Keyword(s): Human Metabolites
Molecule Category Free-form
UNII HV572LY7S8
EPA CompTox DTXSID2071867

Structure

InChI Key NLBLNZDNOSSGPW-UHFFFAOYSA-N
Smiles Brc1cccc(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c1Br
InChI
InChI=1S/C12H3Br7O/c13-4-2-1-3-5(6(4)14)20-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H3Br7O1
Molecular Weight 715.45
AlogP 8.82
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 68928-80-3
NORMAN SUSDAT
FDA SRS HV572LY7S8
PubChem 3034400
ChemSpider 2298869.0