EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	75KCV6RWA6
EPA CompTox	DTXSID50232137

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

75KCV6RWA6

EPA CompTox

DTXSID50232137


InChI Key	ILIAGSDZPCJDQR-UHFFFAOYSA-N
Smiles	CC1(C)COP(=O)(OCC(CCl)(CCl)COP2(=O)OCC(C)(C)CO2)OC1
InChI	InChI=1S/C15H28Cl2O8P2/c1-13(2)7-20-26(18,21-8-13)24-11-15(5-16,6-17)12-25-27(19)22-9-14(3,4)10-23-27/h5-12H2,1-4H3

InChI Key

ILIAGSDZPCJDQR-UHFFFAOYSA-N

Smiles

CC1(C)COP(=O)(OCC(CCl)(CCl)COP2(=O)OCC(C)(C)CO2)OC1

InChI

InChI=1S/C15H28Cl2O8P2/c1-13(2)7-20-26(18,21-8-13)24-11-15(5-16,6-17)12-25-27(19)22-9-14(3,4)10-23-27/h5-12H2,1-4H3

Property Name	Value
Molecular Formula	C15H28Cl2O8P2
Molecular Weight	468.06
AlogP	4.85
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	8.0
Polar Surface Area	89.52
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C15H28Cl2O8P2

Molecular Weight

468.06

AlogP

4.85

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

8.0

Polar Surface Area

89.52

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	83044-97-7
NORMAN SUSDAT
FDA SRS	75KCV6RWA6
PubChem	56842945
ChemSpider	21163530.0

Resources

Reference

CAS NUMBER

83044-97-7

NORMAN SUSDAT

FDA SRS

75KCV6RWA6

PubChem

56842945

ChemSpider

21163530.0

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

2,2'-((2,2-BIS(CHLOROMETHYL)PROPANE-1,3-DIYL)BIS(OXY))BIS(5,5-DIMETHYL-1,3,2-DIOXAPHOSPHORINANE) 2,2'-DIOXIDE

Structure

Physicochemical Descriptors

Cross References