EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	84CG5XR76A
EPA CompTox	DTXSID20241271

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

84CG5XR76A

EPA CompTox

DTXSID20241271


InChI Key	COLWXZYBIQYHDB-UHFFFAOYSA-N
Smiles	CCCCCCC(C)(C)C(=O)OCC=C
InChI	InChI=1S/C13H24O2/c1-5-7-8-9-10-13(3,4)12(14)15-11-6-2/h6H,2,5,7-11H2,1,3-4H3

InChI Key

COLWXZYBIQYHDB-UHFFFAOYSA-N

Smiles

CCCCCCC(C)(C)C(=O)OCC=C

InChI

InChI=1S/C13H24O2/c1-5-7-8-9-10-13(3,4)12(14)15-11-6-2/h6H,2,5,7-11H2,1,3-4H3

Property Name	Value
Molecular Formula	C13H24O2
Molecular Weight	212.18
AlogP	3.71
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	8.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H24O2

Molecular Weight

212.18

AlogP

3.71

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

8.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	57947-71-4
NORMAN SUSDAT
FDA SRS	84CG5XR76A
PubChem	3024118
ChemSpider	2290112.0

Resources

Reference

CAS NUMBER

57947-71-4

NORMAN SUSDAT

FDA SRS

84CG5XR76A

PubChem

3024118

ChemSpider

2290112.0

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 DIMETHYLOCTANOATE

Structure

Physicochemical Descriptors

Cross References