EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5SEZ02PE9O
EPA CompTox	DTXSID90884997

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5SEZ02PE9O

EPA CompTox

DTXSID90884997


InChI Key	PFSTYGCNVAVZBK-JQGMZEBDSA-N
Smiles	CC(/CCC=C(/C)C=O)=CCC=C(/C)C=C
InChI	InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+

InChI Key

PFSTYGCNVAVZBK-JQGMZEBDSA-N

Smiles

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

InChI

InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,8-9,11-12H,1,6-7,10H2,2-4H3/b13-8+,14-9+,15-11+

Property Name	Value
Molecular Formula	C15H22O1
Molecular Weight	218.17
AlogP	4.38
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H22O1

Molecular Weight

218.17

AlogP

4.38

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	17909-77-2
NORMAN SUSDAT
FDA SRS	5SEZ02PE9O
PubChem	5281534
ChemSpider	4444866.0

Resources

Reference

CAS NUMBER

17909-77-2

NORMAN SUSDAT

FDA SRS

5SEZ02PE9O

PubChem

5281534

ChemSpider

4444866.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,6,9,11-DODECATETRAENAL, 2,6,10-TRIMETHYL-, (2E,6E,9E)-

Structure

Physicochemical Descriptors

Cross References