EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IVC0R5EYXU
EPA CompTox	DTXSID8047422

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IVC0R5EYXU

EPA CompTox

DTXSID8047422


InChI Key	DZSVIVLGBJKQAP-UHFFFAOYSA-N
Smiles	CCC(=O)C1CC(CC=C1C)C(C)C
InChI	InChI=1S/C13H22O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h6,9,11-12H,5,7-8H2,1-4H3

InChI Key

DZSVIVLGBJKQAP-UHFFFAOYSA-N

Smiles

CCC(=O)C1CC(CC=C1C)C(C)C

InChI

InChI=1S/C13H22O/c1-5-13(14)12-8-11(9(2)3)7-6-10(12)4/h6,9,11-12H,5,7-8H2,1-4H3

Property Name	Value
Molecular Formula	C13H22O1
Molecular Weight	194.17
AlogP	3.59
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H22O1

Molecular Weight

194.17

AlogP

3.59

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	31375-17-4
NORMAN SUSDAT
FDA SRS	IVC0R5EYXU
PubChem	35785
ChemSpider	32917.0

Resources

Reference

CAS NUMBER

31375-17-4

NORMAN SUSDAT

FDA SRS

IVC0R5EYXU

PubChem

35785

ChemSpider

32917.0

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-(5-ISOPROPYL-2-METHYL-CYCLOHEX-2-ENYL)-PROPAN-1-ONE

Structure

Physicochemical Descriptors

Cross References