EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70210679

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70210679


InChI Key	SWRGMIIFXSIILX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C72H140O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-69(73)76-66-72(8-4,67-77-70(74)64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)68-78-71(75)65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-68H2,1-4H3

InChI Key

SWRGMIIFXSIILX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C72H140O6/c1-5-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-57-60-63-69(73)76-66-72(8-4,67-77-70(74)64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-6-2)68-78-71(75)65-62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-7-3/h5-68H2,1-4H3

Property Name	Value
Molecular Formula	C72H140O6
Molecular Weight	1101.06
AlogP	24.48
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	67.0
Polar Surface Area	78.9
Heavy Atoms	78.0

Property Name

Value

Molecular Formula

C72H140O6

Molecular Weight

1101.06

AlogP

24.48

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

67.0

Polar Surface Area

78.9

Heavy Atoms

78.0

Resources	Reference
CAS NUMBER	61682-71-1
NORMAN SUSDAT
PubChem	6454243
ChemSpider	4956575.0

Resources

Reference

CAS NUMBER

61682-71-1

NORMAN SUSDAT

PubChem

6454243

ChemSpider

4956575.0

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-(((1-OXODOCOSYL)OXY)METHYL)PROPANE-1,3-DIYL DIDOCOSANOATE

Structure

Physicochemical Descriptors

Cross References