Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TK02T5FJDO
EPA CompTox DTXSID7061510

Structure

InChI Key JHHZQADGLDKIPM-UHFFFAOYSA-N
Smiles CCC/C=C/C(=O)C
InChI
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O1
Molecular Weight 112.09
AlogP 1.93
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 5609-09-6
NORMAN SUSDAT
FDA SRS TK02T5FJDO
PubChem 14243
ChemSpider 21105910.0