Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P793VS3C3D
EPA CompTox DTXSID70511279

Structure

InChI Key VDKIZIBOFDIQRW-UHFFFAOYSA-N
Smiles COC1=C(OC)C=C(C=C1)C(=O)OCCCCCl
InChI
InChI=1S/C13H17ClO4/c1-16-11-6-5-10(9-12(11)17-2)13(15)18-8-4-3-7-14/h5-6,9H,3-4,7-8H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17Cl1O4
Molecular Weight 272.08
AlogP 2.88
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 69788-75-6
NORMAN SUSDAT
FDA SRS P793VS3C3D
PubChem 12843121
ChemSpider 15246691.0