Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80979321

Structure

InChI Key LOESVTJXRAAZKI-UHFFFAOYSA-N
Smiles BrC(CO)COCC=C
InChI
InChI=1/C6H11BrO2/c1-2-3-9-5-6(7)4-8/h2,6,8H,1,3-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H11BrO2
Molecular Weight 193.99
AlogP 0.94
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 29.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 63264-72-2
NORMAN SUSDAT
PubChem 3017396