EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z10YO60833
EPA CompTox	DTXSID7062320

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z10YO60833

EPA CompTox

DTXSID7062320


InChI Key	XDOGFYDZGUDBQY-UHFFFAOYSA-N
Smiles	CCCCCCCCCC(=O)OCCC(C)C
InChI	InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3

InChI Key

XDOGFYDZGUDBQY-UHFFFAOYSA-N

Smiles

CCCCCCCCCC(=O)OCCC(C)C

InChI

InChI=1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3

Property Name	Value
Molecular Formula	C15H30O2
Molecular Weight	242.22
AlogP	4.72
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	26.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C15H30O2

Molecular Weight

242.22

AlogP

4.72

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

26.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	2306-91-4
NORMAN SUSDAT
FDA SRS	Z10YO60833
PubChem	75320
ChemSpider	67858.0

Resources

Reference

CAS NUMBER

2306-91-4

NORMAN SUSDAT

FDA SRS

Z10YO60833

PubChem

75320

ChemSpider

67858.0

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

ISOAMYL DECANOATE

Structure

Physicochemical Descriptors

Cross References