Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FXT4XS8RQN
EPA CompTox DTXSID50186984

Structure

InChI Key XIUGDICADCHKIA-UHFFFAOYSA-N
Smiles CCOC(=O)Cc1c(C(=O)O)c(C)c(n1C)C(=O)c1ccc(Cl)cc1
InChI
InChI=1S/C18H18ClNO5/c1-4-25-14(21)9-13-15(18(23)24)10(2)16(20(13)3)17(22)11-5-7-12(19)8-6-11/h5-8H,4,9H2,1-3H3,(H,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18Cl1N1O5
Molecular Weight 363.09
AlogP 3.02
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 85.6
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 33369-29-8
NORMAN SUSDAT
FDA SRS FXT4XS8RQN
PubChem 13341685
ChemSpider 13410002.0