Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2GU8ASY2TF
EPA CompTox DTXSID20207716

Structure

InChI Key VYHIWVYNVGQASJ-UHFFFAOYSA-N
Smiles CCC(=O)CCCc1ccccc1
InChI
InChI=1S/C12H16O/c1-2-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O1
Molecular Weight 176.12
AlogP 2.99
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 58977-36-9
NORMAN SUSDAT
FDA SRS 2GU8ASY2TF
PubChem 100910
ChemSpider 91172.0