Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R4UY6W5666
EPA CompTox DTXSID3070670

Structure

InChI Key YOVXTCPXRNWWRF-UHFFFAOYSA-N
Smiles CCCCOc1cc(N)c(OCCCC)cc1N1CCOCC1
InChI
InChI=1S/C18H30N2O3/c1-3-5-9-22-17-14-16(20-7-11-21-12-8-20)18(13-15(17)19)23-10-6-4-2/h13-14H,3-12,19H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H30N2O3
Molecular Weight 322.23
AlogP 3.46
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 56.95
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 67828-46-0
NORMAN SUSDAT
FDA SRS R4UY6W5666
PubChem 105730
ChemSpider 95294.0