Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20891659

Structure

InChI Key RRPVDZMCSBPRCV-UHFFFAOYSA-N
Smiles O=C(OC)CCCCCCc1ccc(OCCOCCO)cc1
InChI
InChI=1S/C18H28O5/c1-21-18(20)7-5-3-2-4-6-16-8-10-17(11-9-16)23-15-14-22-13-12-19/h8-11,19H,2-7,12-15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H28O5
Molecular Weight 324.19
AlogP 2.74
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 13.0
Polar Surface Area 64.99
Heavy Atoms 23.0

Cross References

Resources Reference
NORMAN SUSDAT