EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZWG366SZGX
EPA CompTox	DTXSID801019830

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZWG366SZGX

EPA CompTox

DTXSID801019830


InChI Key	OVNAZRUJJKCREE-UHFFFAOYSA-N
Smiles	OCC(O)COC(=O)CC(=O)CCCCCCCCCCCCC
InChI	InChI=1S/C19H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(21)14-19(23)24-16-18(22)15-20/h18,20,22H,2-16H2,1H3

InChI Key

OVNAZRUJJKCREE-UHFFFAOYSA-N

Smiles

OCC(O)COC(=O)CC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C19H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(21)14-19(23)24-16-18(22)15-20/h18,20,22H,2-16H2,1H3

Property Name	Value
Molecular Formula	C19H36O5
Molecular Weight	344.26
AlogP	3.54
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	17.0
Polar Surface Area	83.83
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H36O5

Molecular Weight

344.26

AlogP

3.54

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

17.0

Polar Surface Area

83.83

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	91052-71-0
NORMAN SUSDAT
FDA SRS	ZWG366SZGX

Resources

Reference

CAS NUMBER

91052-71-0

NORMAN SUSDAT

FDA SRS

ZWG366SZGX

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-OXOHEXADECANOIC ACID GLYCERIDE

Structure

Physicochemical Descriptors

Cross References