EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60212425

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60212425


InChI Key	BGKYXKRAQUSQCT-UHFFFAOYSA-N
Smiles	COCCOCCOCCOCCOCCOC(C)C
InChI	InChI=1S/C14H30O6/c1-14(2)20-13-12-19-11-10-18-9-8-17-7-6-16-5-4-15-3/h14H,4-13H2,1-3H3

InChI Key

BGKYXKRAQUSQCT-UHFFFAOYSA-N

Smiles

COCCOCCOCCOCCOCCOC(C)C

InChI

InChI=1S/C14H30O6/c1-14(2)20-13-12-19-11-10-18-9-8-17-7-6-16-5-4-15-3/h14H,4-13H2,1-3H3

Property Name	Value
Molecular Formula	C14H30O6
Molecular Weight	294.2
AlogP	1.12
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	16.0
Polar Surface Area	55.38
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H30O6

Molecular Weight

294.2

AlogP

1.12

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

16.0

Polar Surface Area

55.38

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	63095-29-4
NORMAN SUSDAT
PubChem	6454511
ChemSpider	4956825.0

Resources

Reference

CAS NUMBER

63095-29-4

NORMAN SUSDAT

PubChem

6454511

ChemSpider

4956825.0

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

18-METHYL-2,5,8,11,14,17-HEXAOXANONADECANE

Structure

Physicochemical Descriptors

Cross References