Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00239873

Structure

InChI Key ONNBZNJCHJAMQS-SSDOTTSWSA-N
Smiles C[C@@H](CCC=O)C=C
InChI
InChI=1S/C7H12O/c1-3-7(2)5-4-6-8/h3,6-7H,1,4-5H2,2H3/t7-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O1
Molecular Weight 112.09
AlogP 1.79
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 93904-58-6
NORMAN SUSDAT
PubChem 11029793
ChemSpider 2285141.0