Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40979701

Structure

InChI Key YDMUHPNUJGYGMC-UHFFFAOYSA-N
Smiles O=C(OCCOCCOCCO)C(CC)CCCC
InChI
InChI=1/C14H28O5/c1-3-5-6-13(4-2)14(16)19-12-11-18-10-9-17-8-7-15/h13,15H,3-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H28O5
Molecular Weight 276.19
AlogP 1.77
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 64.99
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 63468-14-4
NORMAN SUSDAT
PubChem 3017424