Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10881201

Structure

InChI Key AUJUFEAAGGBXNH-UHFFFAOYSA-N
Smiles O=C(OCCC(CC)CCC)COC1=CC(Cl)=C(Cl)C=C1Cl
InChI
InChI=1/C16H21Cl3O3/c1-3-5-11(4-2)6-7-21-16(20)10-22-15-9-13(18)12(17)8-14(15)19/h8-9,11H,3-7,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H21Cl3O3
Molecular Weight 366.06
AlogP 5.79
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 35.53
Heavy Atoms 22.0

Cross References

Resources Reference
NORMAN SUSDAT
PubChem 22833480
ChemSpider 17215748.0