EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1WT40UXP7H
EPA CompTox	DTXSID60861639

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1WT40UXP7H

EPA CompTox

DTXSID60861639


InChI Key	MVPDTCQYNRKWJA-UHFFFAOYSA-N
Smiles	O=C(C=CC1C(=C)CCC(C)C1(C)C)C
InChI	InChI=1/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11,13H,1,6-7H2,2-5H3

InChI Key

MVPDTCQYNRKWJA-UHFFFAOYSA-N

Smiles

O=C(C=CC1C(=C)CCC(C)C1(C)C)C

InChI

InChI=1/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11,13H,1,6-7H2,2-5H3

Property Name	Value
Molecular Formula	C14H22O
Molecular Weight	206.17
AlogP	3.76
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H22O

Molecular Weight

206.17

AlogP

3.76

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	79-68-5
NORMAN SUSDAT
FDA SRS	1WT40UXP7H
PubChem	56632788

Resources

Reference

CAS NUMBER

79-68-5

NORMAN SUSDAT

FDA SRS

1WT40UXP7H

PubChem

56632788

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-(2,2,3-TRIMETHYL-6-METHYLENECYCLOHEXYL)-3-BUTEN-2-ONE

Structure

Physicochemical Descriptors

Cross References