EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	743960W5WQ
EPA CompTox	DTXSID201019832

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

743960W5WQ

EPA CompTox

DTXSID201019832


InChI Key	AQPODRTVXLAKPE-UHFFFAOYSA-N
Smiles	OCC(O)COC(=O)CC(=O)CCCCC
InChI	InChI=1S/C11H20O5/c1-2-3-4-5-9(13)6-11(15)16-8-10(14)7-12/h10,12,14H,2-8H2,1H3

InChI Key

AQPODRTVXLAKPE-UHFFFAOYSA-N

Smiles

OCC(O)COC(=O)CC(=O)CCCCC

InChI

InChI=1S/C11H20O5/c1-2-3-4-5-9(13)6-11(15)16-8-10(14)7-12/h10,12,14H,2-8H2,1H3

Property Name	Value
Molecular Formula	C11H20O5
Molecular Weight	232.13
AlogP	0.42
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	83.83
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H20O5

Molecular Weight

232.13

AlogP

0.42

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

83.83

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	91052-68-5
NORMAN SUSDAT
FDA SRS	743960W5WQ

Resources

Reference

CAS NUMBER

91052-68-5

NORMAN SUSDAT

FDA SRS

743960W5WQ

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-OXOOCTANOIC ACID GLYCERIDE

Structure

Physicochemical Descriptors

Cross References