Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1065057

Structure

InChI Key NAFDCRMGWKHMJQ-UHFFFAOYSA-N
Smiles OCCN(CCO)CCOC(=O)c1ccccc1O
InChI
InChI=1S/C13H19NO5/c15-8-5-14(6-9-16)7-10-19-13(18)11-3-1-2-4-12(11)17/h1-4,15-17H,5-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H19N1O5
Molecular Weight 269.13
AlogP -0.16
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 90.23
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 10377-95-4
NORMAN SUSDAT
PubChem 3032554
ChemSpider 2297501.0