EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60218922

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60218922


InChI Key	DJZZLZQPOWWUAH-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
InChI	InChI=1S/C53H102O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-50(55)58-47-53(46-54,48-59-51(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)49-60-52(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54H,4-49H2,1-3H3

InChI Key

DJZZLZQPOWWUAH-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C53H102O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-50(55)58-47-53(46-54,48-59-51(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)49-60-52(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54H,4-49H2,1-3H3

Property Name	Value
Molecular Formula	C53H102O7
Molecular Weight	850.76
AlogP	16.04
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	49.0
Polar Surface Area	99.13
Heavy Atoms	60.0

Property Name

Value

Molecular Formula

C53H102O7

Molecular Weight

850.76

AlogP

16.04

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

49.0

Polar Surface Area

99.13

Heavy Atoms

60.0

Resources	Reference
CAS NUMBER	68818-69-9
NORMAN SUSDAT
PubChem	14252001
ChemSpider	13816830.0

Resources

Reference

CAS NUMBER

68818-69-9

NORMAN SUSDAT

PubChem

14252001

ChemSpider

13816830.0

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...

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Last update: Monday, 3 November 2025

2-(HYDROXYMETHYL)-2-(((1-OXOHEXADECYL)OXY)METHYL)PROPANE-1,3-DIYL DIPALMITATE

Structure

Physicochemical Descriptors

Cross References