Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZEP4GBV2LF
EPA CompTox DTXSID90233547

Structure

InChI Key QFZQJMRTQPNEEZ-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)C(=O)Nc1c2C(=O)c3c(O)ccc(NC(=O)c4ccc(C)cc4)c3C(=O)c2c(O)cc1
InChI
InChI=1S/C30H22N2O6/c1-15-3-7-17(8-4-15)29(37)31-19-11-13-21(33)25-23(19)27(35)26-22(34)14-12-20(24(26)28(25)36)32-30(38)18-9-5-16(2)6-10-18/h3-14,33-34H,1-2H3,(H,31,37)(H,32,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H22N2O6
Molecular Weight 506.15
AlogP 4.99
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 132.8
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 84559-87-5
NORMAN SUSDAT
FDA SRS ZEP4GBV2LF
PubChem 56842568
ChemSpider 21164238.0