Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30886339

Structure

InChI Key STHLKDCSDYFCCW-UHFFFAOYSA-N
Smiles OCCC1OC1CC
InChI
InChI=1/C6H12O2/c1-2-5-6(8-5)3-4-7/h5-7H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O2
Molecular Weight 116.08
AlogP 0.55
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 32.76
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 67663-02-9
NORMAN SUSDAT
PubChem 106757