Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90187819

Structure

InChI Key LLYXUFQXCNIGDG-UHFFFAOYSA-N
Smiles CCc1cc(C=O)ccc1
InChI
InChI=1S/C9H10O/c1-2-8-4-3-5-9(6-8)7-10/h3-7H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O1
Molecular Weight 134.07
AlogP 2.06
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 34246-54-3
NORMAN SUSDAT
PubChem 118623
ChemSpider 106013.0