EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10204693

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10204693


InChI Key	BXKGEHTYSZRXRV-UHFFFAOYSA-N
Smiles	CCCCCCC(=O)OCC(CO)(COC(=O)CCCCCC)COC(=O)CCCCCC
InChI	InChI=1S/C26H48O7/c1-4-7-10-13-16-23(28)31-20-26(19-27,21-32-24(29)17-14-11-8-5-2)22-33-25(30)18-15-12-9-6-3/h27H,4-22H2,1-3H3

InChI Key

BXKGEHTYSZRXRV-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C26H48O7/c1-4-7-10-13-16-23(28)31-20-26(19-27,21-32-24(29)17-14-11-8-5-2)22-33-25(30)18-15-12-9-6-3/h27H,4-22H2,1-3H3

Property Name	Value
Molecular Formula	C26H48O7
Molecular Weight	472.34
AlogP	5.51
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	22.0
Polar Surface Area	99.13
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C26H48O7

Molecular Weight

472.34

AlogP

5.51

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

22.0

Polar Surface Area

99.13

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	56158-58-8
NORMAN SUSDAT
PubChem	92035
ChemSpider	83098.0

Resources

Reference

CAS NUMBER

56158-58-8

NORMAN SUSDAT

PubChem

92035

ChemSpider

83098.0

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-OXOHEPTYL)OXY)METHYL)PROPANE-1,3-DIYL BISHEPTANOATE

Structure

Physicochemical Descriptors

Cross References