Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UZM5QH16YW
EPA CompTox DTXSID6033241

Structure

InChI Key AKGGYBADQZYZPD-UHFFFAOYSA-N
Smiles CC(=O)CCc1ccccc1
InChI
InChI=1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O1
Molecular Weight 148.09
AlogP 2.21
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2550-26-7
NORMAN SUSDAT
FDA SRS UZM5QH16YW
PubChem 17355
ChemSpider 16422.0