Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00940634

Structure

InChI Key BTBGDFGJZOTWNA-UHFFFAOYSA-N
Smiles O(CC1OC1)CC2OCCC2
InChI
InChI=1/C8H14O3/c1-2-7(10-3-1)4-9-5-8-6-11-8/h7-8H,1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O3
Molecular Weight 158.09
AlogP 0.58
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 30.99
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 19070-63-4
NORMAN SUSDAT
PubChem 86822