Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4052631

Structure

InChI Key UBALJTRHSDXCPY-WAPJZHGLSA-N
Smiles C/C=C1/CC2CC1C3CCCOC23
InChI
InChI=1S/C12H18O/c1-2-8-6-9-7-11(8)10-4-3-5-13-12(9)10/h2,9-12H,3-7H2,1H3/b8-2-

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O1
Molecular Weight 178.14
AlogP 2.77
Hydrogen Bond Acceptor 1.0
Polar Surface Area 9.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 93939-86-7
NORMAN SUSDAT
PubChem 6441164
ChemSpider 20144552.0