EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UUP3SJ6HLZ
EPA CompTox	DTXSID90179916

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UUP3SJ6HLZ

EPA CompTox

DTXSID90179916


InChI Key	OSBNQQXXUPNGNT-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC
InChI	InChI=1S/C48H92O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-45(49)52-42-48(8-4,43-53-46(50)40-37-34-31-28-25-22-19-16-13-10-6-2)44-54-47(51)41-38-35-32-29-26-23-20-17-14-11-7-3/h5-44H2,1-4H3

InChI Key

OSBNQQXXUPNGNT-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C48H92O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-45(49)52-42-48(8-4,43-53-46(50)40-37-34-31-28-25-22-19-16-13-10-6-2)44-54-47(51)41-38-35-32-29-26-23-20-17-14-11-7-3/h5-44H2,1-4H3

Property Name	Value
Molecular Formula	C48H92O6
Molecular Weight	764.69
AlogP	15.12
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	43.0
Polar Surface Area	78.9
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C48H92O6

Molecular Weight

764.69

AlogP

15.12

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

43.0

Polar Surface Area

78.9

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	25268-74-0
NORMAN SUSDAT
FDA SRS	UUP3SJ6HLZ
PubChem	91368
ChemSpider	82502.0

Resources

Reference

CAS NUMBER

25268-74-0

NORMAN SUSDAT

FDA SRS

UUP3SJ6HLZ

PubChem

91368

ChemSpider

82502.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-ETHYL-2-((MYRISTOYLOXY)METHYL)PROPANE-1,3-DIYL DIMYRISTATE

Structure

Physicochemical Descriptors

Cross References