EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60222261

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60222261


InChI Key	GGUPEFSRKZHRFO-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(C)C)(COC(=O)CCCCCCC(C)C)COC(=O)CCCCCCC(C)C
InChI	InChI=1S/C45H84O8/c1-37(2)25-17-9-13-21-29-41(46)50-33-45(34-51-42(47)30-22-14-10-18-26-38(3)4,35-52-43(48)31-23-15-11-19-27-39(5)6)36-53-44(49)32-24-16-12-20-28-40(7)8/h37-40H,9-36H2,1-8H3

InChI Key

GGUPEFSRKZHRFO-UHFFFAOYSA-N

Smiles

CC(C)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(C)C)(COC(=O)CCCCCCC(C)C)COC(=O)CCCCCCC(C)C

InChI

InChI=1S/C45H84O8/c1-37(2)25-17-9-13-21-29-41(46)50-33-45(34-51-42(47)30-22-14-10-18-26-38(3)4,35-52-43(48)31-23-15-11-19-27-39(5)6)36-53-44(49)32-24-16-12-20-28-40(7)8/h37-40H,9-36H2,1-8H3

Property Name	Value
Molecular Formula	C45H84O8
Molecular Weight	752.62
AlogP	12.13
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	36.0
Polar Surface Area	105.2
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C45H84O8

Molecular Weight

752.62

AlogP

12.13

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

36.0

Polar Surface Area

105.2

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	71975-56-9
NORMAN SUSDAT
PubChem	44151731
ChemSpider	32696633.0

Resources

Reference

CAS NUMBER

71975-56-9

NORMAN SUSDAT

PubChem

44151731

ChemSpider

32696633.0

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

2,2-BIS(((1-OXOISODECYL)OXY)METHYL)-1,3-PROPANEDIYL DIISODECANOATE

Structure

Physicochemical Descriptors

Cross References