Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LY42AF89SN
EPA CompTox DTXSID2063763

Structure

InChI Key BNWCETAHAJSBFG-UHFFFAOYSA-N
Smiles CC(C)(C)OC(=O)CBr
InChI
InChI=1S/C6H11BrO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11Br1O2
Molecular Weight 193.99
AlogP 1.72
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 5292-43-3
NORMAN SUSDAT
FDA SRS LY42AF89SN
PubChem 79177
ChemSpider 71504.0