EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TJW2V5DYI3
EPA CompTox	DTXSID0069383

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TJW2V5DYI3

EPA CompTox

DTXSID0069383


InChI Key	NOPLRNXKHZRXHT-UHFFFAOYSA-N
Smiles	C/C(=CCCC(=C)C=C)/CC/C=C(C)/C=O
InChI	InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+

InChI Key

NOPLRNXKHZRXHT-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+

Property Name	Value
Molecular Formula	C15H22O1
Molecular Weight	218.17
AlogP	4.38
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	8.0
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

8.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	60066-88-8
NORMAN SUSDAT
FDA SRS	TJW2V5DYI3
PubChem	62161
ChemSpider	55990.0

Resources

Reference

CAS NUMBER

60066-88-8

NORMAN SUSDAT

FDA SRS

TJW2V5DYI3

PubChem

62161

ChemSpider

55990.0

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

2,6,11-DODECATRIENAL, 2,6-DIMETHYL-10-METHYLENE-

Structure

Physicochemical Descriptors

Cross References