Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80989864

Structure

InChI Key HCWMOGDFRDCBQN-UHFFFAOYSA-N
Smiles OCC#CCOCCC
InChI
InChI=1/C7H12O2/c1-2-6-9-7-4-3-5-8/h8H,2,5-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 0.41
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 29.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 69704-26-3
NORMAN SUSDAT
PubChem 3017957