Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SHP5D66GEM
EPA CompTox DTXSID3062025

Structure

InChI Key NEIANUMOAXBNRT-UHFFFAOYSA-N
Smiles Cc1ccc(OC=O)cc1
InChI
InChI=1S/C8H8O2/c1-7-2-4-8(5-3-7)10-6-9/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O2
Molecular Weight 136.05
AlogP 1.53
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1864-97-7
NORMAN SUSDAT
FDA SRS SHP5D66GEM
PubChem 74627
ChemSpider 67202.0