Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 76F73P1ELR
EPA CompTox DTXSID00862741

Structure

InChI Key FDSNFOIVNIUNDP-UHFFFAOYSA-N
Smiles CC1=CC(C)(C)C(CC1)C=O
InChI
InChI=1S/C10H16O/c1-8-4-5-9(7-11)10(2,3)6-8/h6-7,9H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H16O1
Molecular Weight 152.12
AlogP 2.57
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1726-47-2
NORMAN SUSDAT
FDA SRS 76F73P1ELR