Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90177573

Structure

InChI Key GGGATFRVOBEKQO-UHFFFAOYSA-N
Smiles O=P(O)(O)OC1=CC(Br)=CC(Br)=C1C2=C(Br)C=C(Br)C=C2O
InChI
InChI=1/C12H7Br4O5P/c13-5-1-7(15)11(9(17)3-5)12-8(16)2-6(14)4-10(12)21-22(18,19)20/h1-4,17H,(H2,18,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H7Br4O5P
Molecular Weight 577.68
AlogP 5.58
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 86.99
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 23015-40-9
NORMAN SUSDAT
PubChem 89962