Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XV6ER0C1DT
EPA CompTox DTXSID9022152

Structure

InChI Key RGQNFYVSEWDUEI-UHFFFAOYSA-N
Smiles COc1cc(C(=O)CBr)c(OC)cc1
InChI
InChI=1S/C10H11BrO3/c1-13-7-3-4-10(14-2)8(5-7)9(12)6-11/h3-5H,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11Br1O3
Molecular Weight 257.99
AlogP 2.28
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 1204-21-3
NORMAN SUSDAT
FDA SRS XV6ER0C1DT
PubChem 70997
ChemSpider 64158.0