Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00977501

Structure

InChI Key XHHBHDZZDQFOBK-UHFFFAOYSA-N
Smiles O=C(OC(C)C)C(OC1=CC=C(Cl)C=C1Cl)C
InChI
InChI=1/C12H14Cl2O3/c1-7(2)16-12(15)8(3)17-11-5-4-9(13)6-10(11)14/h4-8H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14Cl2O3
Molecular Weight 276.03
AlogP 3.71
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 35.53
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 61961-10-2
NORMAN SUSDAT
PubChem 3017298