Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6068854

Structure

InChI Key BKPSPVSDCLSBBK-UHFFFAOYSA-N
Smiles ClCCOP(=O)(OCCCl)OCCOCCOP(=O)(OCCCl)OCCCl
InChI
InChI=1S/C12H24Cl4O9P2/c13-1-5-20-26(17,21-6-2-14)24-11-9-19-10-12-25-27(18,22-7-3-15)23-8-4-16/h1-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H24Cl4O9P2
Molecular Weight 513.96
AlogP 4.27
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 20.0
Polar Surface Area 98.75
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 53461-82-8
NORMAN SUSDAT
PubChem 104505
ChemSpider 94348.0