Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30725198

Structure

InChI Key OEBFVKDPQVFAPH-UHFFFAOYSA-N
Smiles CCOC(=O)C=C(N)COCCN1C(=O)c2ccccc2C1=O
InChI
InChI=1S/C16H18N2O5/c1-2-23-14(19)9-11(17)10-22-8-7-18-15(20)12-5-3-4-6-13(12)16(18)21/h3-6,9H,2,7-8,10,17H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18N2O5
Molecular Weight 318.12
AlogP 0.7
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 98.93
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 265136-65-0
NORMAN SUSDAT
PubChem 57376450
ChemSpider 9349668.0