Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TVP86W9CQY
EPA CompTox DTXSID50207380

Structure

InChI Key PVLAYJSXFLUWPB-UHFFFAOYSA-N
Smiles CC(C)c1cc(Br)c(Br)cc1Br
InChI
InChI=1S/C9H9Br3/c1-5(2)6-3-8(11)9(12)4-7(6)10/h3-5H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Br3
Molecular Weight 353.83
AlogP 5.1
Number of Rotational Bond 1.0
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 58683-70-8
NORMAN SUSDAT
FDA SRS TVP86W9CQY
PubChem 93877
ChemSpider 83613.0