ACETAMIDE, N,N'-(9,10-DIHYDRO-4,8-DINITRO-9,10-DIOXO-1,5-ANTHRACENEDIYL)BIS-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8068048

Structure

InChI Key MTDCGWVJCYAZBO-UHFFFAOYSA-N
Smiles CC(=O)Nc1ccc(c2c1C(=O)c1c(ccc(NC(=O)C)c1C2=O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H12N4O8/c1-7(23)19-9-3-5-11(21(27)28)15-13(9)17(25)16-12(22(29)30)6-4-10(20-8(2)24)14(16)18(15)26/h3-6H,1-2H3,(H,19,23)(H,20,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H12N4O8
Molecular Weight 412.07
AlogP 3.49
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 185.6
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 37686-98-9
NORMAN SUSDAT
PubChem 5490175
ChemSpider 4590289.0
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