Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4Z24HH3UAE
EPA CompTox DTXSID60180478

Structure

InChI Key AABXRMHVHPQKKP-UHFFFAOYSA-N
Smiles CCCCOn1c(=O)c2ccc(OC)c3cccc(c1=O)c23
InChI
InChI=1S/C17H17NO4/c1-3-4-10-22-18-16(19)12-7-5-6-11-14(21-2)9-8-13(15(11)12)17(18)20/h5-9H,3-4,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17N1O4
Molecular Weight 299.12
AlogP 3.18
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 55.84
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 25826-31-7
NORMAN SUSDAT
FDA SRS 4Z24HH3UAE
PubChem 117644
ChemSpider 105132.0