Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0052673

Structure

InChI Key ZEDGDXNOJMGMMM-UHFFFAOYSA-N
Smiles Cc1ccc(CC=O)cc1C
InChI
InChI=1S/C10H12O/c1-8-3-4-10(5-6-11)7-9(8)2/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 68844-97-3
NORMAN SUSDAT
PubChem 111648
ChemSpider 85879.0