Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Z98H442K3U
EPA CompTox DTXSID10176725

Structure

InChI Key QDQMEHXIUFCIGR-UHFFFAOYSA-N
Smiles CCc1cc(C)c(O)cc1
InChI
InChI=1S/C9H12O/c1-3-8-4-5-9(10)7(2)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 2219-73-0
NORMAN SUSDAT
FDA SRS Z98H442K3U
PubChem 34857
ChemSpider 32079.0