EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A27U1GP15P
EPA CompTox	DTXSID6052039

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A27U1GP15P

EPA CompTox

DTXSID6052039


InChI Key	YLNYLLVKHRZLGO-UHFFFAOYSA-N
Smiles	CCOC(=C)C1C(C)(C)CC(=O)CC1(C)C
InChI	InChI=1S/C14H24O2/c1-7-16-10(2)12-13(3,4)8-11(15)9-14(12,5)6/h12H,2,7-9H2,1,3-6H3

InChI Key

YLNYLLVKHRZLGO-UHFFFAOYSA-N

Smiles

CCOC(=C)C1C(C)(C)CC(=O)CC1(C)C

InChI

InChI=1S/C14H24O2/c1-7-16-10(2)12-13(3,4)8-11(15)9-14(12,5)6/h12H,2,7-9H2,1,3-6H3

Property Name	Value
Molecular Formula	C14H24O2
Molecular Weight	224.18
AlogP	3.57
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H24O2

Molecular Weight

224.18

AlogP

3.57

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	36306-87-3
NORMAN SUSDAT
FDA SRS	A27U1GP15P
PubChem	118292
ChemSpider	105721.0

Resources

Reference

CAS NUMBER

36306-87-3

NORMAN SUSDAT

FDA SRS

A27U1GP15P

PubChem

118292

ChemSpider

105721.0

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, 3 November 2025

4-(1-ETHOXYETHENYL)-3,3,5,5-TETRAMETHYLCYCLOHEXANONE

Structure

Physicochemical Descriptors

Cross References