Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70431867

Structure

InChI Key MCVHDVANTPAEAA-UHFFFAOYSA-N
Smiles CC(C(=O)N1C(=O)OCC1(C)C)Br
InChI
InChI=1S/C8H12BrNO3/c1-5(9)6(11)10-7(12)13-4-8(10,2)3/h5H,4H2,1-3H3/t5-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12Br1N1O3
Molecular Weight 249.0
AlogP 1.53
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 46.61
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 114341-88-7
NORMAN SUSDAT
PubChem 9856314
ChemSpider 8032014.0