Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID501003482

Structure

InChI Key CVSNPQYKVMHXNP-UHFFFAOYSA-N
Smiles O=CC(=C)C(C=1C=CC=CC1)(C)C
InChI
InChI=1/C12H14O/c1-10(9-13)12(2,3)11-7-5-4-6-8-11/h4-9H,1H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O
Molecular Weight 174.1
AlogP 2.72
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 83498-24-2
NORMAN SUSDAT