Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00963409

Structure

InChI Key OZLNNOCQVCYYJA-UHFFFAOYSA-N
Smiles O(CCCC)C1OC1
InChI
InChI=1/C6H12O2/c1-2-3-4-7-6-5-8-6/h6H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O2
Molecular Weight 116.08
AlogP 1.16
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 21.76
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 45631-61-6
NORMAN SUSDAT
PubChem 5743484