Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40989865

Structure

InChI Key ZCTCHUYEFFCKCW-UHFFFAOYSA-N
Smiles C(#CCOCCC)COCCC
InChI
InChI=1/C10H18O2/c1-3-7-11-9-5-6-10-12-8-4-2/h3-4,7-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O2
Molecular Weight 170.13
AlogP 1.84
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 18.46
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 69704-27-4
NORMAN SUSDAT
PubChem 3017958