ACETAMIDE, N-[5-[[2-(ACETYLOXY)ETHYL](PHENYLMETHYL)AMINO]-2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-4-METHOXYPHENYL]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9066049

Structure

InChI Key DFAKODSMQXHLIH-UHFFFAOYSA-N
Smiles COc1cc(N=Nc2c(Cl)cc(cc2[N+](=O)[O-])[N+](=O)[O-])c(NC(=O)C)cc1N(CCOC(=O)C)Cc1ccccc1
InChI
InChI=1S/C26H25ClN6O8/c1-16(34)28-21-13-23(31(9-10-41-17(2)35)15-18-7-5-4-6-8-18)25(40-3)14-22(21)29-30-26-20(27)11-19(32(36)37)12-24(26)33(38)39/h4-8,11-14H,9-10,15H2,1-3H3,(H,28,34)/b30-29+

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H25Cl1N6O8
Molecular Weight 584.14
AlogP 6.76
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 12.0
Polar Surface Area 182.36
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 16421-40-2
NORMAN SUSDAT
PubChem 85408
ChemSpider 21160472.0
CONTENTS