Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10183459

Structure

InChI Key XZXFZILEZWXEND-UHFFFAOYSA-N
Smiles CCN(CC)c1cc2c(cc1)C1(N(C(=O)c3ccccc13)c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1O2)N(CC)CC
InChI
InChI=1S/C34H34N4O4/c1-5-35(6-2)25-17-19-29-31(21-25)42-32-22-26(36(7-3)8-4)18-20-30(32)34(29)28-12-10-9-11-27(28)33(39)37(34)23-13-15-24(16-14-23)38(40)41/h9-22H,5-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H34N4O4
Molecular Weight 562.26
AlogP 7.35
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 79.16
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 29199-09-5
NORMAN SUSDAT
PubChem 120150
ChemSpider 107071.0