EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G541P2ICU5
EPA CompTox	DTXSID20867339

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G541P2ICU5

EPA CompTox

DTXSID20867339


InChI Key	FDKVIOKCJHJJNX-UHFFFAOYSA-N
Smiles	CCC(=O)/C=C/C1C(C)CC(=CC1C)C
InChI	InChI=1S/C14H22O/c1-5-13(15)6-7-14-11(3)8-10(2)9-12(14)4/h6-8,11-12,14H,5,9H2,1-4H3

InChI Key

FDKVIOKCJHJJNX-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C14H22O/c1-5-13(15)6-7-14-11(3)8-10(2)9-12(14)4/h6-8,11-12,14H,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	67801-30-3
NORMAN SUSDAT
FDA SRS	G541P2ICU5
PubChem	6437270
ChemSpider	4941840.0

Resources

Reference

CAS NUMBER

67801-30-3

NORMAN SUSDAT

FDA SRS

G541P2ICU5

PubChem

6437270

ChemSpider

4941840.0

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-PENTEN-3-ONE, 1-(2,4,6-TRIMETHYL-3-CYCLOHEXEN-1-YL)-

Structure

Physicochemical Descriptors

Cross References