Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70146545

Structure

InChI Key AKUPIABWVUYZPX-UHFFFAOYSA-N
Smiles Brc1c(Br)c(Br)c2Oc3ccccc3Oc2c1Br
InChI
InChI=1S/C12H4Br4O2/c13-7-8(14)10(16)12-11(9(7)15)17-5-3-1-2-4-6(5)18-12/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H4Br4O2
Molecular Weight 495.69
AlogP 6.63
Hydrogen Bond Acceptor 2.0
Polar Surface Area 18.46
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 103456-39-9
NORMAN SUSDAT
PubChem 92429
ChemSpider 83447.0