Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60880542

Structure

InChI Key DYTUUAFTUFQJQV-UHFFFAOYSA-N
Smiles C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(Cl)=O
InChI
InChI=1S/C12H2ClF21O/c13-2(35)1-3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)34/h1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H2Cl1F21O1
Molecular Weight 595.95
AlogP 7.42
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 17.07
Heavy Atoms 35.0

Cross References

Resources Reference
CAS NUMBER 64018-26-4
NORMAN SUSDAT
PubChem 3017478
ChemSpider 2285211.0