Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID901000173

Structure

InChI Key SDABEAVZPANNJV-UHFFFAOYSA-N
Smiles O=C1OC(CO)C(C)(C)C1
InChI
InChI=1/C7H12O3/c1-7(2)3-6(9)10-5(7)4-8/h5,8H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O3
Molecular Weight 144.08
AlogP 0.32
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 46.53
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 78984-88-0
NORMAN SUSDAT
PubChem 3018797