Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7J73V6L5OF
EPA CompTox DTXSID9022285

Structure

InChI Key HUQQTKINPXSDCQ-UHFFFAOYSA-N
Smiles COCCCNCc1cc(OC)c(OC)c(OC)c1
InChI
InChI=1S/C14H23NO4/c1-16-7-5-6-15-10-11-8-12(17-2)14(19-4)13(9-11)18-3/h8-9,15H,5-7,10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H23N1O4
Molecular Weight 269.16
AlogP 1.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 48.95
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 34274-04-9
NORMAN SUSDAT
FDA SRS 7J73V6L5OF
PubChem 93169
ChemSpider 84113.0