Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3VX2UA4ECV
EPA CompTox DTXSID10188565

Structure

InChI Key VEYCCHNUJNXSRR-UHFFFAOYSA-N
Smiles CC(=O)CCc1c2ccccc2ccc1
InChI
InChI=1S/C14H14O/c1-11(15)9-10-13-7-4-6-12-5-2-3-8-14(12)13/h2-8H,9-10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H14O1
Molecular Weight 198.1
AlogP 3.36
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 3506-84-1
NORMAN SUSDAT
FDA SRS 3VX2UA4ECV
PubChem 77043
ChemSpider 69489.0