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

Structure

InChI Key INVRLGIKFANLFP-PHDIDXHHSA-N
Smiles CC1(C)O[C@H](CO)[C@@H](CO)O1
InChI
InChI=1S/C7H14O4/c1-7(2)10-5(3-8)6(4-9)11-7/h5-6,8-9H,3-4H2,1-2H3/t5-,6-/m1/s1

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 73346-74-4
NORMAN SUSDAT