EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00234328

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00234328


InChI Key	BTRLAZJVXPCFPY-UHFFFAOYSA-N
Smiles	OCCC1(CCO)CCCC(CCO)(CCO)C1=O
InChI	InChI=1S/C14H26O5/c15-8-4-13(5-9-16)2-1-3-14(6-10-17,7-11-18)12(13)19/h15-18H,1-11H2

InChI Key

BTRLAZJVXPCFPY-UHFFFAOYSA-N

Smiles

OCCC1(CCO)CCCC(CCO)(CCO)C1=O

InChI

InChI=1S/C14H26O5/c15-8-4-13(5-9-16)2-1-3-14(6-10-17,7-11-18)12(13)19/h15-18H,1-11H2

Property Name	Value
Molecular Formula	C14H26O5
Molecular Weight	274.18
AlogP	0.24
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	97.99
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H26O5

Molecular Weight

274.18

AlogP

0.24

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

97.99

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	85168-95-2
NORMAN SUSDAT
PubChem	3020473
ChemSpider	2287357.0

Resources

Reference

CAS NUMBER

85168-95-2

NORMAN SUSDAT

PubChem

3020473

ChemSpider

2287357.0

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

2,2,6,6-TETRAKIS(2-HYDROXYETHYL)CYCLOHEXAN-1-ONE

Structure

Physicochemical Descriptors

Cross References