Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 63AX6O7ZXD
EPA CompTox DTXSID4065107

Structure

InChI Key DPZMVZIQRMVBBW-UHFFFAOYSA-N
Smiles OCCCCCc1ccccc1
InChI
InChI=1S/C11H16O/c12-10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H16O1
Molecular Weight 164.12
AlogP 2.39
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 10521-91-2
NORMAN SUSDAT
FDA SRS 63AX6O7ZXD
PubChem 61523
ChemSpider 55443.0