Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID601005574

Structure

InChI Key QUDBAGFQCACQMZ-UHFFFAOYSA-N
Smiles O=CC(=C)C(C)C(C)C
InChI
InChI=1/C8H14O/c1-6(2)8(4)7(3)5-9/h5-6,8H,3H2,1-2,4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O
Molecular Weight 126.1
AlogP 2.03
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 85153-28-2
NORMAN SUSDAT
PubChem 3020423