Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70948041

Structure

InChI Key BVZWLEASLFETCA-UHFFFAOYSA-N
Smiles O=C(OCCCC)C(OC1=CC=C(Cl)C=C1Cl)C
InChI
InChI=1/C13H16Cl2O3/c1-3-4-7-17-13(16)9(2)18-12-6-5-10(14)8-11(12)15/h5-6,8-9H,3-4,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16Cl2O3
Molecular Weight 290.05
AlogP 4.1
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 35.53
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 25184-73-0
NORMAN SUSDAT
PubChem 91327