EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NU6PA830XU
EPA CompTox	DTXSID5052179

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NU6PA830XU

EPA CompTox

DTXSID5052179


InChI Key	JFBCSFJKETUREV-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC
InChI	InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3

InChI Key

JFBCSFJKETUREV-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C31H60O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(33)35-28-29(27-32)36-31(34)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32H,3-28H2,1-2H3

Property Name	Value
Molecular Formula	C31H60O5
Molecular Weight	512.44
AlogP	8.84
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	28.0
Polar Surface Area	72.83
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C31H60O5

Molecular Weight

512.44

AlogP

8.84

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

28.0

Polar Surface Area

72.83

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	53563-63-6
NORMAN SUSDAT
FDA SRS	NU6PA830XU
PubChem	89298
ChemSpider	80585.0

Resources

Reference

CAS NUMBER

53563-63-6

NORMAN SUSDAT

FDA SRS

NU6PA830XU

PubChem

89298

ChemSpider

80585.0

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

GLYCERYL DIMYRISTATE

Structure

Physicochemical Descriptors

Cross References