Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50941570

Structure

InChI Key CXVIEBMEWKSONY-UHFFFAOYSA-N
Smiles OC(C)CC#CCC
InChI
InChI=1/C7H12O/c1-3-4-5-6-7(2)8/h7-8H,3,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H12O
Molecular Weight 112.09
AlogP 1.17
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 19781-81-8
NORMAN SUSDAT
PubChem 89225