Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70703430

Structure

InChI Key MTSHNPMLJVYGFR-LCYFTJDESA-N
Smiles Fc1ccc(cc1)C(C=O)=C/c1ccccc1Cl
InChI
InChI=1S/C15H10ClFO/c16-15-4-2-1-3-12(15)9-13(10-18)11-5-7-14(17)8-6-11/h1-10H/b13-9-

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10Cl1F1O1
Molecular Weight 260.04
AlogP 4.22
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 112704-51-5
NORMAN SUSDAT
PubChem 49817780
ChemSpider 35147842.0