Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5059587

Structure

InChI Key HZCNWAWXJDZEHZ-UHFFFAOYSA-N
Smiles O=C(Nc1cccc2c1C(=O)c1cccc(Nc3c4C(=O)c5c(cccc5)C(=O)c4c(NC(=O)c4ccccc4)cc3)c1C2=O)c1ccccc1
InChI
InChI=1S/C42H25N3O6/c46-37-25-15-7-8-16-26(25)38(47)36-32(45-42(51)24-13-5-2-6-14-24)22-21-31(35(36)37)43-29-19-9-17-27-33(29)39(48)28-18-10-20-30(34(28)40(27)49)44-41(50)23-11-3-1-4-12-23/h1-22,43H,(H,44,50)(H,45,51)

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H25N3O6
Molecular Weight 667.17
AlogP 8.25
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 145.49
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 128-89-2
NORMAN SUSDAT
PubChem 5354981
ChemSpider 29147.0