PROPANENITRILE, 3-[[2-CHLORO-4-[(2-CHLORO-4-NITROPHENYL)AZO]PHENYL]AMINO]-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3071771

Structure

InChI Key GXWOMHNHOZYRMF-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(Cl)c(cc1)N=Nc1ccc(NCCC#N)c(Cl)c1
InChI
InChI=1S/C15H11Cl2N5O2/c16-12-8-10(2-4-14(12)19-7-1-6-18)20-21-15-5-3-11(22(23)24)9-13(15)17/h2-5,8-9,19H,1,7H2/b21-20+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11Cl2N5O2
Molecular Weight 363.03
AlogP 5.64
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 103.68
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 68834-00-4
NORMAN SUSDAT
PubChem 111641
ChemSpider 100145.0
CONTENTS