Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4AZ2V8K4EK
EPA CompTox DTXSID30189296

Structure

InChI Key ODCUSWJXZDHLKV-UHFFFAOYSA-N
Smiles OCCN(Cc1ccc(Oc2ccc(cc2)N(=O)=O)cc1)C(=O)C(Cl)Cl
InChI
InChI=1S/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16Cl2N2O5
Molecular Weight 398.04
AlogP 3.51
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 92.91
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 3576-64-5
NORMAN SUSDAT
FDA SRS 4AZ2V8K4EK
PubChem 71819
ChemSpider 64843.0