Keyword(s): Human Metabolites
Molecule Category Free-form
UNII I71P5QG20S
EPA CompTox DTXSID80164795

Structure

InChI Key HDNRAPAFJLXKBV-UHFFFAOYSA-N
Smiles CCc1ccc(OC)cc1
InChI
InChI=1S/C9H12O/c1-3-8-4-6-9(10-2)7-5-8/h4-7H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O1
Molecular Weight 136.09
AlogP 2.26
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 1515-95-3
NORMAN SUSDAT
FDA SRS I71P5QG20S
PubChem 73690
ChemSpider 66337.0