Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40978951

Structure

InChI Key MXXNFGSAOWFTQG-UHFFFAOYSA-N
Smiles O=P(OC(Cl)C)(OC(Br)CC)OC(Br)CC
InChI
InChI=1/C8H16Br2ClO4P/c1-4-7(9)14-16(12,13-6(3)11)15-8(10)5-2/h6-8H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H16Br2ClO4P
Molecular Weight 399.88
AlogP 4.99
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 44.76
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 63039-25-8
NORMAN SUSDAT
PubChem 3017377