Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JZK3VJ5JRY
EPA CompTox DTXSID50163795

Structure

InChI Key LIDHMZQWCDKALW-UHFFFAOYSA-N
Smiles OCC1=CCCOC1
InChI
InChI=1S/C6H10O2/c7-4-6-2-1-3-8-5-6/h2,7H,1,3-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O2
Molecular Weight 114.07
AlogP 0.33
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 14774-35-7
NORMAN SUSDAT
FDA SRS JZK3VJ5JRY
PubChem 84640
ChemSpider 76354.0