Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0WYN389I4N
EPA CompTox DTXSID8060375

Structure

InChI Key DWPLEOPKBWNPQV-UHFFFAOYSA-N
Smiles COc1c(cccc1)C(=O)C
InChI
InChI=1S/C9H10O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O2
Molecular Weight 150.07
AlogP 1.9
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 579-74-8
NORMAN SUSDAT
FDA SRS 0WYN389I4N
PubChem 68481
ChemSpider 70099.0