Keyword(s): Human Metabolites
Molecule Category Free-form
UNII S9AO74KS0M
EPA CompTox DTXSID20178472

Structure

InChI Key LSAGWGNECLEVPE-UHFFFAOYSA-N
Smiles COC(=O)Cc1ccc(C)cc1
InChI
InChI=1S/C10H12O2/c1-8-3-5-9(6-4-8)7-10(11)12-2/h3-6H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O2
Molecular Weight 164.08
AlogP 1.71
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 23786-13-2
NORMAN SUSDAT
FDA SRS S9AO74KS0M
PubChem 90265
ChemSpider 67733.0