Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L25B41GO8K
EPA CompTox DTXSID70172420

Structure

InChI Key NMEGSGKCIWQRDB-UHFFFAOYSA-N
Smiles CCCCOC(=O)CBr
InChI
InChI=1S/C6H11BrO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11Br1O2
Molecular Weight 193.99
AlogP 1.72
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 18991-98-5
NORMAN SUSDAT
FDA SRS L25B41GO8K
PubChem 87883
ChemSpider 79286.0