Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NSR3LP9XWL
EPA CompTox DTXSID10193593

Structure

InChI Key VXWTVROLUSKWJR-UHFFFAOYSA-N
Smiles OCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChI
InChI=1S/C12H13Cl3O4/c13-8-5-10(15)11(6-9(8)14)19-7-12(17)18-4-2-1-3-16/h5-6,16H,1-4,7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13Cl3O4
Molecular Weight 325.99
AlogP 3.34
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 55.76
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 40583-17-3
NORMAN SUSDAT
FDA SRS NSR3LP9XWL
PubChem 520999
ChemSpider 454448.0