Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0BY5UFN2U6
EPA CompTox DTXSID60183343

Structure

InChI Key GHHZELQYJPWSMG-UHFFFAOYSA-N
Smiles CC(C)C1=C(Br)C(=O)C(=C(Br)C1=O)C
InChI
InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10Br2O2
Molecular Weight 319.9
AlogP 3.11
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 29096-93-3
NORMAN SUSDAT
FDA SRS 0BY5UFN2U6
PubChem 34474
ChemSpider 31724.0