Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Q8568Q3FE3
EPA CompTox DTXSID90182182

Structure

InChI Key NFZZBMGYMUGQBI-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)C(=O)C1CCCCC1
InChI
InChI=1S/C14H18O/c1-11-7-9-13(10-8-11)14(15)12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18O1
Molecular Weight 202.14
AlogP 3.76
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 2789-44-8
NORMAN SUSDAT
FDA SRS Q8568Q3FE3
PubChem 76035
ChemSpider 68530.0