Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80192235

Structure

InChI Key NRXFOYAHMBPJEP-UHFFFAOYSA-N
Smiles COC(=O)C(=O)C(C)(C)C
InChI
InChI=1S/C7H12O3/c1-7(2,3)5(8)6(9)10-4/h1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O3
Molecular Weight 144.08
AlogP 0.77
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 43.37
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 38941-46-7
NORMAN SUSDAT
PubChem 3016023
ChemSpider 2284041.0