EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10894417

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10894417


InChI Key	TXQSSRQPVYENEB-UHFFFAOYSA-N
Smiles	CC(C)(COCCCO)COCCCO
InChI	InChI=1S/C11H24O4/c1-11(2,9-14-7-3-5-12)10-15-8-4-6-13/h12-13H,3-10H2,1-2H3

InChI Key

TXQSSRQPVYENEB-UHFFFAOYSA-N

Smiles

CC(C)(COCCCO)COCCCO

InChI

InChI=1S/C11H24O4/c1-11(2,9-14-7-3-5-12)10-15-8-4-6-13/h12-13H,3-10H2,1-2H3

Property Name	Value
Molecular Formula	C11H24O4
Molecular Weight	220.17
AlogP	0.81
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	58.92
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H24O4

Molecular Weight

220.17

AlogP

0.81

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

58.92

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	52479-58-0
NORMAN SUSDAT
PubChem	44144919
ChemSpider	57509816.0

Resources

Reference

CAS NUMBER

52479-58-0

NORMAN SUSDAT

PubChem

44144919

ChemSpider

57509816.0

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

POLY[OXY(METHYL-1,2-ETHANEDIYL)], .ALPHA.,.ALPHA.'-(2,2-DIMETHYL-1,3-PROPANEDIYL)BIS[.OMEGA.-HYDROXY-

Structure

Physicochemical Descriptors

Cross References