Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8SA4292KBM
EPA CompTox DTXSID40177982

Structure

InChI Key PQUSVJVVRXWKDG-UHFFFAOYSA-N
Smiles COC(=O)C(C)(C)Br
InChI
InChI=1S/C5H9BrO2/c1-5(2,6)4(7)8-3/h1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H9Br1O2
Molecular Weight 179.98
AlogP 1.33
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 23426-63-3
NORMAN SUSDAT
FDA SRS 8SA4292KBM
PubChem 90097
ChemSpider 81336.0