Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1066946

Structure

InChI Key GXNDUUQGAZRKDB-UHFFFAOYSA-N
Smiles OCCOc1c(Br)cc(Br)cc1Br
InChI
InChI=1S/C8H7Br3O2/c9-5-3-6(10)8(7(11)4-5)13-2-1-12/h3-4,12H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Br3O2
Molecular Weight 371.8
AlogP 3.35
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.46
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 23976-66-1
NORMAN SUSDAT
PubChem 90321
ChemSpider 81542.0