Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3067235

Structure

InChI Key XLWDHQUMQZTMRU-UHFFFAOYSA-N
Smiles CC(=O)OCCN(CCOC(=O)C)c1cccc(Cl)c1
InChI
InChI=1S/C14H18ClNO4/c1-11(17)19-8-6-16(7-9-20-12(2)18)14-5-3-4-13(15)10-14/h3-5,10H,6-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18Cl1N1O4
Molecular Weight 299.09
AlogP 2.27
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 55.84
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 26692-46-6
NORMAN SUSDAT
PubChem 117842
ChemSpider 105304.0