Keyword(s): Human Metabolites
Molecule Category Free-form
UNII E6NVH6VQ3D
EPA CompTox DTXSID1060425

Structure

InChI Key NIDWUZTTXGJFNN-UHFFFAOYSA-N
Smiles BrCCCOc1ccccc1
InChI
InChI=1S/C9H11BrO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11Br1O1
Molecular Weight 214.0
AlogP 2.85
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 588-63-6
NORMAN SUSDAT
FDA SRS E6NVH6VQ3D
PubChem 68522
ChemSpider 7360.0