Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 898F737ARM
EPA CompTox DTXSID0061296

Structure

InChI Key LRTRXDSAJLSRTG-UHFFFAOYSA-N
Smiles ClC(=O)CCCBr
InChI
InChI=1S/C4H6BrClO/c5-3-1-2-4(6)7/h1-3H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H6Br1Cl1O1
Molecular Weight 183.93
AlogP 1.93
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 927-58-2
NORMAN SUSDAT
FDA SRS 898F737ARM
PubChem 70225
ChemSpider 63411.0