Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9J7X4GFM5M
EPA CompTox DTXSID6060636

Structure

InChI Key UUDGTWKIIUEVJD-UHFFFAOYSA-N
Smiles CC(=O)Nc1c(Br)cc(C)cc1
InChI
InChI=1S/C9H10BrNO/c1-6-3-4-9(8(10)5-6)11-7(2)12/h3-5H,1-2H3,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10Br1N1O1
Molecular Weight 226.99
AlogP 3.37
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 32.59
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 614-83-5
NORMAN SUSDAT
FDA SRS 9J7X4GFM5M
PubChem 69200
ChemSpider 62414.0