EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3S0G4N267H
EPA CompTox	DTXSID50883648

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3S0G4N267H

EPA CompTox

DTXSID50883648


InChI Key	LTUMRKDLVGQMJU-IUBLYSDUSA-N
Smiles	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=O
InChI	InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+

InChI Key

LTUMRKDLVGQMJU-IUBLYSDUSA-N

Smiles

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

InChI

InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+

Property Name	Value
Molecular Formula	C18H30O1
Molecular Weight	262.23
AlogP	5.77
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	17.07
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C18H30O1

Molecular Weight

262.23

AlogP

5.77

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

9.0

Polar Surface Area

17.07

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	1117-52-8
NORMAN SUSDAT
FDA SRS	3S0G4N267H
PubChem	1711945
ChemSpider	1361472.0

Resources

Reference

CAS NUMBER

1117-52-8

NORMAN SUSDAT

FDA SRS

3S0G4N267H

PubChem

1711945

ChemSpider

1361472.0

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

5,9,13-PENTADECATRIEN-2-ONE, 6,10,14-TRIMETHYL-, (5E,9E)-

Structure

Physicochemical Descriptors

Cross References