Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 964JP0ZZRG
EPA CompTox DTXSID4025668

Structure

InChI Key QSSJZLPUHJDYKF-UHFFFAOYSA-N
Smiles COC(=O)c1ccc(C)cc1
InChI
InChI=1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O2
Molecular Weight 150.07
AlogP 1.78
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 99-75-2
NORMAN SUSDAT
FDA SRS 964JP0ZZRG
PubChem 7455
ChemSpider 7175.0