Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ER249M80U8

Structure

InChI Key OTGRRZBXIQUVOS-UHFFFAOYSA-N
Smiles CC1C(C(=O)C(=C(C1=O)OC)OC)C
InChI
InChI=1S/C10H14O4/c1-5-6(2)8(12)10(14-4)9(13-3)7(5)11/h5-6H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O4
Molecular Weight 198.09
AlogP 0.91
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 4373-40-4
NORMAN SUSDAT
FDA SRS ER249M80U8
PubChem 12310244
ChemSpider 16735685.0