Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 0VRQ7LSC5D
EPA CompTox DTXSID70196060

Structure

InChI Key QOUVUDUTJPGJNG-UHFFFAOYSA-N
Smiles CC(C)C(=C)C=O
InChI
InChI=1S/C6H10O/c1-5(2)6(3)4-7/h4-5H,3H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O1
Molecular Weight 98.07
AlogP 1.4
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Heavy Atoms 7.0

Cross References

Resources Reference
CAS NUMBER 4417-80-5
NORMAN SUSDAT
FDA SRS 0VRQ7LSC5D
PubChem 78131
ChemSpider 70508.0