Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID301001628

Structure

InChI Key KXDSHDKQUXYLDB-UHFFFAOYSA-N
Smiles O=C(C=1C(OC)=CC(OC)=CC1OC)CCCCl
InChI
InChI=1/C13H17ClO4/c1-16-9-7-11(17-2)13(12(8-9)18-3)10(15)5-4-6-14/h7-8H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17ClO4
Molecular Weight 272.08
AlogP 2.91
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 44.76
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 80904-51-4
NORMAN SUSDAT
PubChem 3018974