Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50885061

Structure

InChI Key QKBBTQJLUGADEG-UHFFFAOYSA-N
Smiles C#CCOC(OCC)C
InChI
InChI=1/C7H12O2/c1-4-6-9-7(3)8-5-2/h1,7H,5-6H2,2-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O2
Molecular Weight 128.08
AlogP 1.02
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 18.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 18669-04-0
NORMAN SUSDAT
PubChem 86774