EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1070359

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1070359


InChI Key	WXXIZSXQJRYHCL-UHFFFAOYSA-N
Smiles	Cc1cc(CP2(=O)OCC(C)(C)CO2)c(C)cc1CP1(=O)OCC(C)(C)CO1
InChI	InChI=1S/C20H32O6P2/c1-15-7-18(10-28(22)25-13-20(5,6)14-26-28)16(2)8-17(15)9-27(21)23-11-19(3,4)12-24-27/h7-8H,9-14H2,1-6H3

InChI Key

WXXIZSXQJRYHCL-UHFFFAOYSA-N

Smiles

Cc1cc(CP2(=O)OCC(C)(C)CO2)c(C)cc1CP1(=O)OCC(C)(C)CO1

InChI

InChI=1S/C20H32O6P2/c1-15-7-18(10-28(22)25-13-20(5,6)14-26-28)16(2)8-17(15)9-27(21)23-11-19(3,4)12-24-27/h7-8H,9-14H2,1-6H3

Property Name	Value
Molecular Formula	C20H32O6P2
Molecular Weight	430.17
AlogP	5.84
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	71.06
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H32O6P2

Molecular Weight

430.17

AlogP

5.84

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

71.06

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	65850-54-6
NORMAN SUSDAT
PubChem	105220
ChemSpider	94917.0

Resources

Reference

CAS NUMBER

65850-54-6

NORMAN SUSDAT

PubChem

105220

ChemSpider

94917.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,3,2-DIOXAPHOSPHORINANE, 2,2'-[(2,5-DIMETHYL-1,4-PHENYLENE)BIS(METHYLENE)]BIS[5,5-DIMETHYL-, 2,2'-DIOXIDE

Structure

Physicochemical Descriptors

Cross References