Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90164185

Structure

InChI Key PSWHODJVUOXHKA-UHFFFAOYSA-N
Smiles OCCC#CCCC
InChI
InChI=1/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-3,6-7H2,1H3

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 2.0
Polar Surface Area 20.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 14916-79-1
NORMAN SUSDAT
PubChem 84693