Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3CG9DT5TLT
EPA CompTox DTXSID70959995

Structure

InChI Key DGZQEAKNZXNTNL-UHFFFAOYSA-N
Smiles BrC1=CC=C(C=C1)C(C)CC
InChI
InChI=1/C10H13Br/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13Br
Molecular Weight 212.02
AlogP 3.96
Number of Rotational Bond 2.0
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 39220-69-4
NORMAN SUSDAT
FDA SRS 3CG9DT5TLT
PubChem 3016060