TRISODIUM 3-[(2-CHLORO-4-NITROPHENYL)AZO]-5-[[2,4-DIHYDROXY-5-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AZO]-4-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key BRWNZTIAGONBGF-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C3C(N=NC4=CC(N=NC5=CC=C(C=C5)NC6=CC=C(C=C6S(=O)(=O)[O-])[N+](=O)[O-])=C(O)C=C4O)=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C(Cl)=C1
InChI
InChI=1/C34H22ClN9O16S3.3Na/c35-22-11-19(43(48)49)5-7-23(22)38-42-33-31(63(58,59)60)10-16-9-21(61(52,53)54)13-27(32(16)34(33)47)41-40-26-14-25(28(45)15-29(26)46)39-37-18-3-1-17(2-4-18)36-24-8-6-20(44(50)51)12-30(24)62(55,56)57;;;/h1-15,36,45-47H,(H,52,53,54)(H,55,56,57)(H,58,59,60);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H24ClN9O16S3
Molecular Weight 1008.95
AlogP -1.73
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 404.76
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 85391-42-0
NORMAN SUSDAT
PubChem 135854076
CONTENTS