EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID30949392

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID30949392


InChI Key	DZINNFAPCUPFRA-UHFFFAOYSA-N
Smiles	O1P(OCC2(OCP(OC2)OC(C)CCCCCCCC)C1)OC(C)CCCCCCCC
InChI	InChI=1/C25H50O6P2/c1-5-7-9-11-13-15-17-23(3)30-32-22-26-25(19-27-32)20-28-33(29-21-25)31-24(4)18-16-14-12-10-8-6-2/h23-24H,5-22H2,1-4H3

InChI Key

DZINNFAPCUPFRA-UHFFFAOYSA-N

Smiles

O1P(OCC2(OCP(OC2)OC(C)CCCCCCCC)C1)OC(C)CCCCCCCC

InChI

InChI=1/C25H50O6P2/c1-5-7-9-11-13-15-17-23(3)30-32-22-26-25(19-27-32)20-28-33(29-21-25)31-24(4)18-16-14-12-10-8-6-2/h23-24H,5-22H2,1-4H3

Property Name	Value
Molecular Formula	C25H50O6P2
Molecular Weight	508.31
AlogP	8.63
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	18.0
Polar Surface Area	55.38
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C25H50O6P2

Molecular Weight

508.31

AlogP

8.63

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

18.0

Polar Surface Area

55.38

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	26544-27-4
NORMAN SUSDAT
PubChem	117317

Resources

Reference

CAS NUMBER

26544-27-4

NORMAN SUSDAT

PubChem

117317

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

3,9-BIS(ISODECYLOXY)-2,4,8,10-TETRAOXA-3,9-DIPHOSPHASPIRO[5.5]UNDECANE

Structure

Physicochemical Descriptors

Cross References