182103


InChI Key	PDEOEGJBHWWNIL-UHFFFAOYSA-N
Smiles	O(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC
InChI	InChI=1/C22H46O11/c1-23-3-5-25-7-9-27-11-13-29-15-17-31-19-21-33-22-20-32-18-16-30-14-12-28-10-8-26-6-4-24-2/h3-22H2,1-2H3

InChI Key

PDEOEGJBHWWNIL-UHFFFAOYSA-N

Smiles

O(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC

InChI

InChI=1/C22H46O11/c1-23-3-5-25-7-9-27-11-13-29-15-17-31-19-21-33-22-20-32-18-16-30-14-12-28-10-8-26-6-4-24-2/h3-22H2,1-2H3

Property Name	Value
Molecular Formula	C22H46O11
Molecular Weight	486.3
AlogP	0.43
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	30.0
Polar Surface Area	101.53
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C22H46O11

Molecular Weight

486.3

AlogP

0.43

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

30.0

Polar Surface Area

101.53

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	27762-70-5
NORMAN SUSDAT
PubChem	119713

Resources

Reference

CAS NUMBER

27762-70-5

NORMAN SUSDAT

PubChem

119713

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

2,5,8,11,14,17,20,23,26,29,32-UNDECAOXATRITRIACONTANE

Structure

Physicochemical Descriptors

Cross References