Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H9KCU93SFZ
EPA CompTox DTXSID30202494

Structure

InChI Key HUXJXNSHCKHFIL-UHFFFAOYSA-N
Smiles COCCOCCBr
InChI
InChI=1S/C5H11BrO2/c1-7-4-5-8-3-2-6/h2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H11Br1O2
Molecular Weight 181.99
AlogP 1.04
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 18.46
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 54149-17-6
NORMAN SUSDAT
FDA SRS H9KCU93SFZ
PubChem 123532
ChemSpider 110127.0