EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8YAQ9Z24RB
EPA CompTox	DTXSID30167670

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8YAQ9Z24RB

EPA CompTox

DTXSID30167670


InChI Key	YKXAYRBNHIHDSI-UHFFFAOYSA-N
Smiles	CCCCCC#CC(OCC)OCC
InChI	InChI=1S/C12H22O2/c1-4-7-8-9-10-11-12(13-5-2)14-6-3/h12H,4-9H2,1-3H3

InChI Key

YKXAYRBNHIHDSI-UHFFFAOYSA-N

Smiles

CCCCCC#CC(OCC)OCC

InChI

InChI=1S/C12H22O2/c1-4-7-8-9-10-11-12(13-5-2)14-6-3/h12H,4-9H2,1-3H3

Property Name	Value
Molecular Formula	C12H22O2
Molecular Weight	198.16
AlogP	2.97
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	18.46
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H22O2

Molecular Weight

198.16

AlogP

2.97

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

18.46

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	16387-55-6
NORMAN SUSDAT
FDA SRS	8YAQ9Z24RB
PubChem	85389
ChemSpider	77012.0

Resources

Reference

CAS NUMBER

16387-55-6

NORMAN SUSDAT

FDA SRS

8YAQ9Z24RB

PubChem

85389

ChemSpider

77012.0

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-DIETHOXYOCT-2-YNE

Structure

Physicochemical Descriptors

Cross References