Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F2QXC24TKZ
EPA CompTox DTXSID60186516

Structure

InChI Key QUHNPDOXVFJYCS-UHFFFAOYSA-N
Smiles COc1cc(O)c(cc1Br)C(=O)c1ccccc1
InChI
InChI=1S/C14H11BrO3/c1-18-13-8-12(16)10(7-11(13)15)14(17)9-5-3-2-4-6-9/h2-8,16H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H11Br1O3
Molecular Weight 305.99
AlogP 3.39
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 46.53
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 3286-93-9
NORMAN SUSDAT
FDA SRS F2QXC24TKZ
PubChem 76781
ChemSpider 69237.0