Keyword(s): Human Metabolites
Molecule Category Free-form
UNII PN3TYR6Y45
EPA CompTox DTXSID80194436

Structure

InChI Key SZXVPIADNSVGTK-UHFFFAOYSA-N
Smiles OCCCOCCCOCCCO
InChI
InChI=1S/C9H20O4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h10-11H,1-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H20O4
Molecular Weight 192.14
AlogP 0.17
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 58.92
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 4161-32-4
NORMAN SUSDAT
FDA SRS PN3TYR6Y45
PubChem 77817
ChemSpider 70213.0