Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 10A7TH6XID
EPA CompTox DTXSID8052358

Structure

InChI Key ITJHALDCYCTNNJ-UHFFFAOYSA-N
Smiles CCc1ccccc1CC(C)(C)C=O
InChI
InChI=1S/C13H18O/c1-4-11-7-5-6-8-12(11)9-13(2,3)10-14/h5-8,10H,4,9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O1
Molecular Weight 190.14
AlogP 3.02
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 67634-14-4
NORMAN SUSDAT
FDA SRS 10A7TH6XID
PubChem 105512
ChemSpider 95150.0