Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 42SK58ALG6
EPA CompTox DTXSID90217483

Structure

InChI Key HPHZOCIBMCWXCQ-UHFFFAOYSA-N
Smiles O=C(Cl)C1=CC=C(F)C(Br)=C1
InChI
InChI=1/C7H3BrClFO/c8-5-3-4(7(9)11)1-2-6(5)10/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3BrClFO
Molecular Weight 235.9
AlogP 2.97
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 672-75-3
NORMAN SUSDAT
FDA SRS 42SK58ALG6
PubChem 69598