EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID5069209

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID5069209


InChI Key	DQVOTEHORLHPRW-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)OCC=C
InChI	InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h4H,2-3,5-12H2,1H3

InChI Key

DQVOTEHORLHPRW-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)OCC=C

InChI

InChI=1S/C13H24O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h4H,2-3,5-12H2,1H3

Property Name	Value
Molecular Formula	C13H24O2
Molecular Weight	212.18
AlogP	3.86
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H24O2

Molecular Weight

212.18

AlogP

3.86

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	57856-81-2
NORMAN SUSDAT
PubChem	93831
ChemSpider	84693.0

Resources

Reference

CAS NUMBER

57856-81-2

NORMAN SUSDAT

PubChem

93831

ChemSpider

84693.0

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

ALLYL DECANOATE

Structure

Physicochemical Descriptors

Cross References