EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10214797

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10214797


InChI Key	PZKZFHAAZNGAPH-UHFFFAOYSA-N
Smiles	CCCCC(CC)(COC1OCC(CC)(CCCC)CO1)COC1OCC(CC)(CCCC)CO1
InChI	InChI=1S/C29H56O6/c1-7-13-16-27(10-4)19-30-25(31-20-27)34-23-29(12-6,18-15-9-3)24-35-26-32-21-28(11-5,22-33-26)17-14-8-2/h25-26H,7-24H2,1-6H3/t25-,26-,27-,28+,29-/m1/s1

InChI Key

PZKZFHAAZNGAPH-UHFFFAOYSA-N

Smiles

CCCCC(CC)(COC1OCC(CC)(CCCC)CO1)COC1OCC(CC)(CCCC)CO1

InChI

InChI=1S/C29H56O6/c1-7-13-16-27(10-4)19-30-25(31-20-27)34-23-29(12-6,18-15-9-3)24-35-26-32-21-28(11-5,22-33-26)17-14-8-2/h25-26H,7-24H2,1-6H3/t25-,26-,27-,28+,29-/m1/s1

Property Name	Value
Molecular Formula	C29H56O6
Molecular Weight	500.41
AlogP	7.44
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	18.0
Polar Surface Area	55.38
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C29H56O6

Molecular Weight

500.41

AlogP

7.44

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

18.0

Polar Surface Area

55.38

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	64523-73-5
NORMAN SUSDAT
PubChem	6454907
ChemSpider	4957200.0

Resources

Reference

CAS NUMBER

64523-73-5

NORMAN SUSDAT

PubChem

6454907

ChemSpider

4957200.0

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'-((2-BUTYL-2-ETHYLPROPANE-1,3-DIYL)BIS(OXY))BIS(5-BUTYL-5-ETHYL-1,3-DIOXANE)

Structure

Physicochemical Descriptors

Cross References