Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 186I11WB5B
EPA CompTox DTXSID3047059

Structure

InChI Key FFSAXUULYPJSKH-UHFFFAOYSA-N
Smiles CCCC(=O)c1ccccc1
InChI
InChI=1S/C10H12O/c1-2-6-10(11)9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O1
Molecular Weight 148.09
AlogP 2.67
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 495-40-9
NORMAN SUSDAT
FDA SRS 186I11WB5B
PubChem 10315
ChemSpider 9893.0