EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZOE3U60217
EPA CompTox	DTXSID501019829

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZOE3U60217

EPA CompTox

DTXSID501019829


InChI Key	IVXAGSICFYDERK-UHFFFAOYSA-N
Smiles	OCC(O)COC(=O)CC(=O)CCCCCCCCC
InChI	InChI=1S/C15H28O5/c1-2-3-4-5-6-7-8-9-13(17)10-15(19)20-12-14(18)11-16/h14,16,18H,2-12H2,1H3

InChI Key

IVXAGSICFYDERK-UHFFFAOYSA-N

Smiles

OCC(O)COC(=O)CC(=O)CCCCCCCCC

InChI

InChI=1S/C15H28O5/c1-2-3-4-5-6-7-8-9-13(17)10-15(19)20-12-14(18)11-16/h14,16,18H,2-12H2,1H3

Property Name	Value
Molecular Formula	C15H28O5
Molecular Weight	288.19
AlogP	1.98
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	83.83
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H28O5

Molecular Weight

288.19

AlogP

1.98

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

83.83

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	91052-70-9
NORMAN SUSDAT
FDA SRS	ZOE3U60217

Resources

Reference

CAS NUMBER

91052-70-9

NORMAN SUSDAT

FDA SRS

ZOE3U60217

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

3-OXODODECANOIC ACID GLYCERIDE

Structure

Physicochemical Descriptors

Cross References