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

Structure

InChI Key JSDFDSAZEOIQQK-UHFFFAOYSA-N
Smiles O=C(OC(C=CCC)C(Cl)(Cl)Cl)C
InChI
InChI=1/C8H11Cl3O2/c1-3-4-5-7(8(9,10)11)13-6(2)12/h4-5,7H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H11Cl3O2
Molecular Weight 243.98
AlogP 3.25
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 63170-40-1
NORMAN SUSDAT
PubChem 3017388