Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10234192

Structure

InChI Key JUYUUZVXPTVXKA-UHFFFAOYSA-N
Smiles COC(=O)CCN(CCC(=O)OC)CCc1ccc(OC)cc1
InChI
InChI=1S/C17H25NO5/c1-21-15-6-4-14(5-7-15)8-11-18(12-9-16(19)22-2)13-10-17(20)23-3/h4-7H,8-13H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H25N1O5
Molecular Weight 323.17
AlogP 1.67
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 10.0
Polar Surface Area 65.07
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 85098-69-7
NORMAN SUSDAT
PubChem 56842277
ChemSpider 21164586.0