Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 81JV9ZYK0D
EPA CompTox DTXSID8073340

Structure

InChI Key NWZIYQNUCXUJJJ-UHFFFAOYSA-N
Smiles CCCCc1ccco1
InChI
InChI=1S/C8H12O/c1-2-3-5-8-6-4-7-9-8/h4,6-7H,2-3,5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12O1
Molecular Weight 124.09
AlogP 2.62
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 13.14
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 4466-24-4
NORMAN SUSDAT
FDA SRS 81JV9ZYK0D
PubChem 20534
ChemSpider 19338.0