Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4M4NPR5VGD
EPA CompTox DTXSID3047681

Structure

InChI Key KVFQMAZOBTXCAZ-UHFFFAOYSA-N
Smiles CCC(=O)C(=O)CC
InChI
InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O2
Molecular Weight 114.07
AlogP 0.94
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 34.14
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 4437-51-8
NORMAN SUSDAT
FDA SRS 4M4NPR5VGD
PubChem 62539
ChemSpider 56310.0