Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3071064

Structure

InChI Key OVRAXHLRVJRNPG-UHFFFAOYSA-N
Smiles Cc1ccc(CC=O)c(C)c1
InChI
InChI=1S/C10H12O/c1-8-3-4-10(5-6-11)9(2)7-8/h3-4,6-7H,5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O1
Molecular Weight 148.09
AlogP 2.04
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 68083-55-6
NORMAN SUSDAT
PubChem 106522
ChemSpider 85855.0