Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7371A7GT6E
EPA CompTox DTXSID3047055

Structure

InChI Key GYUZHTWCNKINPY-UHFFFAOYSA-N
Smiles CC1CCC2(O1)C(=CCCC2(C)C)C
InChI
InChI=1S/C13H22O/c1-10-6-5-8-12(3,4)13(10)9-7-11(2)14-13/h6,11H,5,7-9H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H22O1
Molecular Weight 194.17
AlogP 3.69
Hydrogen Bond Acceptor 1.0
Polar Surface Area 9.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 36431-72-8
NORMAN SUSDAT
FDA SRS 7371A7GT6E
PubChem 61953
ChemSpider 55810.0