Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0Y299JY9V3
EPA CompTox DTXSID8020252

Structure

InChI Key OPNPQXLQERQBBV-UHFFFAOYSA-N
Smiles CCC(Br)(CC)C(=O)NC(N)=O
InChI
InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13Br1N2O2
Molecular Weight 236.02
AlogP 2.39
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 76.67
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 77-65-6
NORMAN SUSDAT
FDA SRS 0Y299JY9V3
PubChem 6488
ChemSpider 6243.0