Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1F9715415C
EPA CompTox DTXSID30207025

Structure

InChI Key PAMQYEWNNPDBLM-UHFFFAOYSA-N
Smiles CCCCOC(=O)c1ccco1
InChI
InChI=1S/C9H12O3/c1-2-3-6-12-9(10)8-5-4-7-11-8/h4-5,7H,2-3,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12O3
Molecular Weight 168.08
AlogP 2.24
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 39.44
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 583-33-5
NORMAN SUSDAT
FDA SRS 1F9715415C
PubChem 11409
ChemSpider 10931.0