Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L8MK9B9DQV
EPA CompTox DTXSID50162849

Structure

InChI Key RNKXUVJWMOMTHV-UHFFFAOYSA-N
Smiles OCC1=COC=C1CO
InChI
InChI=1/C6H8O3/c7-1-5-3-9-4-6(5)2-8/h3-4,7-8H,1-2H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8O3
Molecular Weight 128.05
AlogP 0.26
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 53.6
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 14496-24-3
NORMAN SUSDAT
FDA SRS L8MK9B9DQV
PubChem 84477