Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y5HC635AAU
EPA CompTox DTXSID90152648

Structure

InChI Key QBLISOIWPZSVIK-UHFFFAOYSA-N
Smiles BrCCCCOc1ccccc1
InChI
InChI=1S/C10H13BrO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13Br1O1
Molecular Weight 228.01
AlogP 3.24
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 9.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1200-03-9
NORMAN SUSDAT
FDA SRS Y5HC635AAU
PubChem 70986
ChemSpider 14112.0