EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40201872

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40201872


InChI Key	JUVLNFFZRNEVSY-UHFFFAOYSA-N
Smiles	COCCOCCOCCOCCOC(C)(C)C
InChI	InChI=1S/C13H28O5/c1-13(2,3)18-12-11-17-10-9-16-8-7-15-6-5-14-4/h5-12H2,1-4H3

InChI Key

JUVLNFFZRNEVSY-UHFFFAOYSA-N

Smiles

COCCOCCOCCOCCOC(C)(C)C

InChI

InChI=1S/C13H28O5/c1-13(2,3)18-12-11-17-10-9-16-8-7-15-6-5-14-4/h5-12H2,1-4H3

Property Name	Value
Molecular Formula	C13H28O5
Molecular Weight	264.19
AlogP	1.5
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	12.0
Polar Surface Area	46.15
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H28O5

Molecular Weight

264.19

AlogP

1.5

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

12.0

Polar Surface Area

46.15

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	53627-29-5
NORMAN SUSDAT
PubChem	104553
ChemSpider	94389.0

Resources

Reference

CAS NUMBER

53627-29-5

NORMAN SUSDAT

PubChem

104553

ChemSpider

94389.0

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, 23^rd March 2026

15,15-DIMETHYL-2,5,8,11,14-PENTAOXAHEXADECANE

Structure

Physicochemical Descriptors

Cross References