Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80191389

Structure

InChI Key LPDJHUUWTGXTCU-UHFFFAOYSA-N
Smiles CCC(=O)c1cc(OC)ccc1
InChI
InChI=1S/C10H12O2/c1-3-10(11)8-5-4-6-9(7-8)12-2/h4-7H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O2
Molecular Weight 164.08
AlogP 2.29
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 26.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 37951-49-8
NORMAN SUSDAT
PubChem 584765
ChemSpider 185858.0