Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80229333

Structure

InChI Key LSKTUJWYWKWXJP-KJCFRMDSSA-N
Smiles OCC(O)C(O)C(O)C(O)C(=O)NCCCCCCNC(=O)C(O)C(O)C(O)C(O)CO
InChI
InChI=1S/C18H36N2O12/c21-7-9(23)11(25)13(27)15(29)17(31)19-5-3-1-2-4-6-20-18(32)16(30)14(28)12(26)10(24)8-22/h9-16,21-30H,1-8H2,(H,19,31)(H,20,32)/t9-,10-,11-,12+,13+,14-,15-,16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H36N2O12
Molecular Weight 472.23
AlogP -4.67
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 17.0
Polar Surface Area 267.48
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 78841-03-9
NORMAN SUSDAT
PubChem 10322568
ChemSpider 8498032.0