Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10888179

Structure

InChI Key SVXXTRPQQQPJMI-UHFFFAOYSA-N
Smiles O=C(C(=CC1CC2CCC1C2)C)C
InChI
InChI=1/C12H18O/c1-8(9(2)13)5-12-7-10-3-4-11(12)6-10/h5,10-12H,3-4,6-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O
Molecular Weight 178.14
AlogP 2.96
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 72727-67-4
NORMAN SUSDAT
PubChem 175131