Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2073512

Structure

InChI Key YOSJCQJJIHEUKA-UHFFFAOYSA-N
Smiles Cc1cc(Br)c(N)c(C)c1
InChI
InChI=1S/C8H10BrN/c1-5-3-6(2)8(10)7(9)4-5/h3-4H,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10Br1N1
Molecular Weight 199.0
AlogP 2.65
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.02
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 41825-73-4
NORMAN SUSDAT
PubChem 170579
ChemSpider 108587.0