Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4075401

Structure

InChI Key YHBWXWLDOKIVCJ-UHFFFAOYSA-N
Smiles COCCOCCOCC(=O)O
InChI
InChI=1S/C7H14O5/c1-10-2-3-11-4-5-12-6-7(8)9/h2-6H2,1H3,(H,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O5
Molecular Weight 178.08
AlogP -0.25
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 64.99
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 16024-58-1
NORMAN SUSDAT
PubChem 85241
ChemSpider 76874.0