Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 3U1AAG3528
EPA CompTox DTXSID5021752

Structure

InChI Key PJGSXYOJTGTZAV-UHFFFAOYSA-N
Smiles CC(=O)C(C)(C)C
InChI
InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O1
Molecular Weight 100.09
AlogP 1.62
Hydrogen Bond Acceptor 1.0
Polar Surface Area 17.07
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 75-97-8
NORMAN SUSDAT
FDA SRS 3U1AAG3528
PubChem 6416
ChemSpider 6176.0