Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RZ73CN38JT
EPA CompTox DTXSID10177136

Structure

InChI Key ZFIOOTIKKICLOR-UHFFFAOYSA-N
Smiles CC(=O)Oc1ccc(C)c(C)c1
InChI
InChI=1S/C10H12O2/c1-7-4-5-10(6-8(7)2)12-9(3)11/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O2
Molecular Weight 164.08
AlogP 2.23
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 22618-23-1
NORMAN SUSDAT
FDA SRS RZ73CN38JT
PubChem 89773
ChemSpider 81030.0