Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P99PG4EM6M
EPA CompTox DTXSID30163298

Structure

InChI Key FWOHDAGPWDEWIB-UHFFFAOYSA-N
Smiles BrCCOCC1=CC=CC=C1
InChI
InChI=1S/C9H11BrO/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Br1O1
Molecular Weight 214.0
AlogP 2.6
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 9.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1462-37-9
NORMAN SUSDAT
FDA SRS P99PG4EM6M
PubChem 73833
ChemSpider 10848.0