EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V0Z60YM36T
EPA CompTox	DTXSID90867341

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V0Z60YM36T

EPA CompTox

DTXSID90867341


InChI Key	BDPMZGRDZVBAGE-UHFFFAOYSA-N
Smiles	CCC(=O)/C=C/C1CC(=CC(C)C1C)C
InChI	InChI=1S/C14H22O/c1-5-14(15)7-6-13-9-10(2)8-11(3)12(13)4/h6-8,11-13H,5,9H2,1-4H3

InChI Key

BDPMZGRDZVBAGE-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C14H22O/c1-5-14(15)7-6-13-9-10(2)8-11(3)12(13)4/h6-8,11-13H,5,9H2,1-4H3

Property Name	Value
Molecular Formula	C14H22O1
Molecular Weight	206.17
AlogP	3.76
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H22O1

Molecular Weight

206.17

AlogP

3.76

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	67801-32-5
NORMAN SUSDAT
FDA SRS	V0Z60YM36T
PubChem	6437272
ChemSpider	4941842.0

Resources

Reference

CAS NUMBER

67801-32-5

NORMAN SUSDAT

FDA SRS

V0Z60YM36T

PubChem

6437272

ChemSpider

4941842.0

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

Structure

Physicochemical Descriptors

Cross References