Keyword(s): Human Metabolites
Molecule Category Free-form
UNII AAL7A2U97Y
EPA CompTox DTXSID70205106

Structure

InChI Key OMMFDGDFQAYQFM-UHFFFAOYSA-N
Smiles COC(CNCC(OC)OC)OC
InChI
InChI=1S/C8H19NO4/c1-10-7(11-2)5-9-6-8(12-3)13-4/h7-9H,5-6H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H19N1O4
Molecular Weight 193.13
AlogP -0.19
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 48.95
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 56548-04-0
NORMAN SUSDAT
FDA SRS AAL7A2U97Y
PubChem 92445
ChemSpider 83463.0