Keyword(s): Human Metabolites
Molecule Category Free-form
UNII TE5727VV5N
EPA CompTox DTXSID50974787

Structure

InChI Key SVEBLMFGANLNNQ-UHFFFAOYSA-N
Smiles O=C(OC)C1C(=O)CC(=O)CC1(C)C
InChI
InChI=1/C10H14O4/c1-10(2)5-6(11)4-7(12)8(10)9(13)14-3/h8H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O4
Molecular Weight 198.09
AlogP 0.73
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 60.44
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 59373-32-9
NORMAN SUSDAT
FDA SRS TE5727VV5N
PubChem 101027