Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 508WVS56PW
EPA CompTox DTXSID7022203

Structure

InChI Key KLSHZDPXXKAHIJ-UHFFFAOYSA-N
Smiles COc1cc(C=O)cc(Br)c1O
InChI
InChI=1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Br1O3
Molecular Weight 229.96
AlogP 1.98
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 46.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 2973-76-4
NORMAN SUSDAT
FDA SRS 508WVS56PW
PubChem 18099
ChemSpider 10630.0