Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60233514

Structure

InChI Key BNLAQGDMOYPYQZ-UHFFFAOYSA-N
Smiles CN(CC(=O)O)Cc1c(O)cc2Oc3cc(O)c(CN(C)CC(=O)O)cc3C3(OC(=O)c4ccccc34)c2c1
InChI
InChI=1S/C28H26N2O9/c1-29(13-25(33)34)11-15-7-19-23(9-21(15)31)38-24-10-22(32)16(12-30(2)14-26(35)36)8-20(24)28(19)18-6-4-3-5-17(18)27(37)39-28/h3-10,31-32H,11-14H2,1-2H3,(H,33,34)(H,35,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H26N2O9
Molecular Weight 534.16
AlogP 2.7
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 157.07
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 84522-13-4
NORMAN SUSDAT
PubChem 4168207
ChemSpider 3379736.0