Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6738CF9Z8V
EPA CompTox DTXSID2068056

Structure

InChI Key MQESVSITPLILCO-UHFFFAOYSA-N
Smiles CCCCc1ccc(cc1)C(=O)C
InChI
InChI=1S/C12H16O/c1-3-4-5-11-6-8-12(9-7-11)10(2)13/h6-9H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O1
Molecular Weight 176.12
AlogP 3.23
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 37920-25-5
NORMAN SUSDAT
FDA SRS 6738CF9Z8V
PubChem 123470
ChemSpider 106327.0