Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 277PHG0V74
EPA CompTox DTXSID40168597

Structure

InChI Key AYGDIAGADYTJRY-UHFFFAOYSA-N
Smiles CCc1cc(O)c(C)cc1
InChI
InChI=1S/C9H12O/c1-3-8-5-4-7(2)9(10)6-8/h4-6,10H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O1
Molecular Weight 136.09
AlogP 2.26
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 1687-65-6
NORMAN SUSDAT
FDA SRS 277PHG0V74
PubChem 74316
ChemSpider 66914.0