Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID101004383

Structure

InChI Key PGEYGPSQTMWISB-UHFFFAOYSA-N
Smiles OC1CNCCC1(OC)OC
InChI
InChI=1/C7H15NO3/c1-10-7(11-2)3-4-8-5-6(7)9/h6,8-9H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H15NO3
Molecular Weight 161.11
AlogP -0.67
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 50.72
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 84100-50-5
NORMAN SUSDAT
PubChem 3019684