EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50180467

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50180467


InChI Key	NCGQPNAQUYGWMI-UHFFFAOYSA-N
Smiles	CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC
InChI	InChI=1S/C33H60O8/c1-5-9-13-17-21-29(34)38-25-33(26-39-30(35)22-18-14-10-6-2,27-40-31(36)23-19-15-11-7-3)28-41-32(37)24-20-16-12-8-4/h5-28H2,1-4H3

InChI Key

NCGQPNAQUYGWMI-UHFFFAOYSA-N

Smiles

CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC

InChI

InChI=1S/C33H60O8/c1-5-9-13-17-21-29(34)38-25-33(26-39-30(35)22-18-14-10-6-2,27-40-31(36)23-19-15-11-7-3)28-41-32(37)24-20-16-12-8-4/h5-28H2,1-4H3

Property Name	Value
Molecular Formula	C33H60O8
Molecular Weight	584.43
AlogP	8.03
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	28.0
Polar Surface Area	105.2
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C33H60O8

Molecular Weight

584.43

AlogP

8.03

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

28.0

Polar Surface Area

105.2

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	25811-35-2
NORMAN SUSDAT
PubChem	117642
ChemSpider	105130.0

Resources

Reference

CAS NUMBER

25811-35-2

NORMAN SUSDAT

PubChem

117642

ChemSpider

105130.0

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

2,2-BIS(((1-OXOHEPTYL)OXY)METHYL)PROPANE-1,3-DIYL BISHEPTANOATE

Structure

Physicochemical Descriptors

Cross References