Keyword(s): Human Metabolites
Molecule Category Free-form
UNII YGD1BH6T9S
EPA CompTox DTXSID801315642

Structure

InChI Key RTYRONIMTRDBLT-UHFFFAOYSA-N
Smiles C/C=C/CCC(=O)C
InChI
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h3-4H,5-6H2,1-2H3/b4-3+

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 1071-94-9
NORMAN SUSDAT
FDA SRS YGD1BH6T9S
PubChem 23178
ChemSpider 21687.0