EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70208132

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70208132


InChI Key	DXUVYLAXKZHXPW-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChI	InChI=1S/C29H54O7/c1-4-7-10-13-16-19-26(31)34-23-29(22-30,24-35-27(32)20-17-14-11-8-5-2)25-36-28(33)21-18-15-12-9-6-3/h30H,4-25H2,1-3H3

InChI Key

DXUVYLAXKZHXPW-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)OCC(CO)(COC(=O)CCCCCCC)COC(=O)CCCCCCC

InChI

InChI=1S/C29H54O7/c1-4-7-10-13-16-19-26(31)34-23-29(22-30,24-35-27(32)20-17-14-11-8-5-2)25-36-28(33)21-18-15-12-9-6-3/h30H,4-25H2,1-3H3

Property Name	Value
Molecular Formula	C29H54O7
Molecular Weight	514.39
AlogP	6.68
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	25.0
Polar Surface Area	99.13
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C29H54O7

Molecular Weight

514.39

AlogP

6.68

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

25.0

Polar Surface Area

99.13

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	59400-09-8
NORMAN SUSDAT
PubChem	101038
ChemSpider	91285.0

Resources

Reference

CAS NUMBER

59400-09-8

NORMAN SUSDAT

PubChem

101038

ChemSpider

91285.0

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-(HYDROXYMETHYL)-2-(((1-OXOOCTYL)OXY)METHYL)PROPANE-1,3-DIYL DIOCTANOATE

Structure

Physicochemical Descriptors

Cross References