Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y51U5VJR2A
EPA CompTox DTXSID60210628

Structure

InChI Key BTRPJOHXPQOVLS-UHFFFAOYSA-N
Smiles CCc1c(C)ccc(O)c1
InChI
InChI=1S/C9H12O/c1-3-8-6-9(10)5-4-7(8)2/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 6161-67-7
NORMAN SUSDAT
FDA SRS Y51U5VJR2A
PubChem 80267
ChemSpider 72509.0