Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2070479

Structure

InChI Key VLVFFKKUHQEBBU-UHFFFAOYSA-N
Smiles OCCCC(=O)N(CCO)CCO
InChI
InChI=1S/C8H17NO4/c10-5-1-2-8(13)9(3-6-11)4-7-12/h10-12H,1-7H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H17N1O4
Molecular Weight 191.12
AlogP -1.43
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 81.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 66857-22-5
NORMAN SUSDAT
PubChem 105387
ChemSpider 95050.0