Keyword(s): Human Metabolites
Molecule Category Free-form
UNII F22RLS78BD
EPA CompTox DTXSID5060227

Structure

InChI Key GQKZBCPTCWJTAS-UHFFFAOYSA-N
Smiles COCc1ccccc1
InChI
InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10O1
Molecular Weight 122.07
AlogP 1.83
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 538-86-3
NORMAN SUSDAT
FDA SRS F22RLS78BD
PubChem 10869
ChemSpider 21170543.0