EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2O649Y7J74
EPA CompTox	DTXSID201021372

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2O649Y7J74

EPA CompTox

DTXSID201021372


InChI Key	FZERQYTVWAKJPN-UHFFFAOYSA-N
Smiles	CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCC
InChI	InChI=1/C47H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45,48H,3-16,21-44H2,1-2H3/b19-17-,20-18-

InChI Key

FZERQYTVWAKJPN-UHFFFAOYSA-N

Smiles

CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCC

InChI

InChI=1/C47H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,45,48H,3-16,21-44H2,1-2H3/b19-17-,20-18-

Property Name	Value
Molecular Formula	C47H88O5
Molecular Weight	732.66
AlogP	14.63
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	42.0
Polar Surface Area	72.83
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C47H88O5

Molecular Weight

732.66

AlogP

14.63

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

42.0

Polar Surface Area

72.83

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	28880-79-7
NORMAN SUSDAT
FDA SRS	2O649Y7J74

Resources

Reference

CAS NUMBER

28880-79-7

NORMAN SUSDAT

FDA SRS

2O649Y7J74

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

GLYCERYL DIERUCATE

Structure

Physicochemical Descriptors

Cross References