Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4006BCR8NJ
EPA CompTox DTXSID70865805

Structure

InChI Key IDMYDMZQNZFFBK-UHFFFAOYSA-N
Smiles CCCCOc1c(OC)cc(cc1OC)C(=O)OCCN2CCCC2
InChI
InChI=1S/C19H29NO5/c1-4-5-11-24-18-16(22-2)13-15(14-17(18)23-3)19(21)25-12-10-20-8-6-7-9-20/h13-14H,4-12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H29N1O5
Molecular Weight 351.2
AlogP 3.14
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 10.0
Polar Surface Area 57.23
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 36121-13-8
NORMAN SUSDAT
FDA SRS 4006BCR8NJ