EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WZQ89PF63F
EPA CompTox	DTXSID0070314

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WZQ89PF63F

EPA CompTox

DTXSID0070314


InChI Key	NMUOIBRAVXKEQL-UHFFFAOYSA-N
Smiles	COC(CCCCCCCCC=C)OC
InChI	InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-12-13(14-2)15-3/h4,13H,1,5-12H2,2-3H3

InChI Key

NMUOIBRAVXKEQL-UHFFFAOYSA-N

Smiles

COC(CCCCCCCCC=C)OC

InChI

InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-12-13(14-2)15-3/h4,13H,1,5-12H2,2-3H3

Property Name	Value
Molecular Formula	C13H26O2
Molecular Weight	214.19
AlogP	3.91
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	18.46
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H26O2

Molecular Weight

214.19

AlogP

3.91

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

18.46

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	65405-66-5
NORMAN SUSDAT
FDA SRS	WZQ89PF63F
PubChem	103375
ChemSpider	93342.0

Resources

Reference

CAS NUMBER

65405-66-5

NORMAN SUSDAT

FDA SRS

WZQ89PF63F

PubChem

103375

ChemSpider

93342.0

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

1-UNDECENE, 11,11-DIMETHOXY-

Structure

Physicochemical Descriptors

Cross References