EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EV7TRA2S48
EPA CompTox	DTXSID0052419

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EV7TRA2S48

EPA CompTox

DTXSID0052419


InChI Key	ABDPYMYJZBDRKL-UHFFFAOYSA-N
Smiles	CC(=C)CCC/C(=C/CCC=O)/C
InChI	InChI=1S/C12H20O/c1-11(2)7-6-9-12(3)8-4-5-10-13/h8,10H,1,4-7,9H2,2-3H3/b12-8+

InChI Key

ABDPYMYJZBDRKL-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C12H20O/c1-11(2)7-6-9-12(3)8-4-5-10-13/h8,10H,1,4-7,9H2,2-3H3/b12-8+

Property Name	Value
Molecular Formula	C12H20O1
Molecular Weight	180.15
AlogP	3.66
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	17.07
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C12H20O1

Molecular Weight

180.15

AlogP

3.66

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

17.07

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	68844-98-4
NORMAN SUSDAT
FDA SRS	EV7TRA2S48
PubChem	111649
ChemSpider	4942208.0

Resources

Reference

CAS NUMBER

68844-98-4

NORMAN SUSDAT

FDA SRS

EV7TRA2S48

PubChem

111649

ChemSpider

4942208.0

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

4,9-DECADIENAL, 5,9-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References