PROPANAMIDE, N-[2-[(2-CHLORO-4,6-DINITROPHENYL)AZO]-5-[[2-(2-CYANOETHOXY)ETHYL]AMINO]-4-METHOXYPHENYL]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2070471

Structure

InChI Key BTZJHLSNGVJBBH-UHFFFAOYSA-N
Smiles CCC(=O)Nc1c(cc(OC)c(NCCOCCC#N)c1)N=Nc1c(Cl)cc(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C21H22ClN7O7/c1-3-20(30)25-15-11-17(24-6-8-36-7-4-5-23)19(35-2)12-16(15)26-27-21-14(22)9-13(28(31)32)10-18(21)29(33)34/h9-12,24H,3-4,6-8H2,1-2H3,(H,25,30)/b27-26+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22Cl1N7O7
Molecular Weight 519.13
AlogP 5.92
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 197.87
Heavy Atoms 36.0

Cross References

Resources Reference
CAS NUMBER 66693-27-4
NORMAN SUSDAT
PubChem 105378
ChemSpider 95041.0
CONTENTS