EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00233831

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00233831


InChI Key	QBXIVNSTBYSVBQ-UHFFFAOYSA-N
Smiles	CC(C)CCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCC(C)C)(COC(=O)CCCCCCC(C)C)COC(=O)CCCCCCC(C)C)(COC(=O)CCCCCCC(C)C)COC(=O)CCCCCCC(C)C
InChI	InChI=1S/C70H130O13/c1-57(2)37-25-13-19-31-43-63(71)78-51-69(52-79-64(72)44-32-20-14-26-38-58(3)4,53-80-65(73)45-33-21-15-27-39-59(5)6)49-77-50-70(54-81-66(74)46-34-22-16-28-40-60(7)8,55-82-67(75)47-35-23-17-29-41-61(9)10)56-83-68(76)48-36-24-18-30-42-62(11)12/h57-62H,13-56H2,1-12H3

InChI Key

QBXIVNSTBYSVBQ-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C70H130O13/c1-57(2)37-25-13-19-31-43-63(71)78-51-69(52-79-64(72)44-32-20-14-26-38-58(3)4,53-80-65(73)45-33-21-15-27-39-59(5)6)49-77-50-70(54-81-66(74)46-34-22-16-28-40-60(7)8,55-82-67(75)47-35-23-17-29-41-61(9)10)56-83-68(76)48-36-24-18-30-42-62(11)12/h57-62H,13-56H2,1-12H3

Property Name	Value
Molecular Formula	C70H130O13
Molecular Weight	1178.95
AlogP	18.21
Hydrogen Bond Acceptor	13.0
Number of Rotational Bond	58.0
Polar Surface Area	167.03
Heavy Atoms	83.0

Property Name

Value

Molecular Formula

C70H130O13

Molecular Weight

1178.95

AlogP

18.21

Hydrogen Bond Acceptor

13.0

Number of Rotational Bond

58.0

Polar Surface Area

167.03

Heavy Atoms

83.0

Resources	Reference
CAS NUMBER	84788-20-5
NORMAN SUSDAT
PubChem	44146718
ChemSpider	57510173.0

Resources

Reference

CAS NUMBER

84788-20-5

NORMAN SUSDAT

PubChem

44146718

ChemSpider

57510173.0

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

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

Structure

Physicochemical Descriptors

Cross References