Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XLY51T1RSZ
EPA CompTox DTXSID20178699

Structure

InChI Key NLMDJJTUQPXZFG-UHFFFAOYSA-N
Smiles C1COCCOCC[NH2+]CCOCCOCC[NH2+]1
InChI
InChI=1S/C12H26N2O4/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1/h13-14H,1-12H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H26N2O4
Molecular Weight 262.19
AlogP -0.75
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Polar Surface Area 60.98
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 23978-55-4
NORMAN SUSDAT
FDA SRS XLY51T1RSZ
PubChem 72805
ChemSpider 65641.0