1H-BENZ[DE]ISOQUINOLINE-1,3(2H)-DIONE, 2-[2-(2-ETHOXYETHOXY)ETHYL]-6-HYDROXY-5-[(2-METHYL-4-NITROPHENYL)AZO]-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2069074

Structure

InChI Key LBTJLLHSDMFUTN-UHFFFAOYSA-N
Smiles CCOCCOCCn1c(=O)c2cccc3c2c(c/c(=N/Nc2c(C)cc(cc2)[N+](=O)[O-])/c3=O)c1=O
InChI
InChI=1S/C25H24N4O7/c1-3-35-11-12-36-10-9-28-24(31)18-6-4-5-17-22(18)19(25(28)32)14-21(23(17)30)27-26-20-8-7-16(29(33)34)13-15(20)2/h4-8,13-14,26H,3,9-12H2,1-2H3/b27-21-

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H24N4O7
Molecular Weight 492.16
AlogP 2.99
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 140.44
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 55993-15-2
NORMAN SUSDAT
ChemSpider 7850534.0
CONTENTS