Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10955698

Structure

InChI Key RVKCEMGSOAGADA-UHFFFAOYSA-N
Smiles OC(OCC(C)C)CC
InChI
InChI=1/C7H16O2/c1-4-7(8)9-5-6(2)3/h6-8H,4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H16O2
Molecular Weight 132.12
AlogP 1.39
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 29.46
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 34150-35-1
NORMAN SUSDAT
PubChem 23434436