SOLVENT RED 8

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID40904371

Structure

InChI Key BYTNPWMCFHMHFB-IVYOCVIQSA-M
Smiles [H+].[Cr-3].CC1=NN(C(=O)[C-]1N=NC1=C([O-])C=C(C=C1)[N+]([O-])=O)C1=CC=CC=C1.CC1=NN(C(=O)[C-]1N=NC1=C([O-])C=C(C=C1)[N+]([O-])=O)C1=CC=CC=C1
InChI
InChI=1S/2C16H12N5O4.Cr/c2*1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-8-7-12(21(24)25)9-14(13)22;/h2*2-9,22H,1H3;/q2*-1;-3/p-1/b2*18-17+;

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H23CrN10O8
Molecular Weight 729.13
AlogP 5.99
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 251.05
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 33270-70-1
NORMAN SUSDAT
PubChem 161768
CONTENTS