BENZAMIDE, N,N'-[(9,10-DIHYDRO-2-METHYL-9,10-DIOXO-1,4-ANTHRACENEDIYL)BIS[IMINO(9,10-DIHYDRO-9,10-DIOXO-4,1-ANTHRACENEDIYL)]]BIS-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7072046

Structure

InChI Key WXSGENSDDSFVKZ-UHFFFAOYSA-N
Smiles Cc1cc(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(NC(=O)c3ccccc3)cc2)c2C(=O)c3c(cccc3)C(=O)c2c1Nc1c2C(=O)c3c(cccc3)C(=O)c2c(NC(=O)c2ccccc2)cc1
InChI
InChI=1S/C57H34N4O8/c1-29-28-42(58-38-24-26-40(60-56(68)30-14-4-2-5-15-30)45-43(38)50(62)32-18-8-10-20-34(32)52(45)64)47-48(55(67)37-23-13-12-22-36(37)54(47)66)49(29)59-39-25-27-41(61-57(69)31-16-6-3-7-17-31)46-44(39)51(63)33-19-9-11-21-35(33)53(46)65/h2-28,58-59H,1H3,(H,60,68)(H,61,69)

Physicochemical Descriptors

Property Name Value
Molecular Formula C57H34N4O8
Molecular Weight 902.24
AlogP 11.08
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 191.66
Heavy Atoms 69.0

Cross References

Resources Reference
CAS NUMBER 70210-16-1
NORMAN SUSDAT
PubChem 16131247
ChemSpider 17287957.0
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