N,N'-BIS(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)TEREPHTHALDIAMIDE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60220606

Structure

InChI Key SZIMOAXVGHVBAT-UHFFFAOYSA-N
Smiles O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChI
InChI=1S/C36H20N2O6/c39-31-21-7-1-3-9-23(21)33(41)29-25(31)11-5-13-27(29)37-35(43)19-15-17-20(18-16-19)36(44)38-28-14-6-12-26-30(28)34(42)24-10-4-2-8-22(24)32(26)40/h1-18H,(H,37,43)(H,38,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H20N2O6
Molecular Weight 576.13
AlogP 5.74
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 126.48
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 70321-14-1
NORMAN SUSDAT
PubChem 2832182
ChemSpider 2109884.0
CONTENTS