EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4PH8D3YJET
EPA CompTox	DTXSID80867698

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4PH8D3YJET

EPA CompTox

DTXSID80867698


InChI Key	KUZMAEUMYSXKOU-UHFFFAOYSA-N
Smiles	CCC(=O)CCC1C(=CCCC1(C)C)C.OCC#C
InChI	InChI=1S/C14H24O.C3H4O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4;1-2-3-4/h7,13H,5-6,8-10H2,1-4H3;1,4H,3H2

InChI Key

KUZMAEUMYSXKOU-UHFFFAOYSA-N

Smiles

CCC(=O)CCC1C(=CCCC1(C)C)C.OCC#C

InChI

InChI=1S/C14H24O.C3H4O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4;1-2-3-4/h7,13H,5-6,8-10H2,1-4H3;1,4H,3H2

Property Name	Value
Molecular Formula	C14H24O1
Molecular Weight	264.21
AlogP	3.74
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	37.3
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H24O1

Molecular Weight

264.21

AlogP

3.74

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

37.3

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	68480-17-1
NORMAN SUSDAT
FDA SRS	4PH8D3YJET
PubChem	109420
ChemSpider	98375.0

Resources

Reference

CAS NUMBER

68480-17-1

NORMAN SUSDAT

FDA SRS

4PH8D3YJET

PubChem

109420

ChemSpider

98375.0

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, 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

3-PENTANONE, 1-(2,6,6-TRIMETHYL-2-CYCLOHEXEN-1-YL)-

Structure

Physicochemical Descriptors

Cross References