Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DGX57H4GPS
EPA CompTox DTXSID90178707

Structure

InChI Key GYXGJKGWKZTXMX-UHFFFAOYSA-N
Smiles CCC(Br)(CC)C(=O)OC
InChI
InChI=1S/C7H13BrO2/c1-4-7(8,5-2)6(9)10-3/h4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13Br1O2
Molecular Weight 208.01
AlogP 2.11
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 2399-18-0
NORMAN SUSDAT
FDA SRS DGX57H4GPS
PubChem 75456
ChemSpider 67986.0