Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70965879

Structure

InChI Key ASZGOMRWZJMION-UHFFFAOYSA-N
Smiles O=C(OCC(C)C)CCCOC1=CC=C(Cl)C=C1Cl
InChI
InChI=1/C14H18Cl2O3/c1-10(2)9-19-14(17)4-3-7-18-13-6-5-11(15)8-12(13)16/h5-6,8,10H,3-4,7,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18Cl2O3
Molecular Weight 304.06
AlogP 4.35
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 35.53
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 51550-64-2
NORMAN SUSDAT
PubChem 40055