Keyword(s): Drinking Water Chemicals
Molecule Category Free-form
EPA CompTox DTXSID50870098

Structure

InChI Key IIXYXWPAODWTJR-UHFFFAOYSA-N
Smiles CCOC(=O)CC(C(=O)OCC)NCCCC(C)CNC(CC(=O)OCC)C(=O)OCC
InChI
InChI=1S/C22H40N2O8/c1-6-29-19(25)13-17(21(27)31-8-3)23-12-10-11-16(5)15-24-18(22(28)32-9-4)14-20(26)30-7-2/h16-18,23-24H,6-15H2,1-5H3/t16-,17+,18+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H40N2O8
Molecular Weight 460.28
AlogP 1.35
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 18.0
Polar Surface Area 129.26
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 168253-59-6
NORMAN SUSDAT
PubChem 59677930
ChemSpider 23350034.0