Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U29JG7P7SZ
EPA CompTox DTXSID0063993

Structure

InChI Key YYLCJWIQUFHYMY-UHFFFAOYSA-N
Smiles CCCCOc1ccc(cc1)C(=O)C
InChI
InChI=1S/C12H16O2/c1-3-4-9-14-12-7-5-11(6-8-12)10(2)13/h5-8H,3-4,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O2
Molecular Weight 192.12
AlogP 3.07
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 5736-89-0
NORMAN SUSDAT
FDA SRS U29JG7P7SZ
PubChem 79814
ChemSpider 72107.0