Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1070228

Structure

InChI Key JYGXQTZBIRNFBN-UHFFFAOYSA-N
Smiles CC(=O)OCCNCCOC(=O)C
InChI
InChI=1S/C8H15NO4/c1-7(10)12-5-3-9-4-6-13-8(2)11/h9H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15N1O4
Molecular Weight 189.1
AlogP -0.3
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 64.63
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 65121-95-1
NORMAN SUSDAT
PubChem 103226
ChemSpider 93226.0