Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60953624

Structure

InChI Key ADQOGAQFIJCUCU-BKLSDQPFSA-N
Smiles O=C(O)C(NC(=O)C(Br)C)C
InChI
InChI=1/C6H10BrNO3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,1-2H3,(H,8,9)(H,10,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10BrNO3
Molecular Weight 222.98
AlogP 1.2
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 69.89
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 31654-38-3
NORMAN SUSDAT
PubChem 21117230