Keyword(s): Human Metabolites
Molecule Category Free-form
UNII RMU9T63UW8
EPA CompTox DTXSID00149983

Structure

InChI Key IVFJPARIJHUGPZ-UHFFFAOYSA-N
Smiles CCc1c(C)c(O)ccc1
InChI
InChI=1S/C9H12O/c1-3-8-5-4-6-9(10)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 1123-73-5
NORMAN SUSDAT
FDA SRS RMU9T63UW8
PubChem 34858
ChemSpider 32080.0