Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K49ZS2E9KX
EPA CompTox DTXSID2060414

Structure

InChI Key XYZWMVYYUIMRIZ-UHFFFAOYSA-N
Smiles CN(C)c1ccc(Br)cc1
InChI
InChI=1S/C8H10BrN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10Br1N1
Molecular Weight 199.0
AlogP 2.52
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 3.24
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 586-77-6
NORMAN SUSDAT
FDA SRS K49ZS2E9KX
PubChem 11465
ChemSpider 13873600.0