Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YBP650462L
EPA CompTox DTXSID10862954

Structure

InChI Key IRDXKUVPWPVZMA-UHFFFAOYSA-N
Smiles COCCOCCNCC1COC2=CC=CC=C2O1
InChI
InChI=1S/C14H21NO4/c1-16-8-9-17-7-6-15-10-12-11-18-13-4-2-3-5-14(13)19-12/h2-5,12,15H,6-11H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H21N1O4
Molecular Weight 267.15
AlogP 1.08
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 48.95
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 2455-84-7
NORMAN SUSDAT
FDA SRS YBP650462L
PubChem 15378
ChemSpider 14637.0