EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30177330

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30177330


InChI Key	MBGINZGOPMLHQN-UHFFFAOYSA-N
Smiles	CC(=O)OCCOCCOCCOCCOCCOC(=O)C
InChI	InChI=1S/C14H26O8/c1-13(15)21-11-9-19-7-5-17-3-4-18-6-8-20-10-12-22-14(2)16/h3-12H2,1-2H3

InChI Key

MBGINZGOPMLHQN-UHFFFAOYSA-N

Smiles

CC(=O)OCCOCCOCCOCCOCCOC(=O)C

InChI

InChI=1S/C14H26O8/c1-13(15)21-11-9-19-7-5-17-3-4-18-6-8-20-10-12-22-14(2)16/h3-12H2,1-2H3

Property Name	Value
Molecular Formula	C14H26O8
Molecular Weight	322.16
AlogP	0.18
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	15.0
Polar Surface Area	89.52
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H26O8

Molecular Weight

322.16

AlogP

0.18

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

15.0

Polar Surface Area

89.52

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	22790-13-2
NORMAN SUSDAT
PubChem	89835
ChemSpider	81088.0

Resources

Reference

CAS NUMBER

22790-13-2

NORMAN SUSDAT

PubChem

89835

ChemSpider

81088.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3,6,9,12-TETRAOXATETRADECANE-1,14-DIYL DIACETATE

Structure

Physicochemical Descriptors

Cross References