Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JAG4B3CE2J
EPA CompTox DTXSID3068548

Structure

InChI Key YYWNAZJLTICGGQ-UHFFFAOYSA-N
Smiles CC(C)C1=CC(=CC(=O)O1)C
InChI
InChI=1S/C9H12O2/c1-6(2)8-4-7(3)5-9(10)11-8/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O2
Molecular Weight 152.08
AlogP 2.07
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 30.21
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 50405-95-3
NORMAN SUSDAT
FDA SRS JAG4B3CE2J
PubChem 162589
ChemSpider 142746.0