Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6P1O8U403T
EPA CompTox DTXSID4057685

Structure

InChI Key JRXGULDSFFLUAO-UHFFFAOYSA-N
Smiles CC1(C)OC(=O)Nc2c1cc(Br)cc2
InChI
InChI=1S/C10H10BrNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10Br1N1O2
Molecular Weight 254.99
AlogP 3.26
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Polar Surface Area 41.82
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 21440-97-1
NORMAN SUSDAT
FDA SRS 6P1O8U403T
PubChem 30630
ChemSpider 28428.0