EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3071438

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3071438


InChI Key	MCLZEUMAJZAYEK-UHFFFAOYSA-N
Smiles	CC(C)CCCC(=CCCC(=CCCC(=O)C)C)C
InChI	InChI=1S/C18H32O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h11,13,15H,6-10,12,14H2,1-5H3/b16-11+,17-13+

InChI Key

MCLZEUMAJZAYEK-UHFFFAOYSA-N

Smiles

CC(C)CCCC(=CCCC(=CCCC(=O)C)C)C

InChI

InChI=1S/C18H32O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h11,13,15H,6-10,12,14H2,1-5H3/b16-11+,17-13+

Property Name	Value
Molecular Formula	C18H32O1
Molecular Weight	264.25
AlogP	5.85
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	17.07
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H32O1

Molecular Weight

264.25

AlogP

5.85

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

17.07

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	68345-18-6
NORMAN SUSDAT
PubChem	110065
ChemSpider	4942076.0

Resources

Reference

CAS NUMBER

68345-18-6

NORMAN SUSDAT

PubChem

110065

ChemSpider

4942076.0

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

5,9-PENTADECADIEN-2-ONE, 6,10,14-TRIMETHYL-

Structure

Physicochemical Descriptors

Cross References