EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10233827

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10233827


InChI Key	FMDLYWIFUCEQJI-UHFFFAOYSA-N
Smiles	CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC
InChI	InChI=1S/C29H54O6/c1-5-9-12-15-16-19-22-28(32)35-25-29(8-4,23-33-26(30)20-17-13-10-6-2)24-34-27(31)21-18-14-11-7-3/h5-25H2,1-4H3

InChI Key

FMDLYWIFUCEQJI-UHFFFAOYSA-N

Smiles

CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC

InChI

InChI=1S/C29H54O6/c1-5-9-12-15-16-19-22-28(32)35-25-29(8-4,23-33-26(30)20-17-13-10-6-2)24-34-27(31)21-18-14-11-7-3/h5-25H2,1-4H3

Property Name	Value
Molecular Formula	C29H54O6
Molecular Weight	498.39
AlogP	7.7
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	24.0
Polar Surface Area	78.9
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C29H54O6

Molecular Weight

498.39

AlogP

7.7

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

24.0

Polar Surface Area

78.9

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	84788-10-3
NORMAN SUSDAT
PubChem	3020130
ChemSpider	2287109.0

Resources

Reference

CAS NUMBER

84788-10-3

NORMAN SUSDAT

PubChem

3020130

ChemSpider

2287109.0

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-OXOHEPTYL)OXY)METHYL)BUTYL NONAN-1-OATE

Structure

Physicochemical Descriptors

Cross References