Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50888537

Structure

InChI Key ABALMDTULZCSTP-UHFFFAOYSA-N
Smiles CC1(C)C(C=C(Cl)C(F)(F)F)C1C(Cl)=O
InChI
InChI=1S/C9H9Cl2F3O/c1-8(2)4(6(8)7(11)15)3-5(10)9(12,13)14/h3-4,6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H9Cl2F3O1
Molecular Weight 260.0
AlogP 3.71
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 139237-90-4
NORMAN SUSDAT
PubChem 53633391
ChemSpider 10156404.0