Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068554

Structure

InChI Key KTLYRPBETGHXQC-UHFFFAOYSA-N
Smiles F[B-](F)(F)F.CCCCOc1cc([N+]#N)c(OCCCC)cc1N1CCOCC1
InChI
InChI=1S/C18H28N3O3/c1-3-5-9-23-17-14-16(21-7-11-22-12-8-21)18(13-15(17)20-19)24-10-6-4-2/h13-14H,3-12H2,1-2H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H28N3O3
Molecular Weight 334.21
AlogP 4.37
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 9.0
Polar Surface Area 59.08
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 50543-78-7
NORMAN SUSDAT
PubChem 170854
ChemSpider 149375.0