EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10909459

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10909459


InChI Key	JMYBRXSQFQZFFB-UHFFFAOYSA-N
Smiles	O=C(OCC(C)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CCCCCCCC
InChI	InChI=1/C32H60O6/c1-5-8-11-14-17-20-23-29(33)36-26-32(4,27-37-30(34)24-21-18-15-12-9-6-2)28-38-31(35)25-22-19-16-13-10-7-3/h5-28H2,1-4H3

InChI Key

JMYBRXSQFQZFFB-UHFFFAOYSA-N

Smiles

O=C(OCC(C)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC)CCCCCCCC

InChI

InChI=1/C32H60O6/c1-5-8-11-14-17-20-23-29(33)36-26-32(4,27-37-30(34)24-21-18-15-12-9-6-2)28-38-31(35)25-22-19-16-13-10-7-3/h5-28H2,1-4H3

Property Name	Value
Molecular Formula	C32H60O6
Molecular Weight	540.44
AlogP	8.87
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	27.0
Polar Surface Area	78.9
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C32H60O6

Molecular Weight

540.44

AlogP

8.87

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

27.0

Polar Surface Area

78.9

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	10535-50-9
NORMAN SUSDAT
PubChem	82710

Resources

Reference

CAS NUMBER

10535-50-9

NORMAN SUSDAT

PubChem

82710

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-METHYL-2-[[(1-OXONONYL)OXY]METHYL]PROPANE-1,3-DIYL DINONAN-1-OATE

Structure

Physicochemical Descriptors

Cross References