Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60977502

Structure

InChI Key BQVQYSNGMWIMPH-UHFFFAOYSA-N
Smiles O=C(OCC(C)C)C(OC1=CC=C(Cl)C=C1Cl)C
InChI
InChI=1/C13H16Cl2O3/c1-8(2)7-17-13(16)9(3)18-12-5-4-10(14)6-11(12)15/h4-6,8-9H,7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16Cl2O3
Molecular Weight 290.05
AlogP 3.96
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 35.53
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 61961-11-3
NORMAN SUSDAT
PubChem 3017299