Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JZ7GFC4MN9
EPA CompTox DTXSID4060733

Structure

InChI Key UALKQROXOHJHFG-UHFFFAOYSA-N
Smiles CCOc1cc(C)ccc1
InChI
InChI=1S/C9H12O/c1-3-10-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O1
Molecular Weight 136.09
AlogP 2.39
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 9.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 621-32-9
NORMAN SUSDAT
FDA SRS JZ7GFC4MN9
PubChem 69305
ChemSpider 62516.0