Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40964859

Structure

InChI Key INVRLGIKFANLFP-UHFFFAOYSA-N
Smiles OCC1OC(OC1CO)(C)C
InChI
InChI=1/C7H14O4/c1-7(2)10-5(3-8)6(4-9)11-7/h5-6,8-9H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O4
Molecular Weight 162.09
AlogP -0.51
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 58.92
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 50622-09-8
NORMAN SUSDAT
PubChem 318275