Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80185783

Structure

InChI Key GKNCPTLOPRDYMH-UHFFFAOYSA-N
Smiles COc1c(cccc1)C(=O)CBr
InChI
InChI=1S/C9H9BrO2/c1-12-9-5-3-2-4-7(9)8(11)6-10/h2-5H,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Br1O2
Molecular Weight 227.98
AlogP 2.27
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 31949-21-0
NORMAN SUSDAT
PubChem 123440
ChemSpider 110036.0