EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0052413

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0052413


InChI Key	KJJMTKOKFXURKM-UHFFFAOYSA-N
Smiles	CC1C=C(C)CC(C1C)C(C)=O
InChI	InChI=1S/C11H18O/c1-7-5-8(2)9(3)11(6-7)10(4)12/h5,8-9,11H,6H2,1-4H3

InChI Key

KJJMTKOKFXURKM-UHFFFAOYSA-N

Smiles

CC1C=C(C)CC(C1C)C(C)=O

InChI

InChI=1S/C11H18O/c1-7-5-8(2)9(3)11(6-7)10(4)12/h5,8-9,11H,6H2,1-4H3

Property Name	Value
Molecular Formula	C11H18O1
Molecular Weight	166.14
AlogP	2.81
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H18O1

Molecular Weight

166.14

AlogP

2.81

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	68480-14-8
NORMAN SUSDAT
PubChem	109417
ChemSpider	98372.0

Resources

Reference

CAS NUMBER

68480-14-8

NORMAN SUSDAT

PubChem

109417

ChemSpider

98372.0

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...

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Last update: Monday, 3 November 2025

1-(3,5,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References