Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80166431

Structure

InChI Key JIHJLQWUVZUKCH-UHFFFAOYSA-N
Smiles CC(=O)OCCCCCBr
InChI
InChI=1S/C7H13BrO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13Br1O2
Molecular Weight 208.01
AlogP 2.11
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 15848-22-3
NORMAN SUSDAT
PubChem 85140
ChemSpider 76683.0