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

Structure

InChI Key YSNVSVCWTBLLRW-UHFFFAOYSA-N
Smiles OCC1CCOCC1
InChI
InChI=1S/C6H12O2/c7-5-6-1-3-8-4-2-6/h6-7H,1-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O2
Molecular Weight 116.08
AlogP 0.41
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 29.46
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 14774-37-9
NORMAN SUSDAT