acid blue 113 free acid (Q27266374)

8-Anilino-5-[(E)-{4-[(E)-(3-sulfophenyl)diazenyl]-1-naphthyl}diazenyl]-1-naphthalenesulfonic acid (English)

14 October 2016

chemical formula

C₃₂H₂₃N₅O₆S₂

0 references

canonical SMILES

C1=CC=C(C=C1)NC2=CC=C(C3=C2C(=CC=C3)S(=O)(=O)O)N=NC4=CC=C(C5=C4C=CC=C5)N=NC6=CC=CC(=C6)S(=O)(=O)O

1 reference

acid blue 113 free acid (English)

14 October 2016

isomeric SMILES

C1=CC=C(C=C1)NC2=CC=C(C3=C2C(=CC=C3)S(=O)(=O)O)/N=N/C4=CC=C(C5=C4C=CC=C5)/N=N/C6=CC=CC(=C6)S(=O)(=O)O

1 reference

acid blue 113 free acid (English)

InChI=1S/C32H23N5O6S2/c38-44(39,40)23-11-6-10-22(20-23)34-35-27-16-17-28(25-13-5-4-12-24(25)27)36-37-29-18-19-30(33-21-8-2-1-3-9-21)32-26(29)14-7-15-31(32)45(41,42)43/h1-20,33H,(H,38,39,40)(H,41,42,43)/b35-34+,37-36+

14 October 2016

Identifiers

InChI

1 reference

acid blue 113 free acid (English)

DJRZPZBRKRAGBD-XGMUGIETSA-N

14 October 2016

InChIKey

1 reference

acid blue 113 free acid (English)

14 October 2016

1 reference

acid blue 113 free acid (English)

14 October 2016

1 reference

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

8-Anilino-5-[(E)-{4-[(E)-(3-sulfophenyl)diazenyl]-1-naphthyl}diazenyl]-1-naphthalenesulfonic acid (English)

14 October 2016

1 reference

DSSTOX compound identifier

DTXCID1025069

0 references

EC number

246-448-2

1 reference

acid blue 113 free acid (English)

ECHA Substance Infocard ID

14 October 2016

100.042.211

1 reference

ECHA Substance Infocard database

ECHA Substance Infocard ID

100.042.211

27 December 2018

AICS Chemical ID (BEING DELETED)

8-(phenylamino)-5-[[4-[(3-sulphophenyl)azo]-1-naphthyl]azo]naphthalene-1-sulphonic acid (English)

quotation

CAS no.: 24758-50-7 (English)

0 references

1 reference

Medical Subject Headings

14 March 2018

1 reference

acid blue 113 free acid (English)