2,2,6-TRIMETHYL-4H-1,3-DIOXIN-4-ONE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PET49NW99A
EPA CompTox DTXSID10202230

Structure

InChI Key XFRBXZCBOYNMJP-UHFFFAOYSA-N
Smiles CC1=CC(=O)OC(C)(C)O1
InChI
InChI=1S/C7H10O3/c1-5-4-6(8)10-7(2,3)9-5/h4H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10O3
Molecular Weight 142.06
AlogP 1.2
Hydrogen Bond Acceptor 3.0
Polar Surface Area 35.53
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 5394-63-8
NORMAN SUSDAT
FDA SRS PET49NW99A
PubChem 79368
ChemSpider 71687.0
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