3-PYRIDINECARBONITRILE, 5-[(2-CYANO-4-NITROPHENYL)AZO]-6-[(2-HYDROXYETHYL)AMINO]-4-METHYL-2-[[3-(2-PHENOXYETHOXY)PROPYL]AMINO]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6070011

Structure

InChI Key BIDDYYRWQMXLEP-UHFFFAOYSA-N
Smiles Cc1c(N=Nc2c(cc(cc2)[N+](=O)[O-])C#N)c(NCCO)nc(NCCCOCCOc2ccccc2)c1C#N
InChI
InChI=1S/C27H28N8O5/c1-19-23(18-29)26(30-10-5-13-39-14-15-40-22-6-3-2-4-7-22)32-27(31-11-12-36)25(19)34-33-24-9-8-21(35(37)38)16-20(24)17-28/h2-4,6-9,16,36H,5,10-15H2,1H3,(H2,30,31,32)/b34-33+

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H28N8O5
Molecular Weight 544.22
AlogP 4.18
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 14.0
Polar Surface Area 194.31
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 63833-78-3
NORMAN SUSDAT
PubChem 114311
ChemSpider 102370.0
CONTENTS