Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KC2J6HXJ8S
EPA CompTox DTXSID30167711

Structure

InChI Key GVSGSHGXUXLQNS-UHFFFAOYSA-N
Smiles Oc1c(O)c(Br)cc(C=O)c1
InChI
InChI=1S/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Br1O3
Molecular Weight 215.94
AlogP 1.67
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 16414-34-9
NORMAN SUSDAT
FDA SRS KC2J6HXJ8S
PubChem 85405
ChemSpider 77026.0