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

Structure

InChI Key WZGADLPIFFITSG-UHFFFAOYSA-N
Smiles C#CCOCC(O)CO
InChI
InChI=1/C6H10O3/c1-2-3-9-5-6(8)4-7/h1,6-8H,3-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H10O3
Molecular Weight 130.06
AlogP -1.01
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 49.69
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 13580-38-6
NORMAN SUSDAT
PubChem 99775