EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SJM4YU6M9U
EPA CompTox	DTXSID30233662

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SJM4YU6M9U

EPA CompTox

DTXSID30233662


InChI Key	GRXUBRIOJWCPQL-UHFFFAOYSA-N
Smiles	CCCCCCCCC#CC(OCC)OCC
InChI	InChI=1S/C15H28O2/c1-4-7-8-9-10-11-12-13-14-15(16-5-2)17-6-3/h15H,4-12H2,1-3H3

InChI Key

GRXUBRIOJWCPQL-UHFFFAOYSA-N

Smiles

CCCCCCCCC#CC(OCC)OCC

InChI

InChI=1S/C15H28O2/c1-4-7-8-9-10-11-12-13-14-15(16-5-2)17-6-3/h15H,4-12H2,1-3H3

Property Name	Value
Molecular Formula	C15H28O2
Molecular Weight	240.21
AlogP	4.14
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	18.46
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H28O2

Molecular Weight

240.21

AlogP

4.14

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

18.46

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	84681-84-5
NORMAN SUSDAT
FDA SRS	SJM4YU6M9U
PubChem	3020026
ChemSpider	2287043.0

Resources

Reference

CAS NUMBER

84681-84-5

NORMAN SUSDAT

FDA SRS

SJM4YU6M9U

PubChem

3020026

ChemSpider

2287043.0

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

1,1-DIETHOXYUNDEC-2-YNE

Structure

Physicochemical Descriptors

Cross References