Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R6V9A28YP8
EPA CompTox DTXSID50174462

Structure

InChI Key ODRGILDUWDVBJX-UHFFFAOYSA-N
Smiles CCOC(=O)C(C)(CC)C(=O)OCC
InChI
InChI=1S/C10H18O4/c1-5-10(4,8(11)13-6-2)9(12)14-7-3/h5-7H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O4
Molecular Weight 202.12
AlogP 1.53
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 52.6
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 2049-70-9
NORMAN SUSDAT
FDA SRS R6V9A28YP8
PubChem 16293
ChemSpider 12426.0