EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID101014922

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID101014922


InChI Key	WOMIGYWYSKWGFG-UCTUUELPSA-N
Smiles	CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=C/CCCCCCCC
InChI	InChI=1S/C59H108O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(61)64-53-59(52-60,54-65-57(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55-66-58(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,60H,4-24,31-55H2,1-3H3/b28-25-,29-26+,30-27+

InChI Key

WOMIGYWYSKWGFG-UCTUUELPSA-N

Smiles

CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=C/CCCCCCCC

InChI

InChI=1S/C59H108O7/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(61)64-53-59(52-60,54-65-57(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)55-66-58(63)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30,60H,4-24,31-55H2,1-3H3/b28-25-,29-26+,30-27+

Property Name	Value
Molecular Formula	C59H108O7
Molecular Weight	928.81
AlogP	17.71
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	52.0
Polar Surface Area	99.13
Heavy Atoms	66.0

Property Name

Value

Molecular Formula

C59H108O7

Molecular Weight

928.81

AlogP

17.71

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

52.0

Polar Surface Area

99.13

Heavy Atoms

66.0

Resources	Reference
CAS NUMBER	39874-62-9
NORMAN SUSDAT
PubChem	6441609
ChemSpider	4945754.0

Resources

Reference

CAS NUMBER

39874-62-9

NORMAN SUSDAT

PubChem

6441609

ChemSpider

4945754.0

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-((OLEOYLOXY)METHYL)-1,3-PROPANEDIYL DIOLEATE

Structure

Physicochemical Descriptors

Cross References