Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40203553

Structure

InChI Key DTALCVXXATYTQJ-UHFFFAOYSA-N
Smiles CC(C)c1ccccc1C=O
InChI
InChI=1S/C10H12O/c1-8(2)10-6-4-3-5-9(10)7-11/h3-8H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O1
Molecular Weight 148.09
AlogP 2.62
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 55012-32-3
NORMAN SUSDAT
PubChem 590536
ChemSpider 513355.0