Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10158581

Structure

InChI Key RKXCKEHBMLDWET-UHFFFAOYSA-N
Smiles O=CC1=CCCOC1
InChI
InChI=1S/C6H8O2/c7-4-6-2-1-3-8-5-6/h2,4H,1,3,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O2
Molecular Weight 112.05
AlogP 0.53
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 13417-49-7
NORMAN SUSDAT
PubChem 83423
ChemSpider 75276.0