Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 77MU0P1N8F
EPA CompTox DTXSID20181466

Structure

InChI Key NSENZNPLAVRFMJ-UHFFFAOYSA-N
Smiles CCCCc1cccc(O)c1CCCC
InChI
InChI=1S/C14H22O/c1-3-5-8-12-9-7-11-14(15)13(12)10-6-4-2/h7,9,11,15H,3-6,8,10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O1
Molecular Weight 206.17
AlogP 4.08
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 20.23
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 138151-64-1
NORMAN SUSDAT
FDA SRS 77MU0P1N8F
PubChem 3015343
ChemSpider 2283503.0