Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JCA4LG8X6L
EPA CompTox DTXSID10191897

Structure

InChI Key SOWHFSRXEMPZAD-UHFFFAOYSA-N
Smiles BrCC1(CBr)COP(=O)(Oc2c(Br)cc(Br)cc2Br)OC1
InChI
InChI=1S/C11H10Br5O4P/c12-3-11(4-13)5-18-21(17,19-6-11)20-10-8(15)1-7(14)2-9(10)16/h1-2H,3-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10Br5O4P1
Molecular Weight 631.62
AlogP 6.28
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 44.76
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 38578-30-2
NORMAN SUSDAT
FDA SRS JCA4LG8X6L
PubChem 46829463
ChemSpider 21230138.0