EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4X6Y5K9L6U
EPA CompTox	DTXSID1072842

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4X6Y5K9L6U

EPA CompTox

DTXSID1072842


InChI Key	HEMHFUODSZBALC-UHFFFAOYSA-N
Smiles	CCCCC(=O)C1=C(C)CCCC1(C)C
InChI	InChI=1S/C14H24O/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4/h5-10H2,1-4H3

InChI Key

HEMHFUODSZBALC-UHFFFAOYSA-N

Smiles

CCCCC(=O)C1=C(C)CCCC1(C)C

InChI

InChI=1S/C14H24O/c1-5-6-9-12(15)13-11(2)8-7-10-14(13,3)4/h5-10H2,1-4H3

Property Name	Value
Molecular Formula	C14H24O1
Molecular Weight	208.18
AlogP	4.27
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H24O1

Molecular Weight

208.18

AlogP

4.27

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	76649-24-6
NORMAN SUSDAT
FDA SRS	4X6Y5K9L6U
PubChem	173536
ChemSpider	151465.0

Resources

Reference

CAS NUMBER

76649-24-6

NORMAN SUSDAT

FDA SRS

4X6Y5K9L6U

PubChem

173536

ChemSpider

151465.0

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

Structure

Physicochemical Descriptors

Cross References