Consensus flow list

Identity

Type
Chemical salt
CAS
70236-60-1
EC
274-490-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Disodium [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3h-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-)-

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XADFWTRRHPHSHJ-UHFFFAOYSA-I, YMLIEMXRODYLBR-UHFFFAOYSA-I
InChI2D string chemrof:inchi2d_string InChI=1S/C20H13N3O7S.C16H13N5O4.Cr.2Na/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;;;/h1-10,24-25H,(H,28,29,30);2-9H,1H3,(H2,17,18,19,22,23);;;/q;;+3;2*+1/p-5, InChI=1S/C20H15N3O8S.C16H13N5O4.Cr.2Na/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31-32(28,29)30;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;;;/h1-4,6-10,19,24-25H,5H2,(H,28,29,30);2-9,22-23H,1H3;;;/q;;+3;2*+1/p-5
IUPAC name chemrof:IUPAC_name chromic;disodium;2-(3-methyl-5-oxo-1-phenyl-pyrazol-2-id-4-yl)azo-4-nitro-phenolate;7-nitro-3-oxido-4-[(2-oxido-1-naphthyl)azo]naphthalene-1-sulfonate, chromic;disodium;2-[(5-keto-3-methyl-1-phenyl-3-pyrazolin-2-id-4-yl)azo]-4-nitro-phenolate;7-nitro-3-oxido-4-[(2-oxido-1-naphthyl)azo]naphthalene-1-sulfonate, chromic;disodium;3-methyl-4-(5-nitro-2-oxido-phenyl)azo-1-phenyl-pyrazol-5-olate;[7-nitro-3-oxido-4-[(2-oxido-1,4-dihydronaphthalen-1-yl)azo]-1-naphthyl] sulfate, disodium;chromium(3+);2-[(3-methyl-5-oxidanylidene-1-phenyl-pyrazol-2-id-4-yl)diazenyl]-4-nitro-phenolate;7-nitro-3-oxidanidyl-4-[(2-oxidanidylnaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate, disodium;chromium(3+);2-[(3-methyl-5-oxo-1-phenyl-4-pyrazol-2-idyl)azo]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxido-1-naphthalenyl)azo]-1-naphthalenesulfonate, disodium;chromium(3+);2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate, disodium;chromium(3+);3-methyl-4-(5-nitro-2-oxidophenyl)azo-1-phenyl-5-pyrazololate;[7-nitro-3-oxido-4-[(2-oxido-1,4-dihydronaphthalen-1-yl)azo]-1-naphthalenyl] sulfate, disodium;chromium(3+);3-methyl-4-[(5-nitro-2-oxidanidyl-phenyl)diazenyl]-1-phenyl-pyrazol-5-olate;[7-nitro-3-oxidanidyl-4-[(2-oxidanidyl-1,4-dihydronaphthalen-1-yl)diazenyl]naphthalen-1-yl] sulfate, disodium;chromium(3+);3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate;[7-nitro-3-oxido-4-[(2-oxido-1,4-dihydronaphthalen-1-yl)diazenyl]naphthalen-1-yl] sulfate
Molecular formula chemrof:molecular_formula C36H21CrN8Na2O11S, C36H23CrN8Na2O12S
SMILES string chemrof:smiles_string CC1=C(C(=O)N([N-]1)C2=CC=CC=C2)N=NC3=C(C=CC(=C3)[N+](=O)[O-])[O-].C1=CC=C2C(=C1)C=CC(=C2N=NC3=C4C=CC(=CC4=C(C=C3[O-])S(=O)(=O)[O-])[N+](=O)[O-])[O-].[Na+].[Na+].[Cr+3], CC1=NN(C(=C1N=NC2=C(C=CC(=C2)[N+](=O)[O-])[O-])[O-])C3=CC=CC=C3.C1C=C(C(C2=CC=CC=C21)N=NC3=C4C=CC(=CC4=C(C=C3[O-])OS(=O)(=O)[O-])[N+](=O)[O-])[O-].[Na+].[Na+].[Cr+3]

Known URLs

4

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=70236-60-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.067.697 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/138395117 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/156025055 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
cae1fc2e-386f-48e8-a16e-7fe72a85c3d9 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
bcb86a1e-58e3-438b-8363-8100c6892600 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
b8ddd8f7-0037-4d68-9d8f-a1b81f4175e3 Environmental → Air → Indoor EF 3.1 kg 4
d94e25e4-dd06-4206-9171-a215d8aedf6d Environmental → Air → Long-term EF 3.1 kg 0
f0fde93a-37d4-4a87-a7e3-ccd359d07c8a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
dfa9f8ff-dd75-48f9-a973-12a8a1dac91e Environmental → Air → Unknown EF 3.1 kg 4
ad5bf8fd-2992-40d5-84bf-189f6aeb56be Environmental → Ground → Agricultural EF 3.1 kg 4
e9c3b1ec-ae9a-4766-92eb-3bc9c67a378c Environmental → Ground → Non-agricultural EF 3.1 kg 4
3eee2df0-6f26-45cb-aa0e-10b99e2cc627 Environmental → Ground → Unknown EF 3.1 kg 4
559a2b2c-b670-4537-9e82-936d28e9aaaa Environmental → Water → Long-term EF 3.1 kg 0
d742a048-6d46-4acf-8d39-093742ef82b9 Environmental → Water → Ocean EF 3.1 kg 2
aea163f9-d469-4502-a279-3fe892a5f5cc Environmental → Water → Surface water EF 3.1 kg 4
4ac1b5fa-b398-4619-a548-a3ccd18548fb Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-a11356eca286a69e",
  "prefLabel": [
    {
      "@value": "Disodium [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3h-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthyl)azo]-7-nitronaphthalene-1-sulphonato(3-)]chromate(2-)-",
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  ],
  "altLabel": [
    {
      "@value": "3H-Pyrazol-3-one, 2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-, chromium complex",
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    },
    {
      "@value": "Chromate(2-), [2,4-dihydro-4-[(2-hydroxy-5-nitrophenyl)azo]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)][3-hydroxy-4-[(2-hydroxy-1-naphthalenyl)azo]-7-nitro-1-naphthalenesulfonato(3-)]-, disodium",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Chromate(2-), [2,4-dihydro-4-[2-[2-(hydroxy-κO)-5-nitrophenyl]diazenyl-κN1]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)-κO3][3-(hydroxy-κO)-4-[2-[2-(hydroxy-κO)-1-naphthalenyl]diazenyl-κN1]-7-nitro-1-naphthalenesulfonato(3-)]-, sodium (1:2)",
      "@language": "en",
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      }
    },
    {
      "@value": "Chromate(2-), [2,4-dihydro-4-[[2-(hydroxy-κO)-5-nitrophenyl]azo-κN1]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)-κO3][3-(hydroxy-κO)-4-[[2-(hydroxy-κO)-1-naphthalenyl]azo-κN1]-7-nitro-1-naphthalenesulfonato(3-)]-, disodium",
      "@language": "en",
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      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C36H21CrN8Na2O11S",
        "C36H23CrN8Na2O12S"
      ],
      "attested_by": {
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        "C36H23CrN8Na2O12S": [
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
            "CC1=C(C(=O)N([N-]1)C2=CC=CC=C2)N=NC3=C(C=CC(=C3)[N+](=O)[O-])[O-].C1=CC=C2C(=C1)C=CC(=C2N=NC3=C4C=CC(=CC4=C(C=C3[O-])S(=O)(=O)[O-])[N+](=O)[O-])[O-].[Na+].[Na+].[Cr+3]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
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        "XADFWTRRHPHSHJ-UHFFFAOYSA-I",
        "YMLIEMXRODYLBR-UHFFFAOYSA-I"
      ],
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        ],
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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        {
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            "CC1=C(C(=O)N([N-]1)C2=CC=CC=C2)N=NC3=C(C=CC(=C3)[N+](=O)[O-])[O-].C1=CC=C2C(=C1)C=CC(=C2N=NC3=C4C=CC(=CC4=C(C=C3[O-])S(=O)(=O)[O-])[N+](=O)[O-])[O-].[Na+].[Na+].[Cr+3]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC1=C(C(=O)N([N-]1)C2=CC=CC=C2)N=NC3=C(C=CC(=C3)[N+](=O)[O-])[O-].C1=CC=C2C(=C1)C=CC(=C2N=NC3=C4C=CC(=CC4=C(C=C3[O-])S(=O)(=O)[O-])[N+](=O)[O-])[O-].[Na+].[Na+].[Cr+3]",
        "CC1=NN(C(=C1N=NC2=C(C=CC(=C2)[N+](=O)[O-])[O-])[O-])C3=CC=CC=C3.C1C=C(C(C2=CC=CC=C21)N=NC3=C4C=CC(=CC4=C(C=C3[O-])OS(=O)(=O)[O-])[N+](=O)[O-])[O-].[Na+].[Na+].[Cr+3]"
      ],
      "attested_by": {
        "CC1=C(C(=O)N([N-]1)C2=CC=CC=C2)N=NC3=C(C=CC(=C3)[N+](=O)[O-])[O-].C1=CC=C2C(=C1)C=CC(=C2N=NC3=C4C=CC(=CC4=C(C=C3[O-])S(=O)(=O)[O-])[N+](=O)[O-])[O-].[Na+].[Na+].[Cr+3]": [
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        ],
        "CC1=NN(C(=C1N=NC2=C(C=CC(=C2)[N+](=O)[O-])[O-])[O-])C3=CC=CC=C3.C1C=C(C(C2=CC=CC=C21)N=NC3=C4C=CC(=CC4=C(C=C3[O-])OS(=O)(=O)[O-])[N+](=O)[O-])[O-].[Na+].[Na+].[Cr+3]": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
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        },
        {
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          "prov:hadPrimarySource": [
            "CC1=C(C(=O)N([N-]1)C2=CC=CC=C2)N=NC3=C(C=CC(=C3)[N+](=O)[O-])[O-].C1=CC=C2C(=C1)C=CC(=C2N=NC3=C4C=CC(=CC4=C(C=C3[O-])S(=O)(=O)[O-])[N+](=O)[O-])[O-].[Na+].[Na+].[Cr+3]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C20H13N3O7S.C16H13N5O4.Cr.2Na/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;;;/h1-10,24-25H,(H,28,29,30);2-9H,1H3,(H2,17,18,19,22,23);;;/q;;+3;2*+1/p-5",
        "InChI=1S/C20H15N3O8S.C16H13N5O4.Cr.2Na/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31-32(28,29)30;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;;;/h1-4,6-10,19,24-25H,5H2,(H,28,29,30);2-9,22-23H,1H3;;;/q;;+3;2*+1/p-5"
      ],
      "attested_by": {
        "InChI=1S/C20H13N3O7S.C16H13N5O4.Cr.2Na/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;;;/h1-10,24-25H,(H,28,29,30);2-9H,1H3,(H2,17,18,19,22,23);;;/q;;+3;2*+1/p-5": [
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        ],
        "InChI=1S/C20H15N3O8S.C16H13N5O4.Cr.2Na/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31-32(28,29)30;1-10-15(16(23)20(19-10)11-5-3-2-4-6-11)18-17-13-9-12(21(24)25)7-8-14(13)22;;;/h1-4,6-10,19,24-25H,5H2,(H,28,29,30);2-9,22-23H,1H3;;;/q;;+3;2*+1/p-5": [
          "enrich_references.pubchem_semantic"
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      },
      "rdfs:label": "InChI",
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        {
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          "prov:hadPrimarySource": [
            "CC1=C(C(=O)N([N-]1)C2=CC=CC=C2)N=NC3=C(C=CC(=C3)[N+](=O)[O-])[O-].C1=CC=C2C(=C1)C=CC(=C2N=NC3=C4C=CC(=CC4=C(C=C3[O-])S(=O)(=O)[O-])[N+](=O)[O-])[O-].[Na+].[Na+].[Cr+3]"
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "chromic;disodium;2-(3-methyl-5-oxo-1-phenyl-pyrazol-2-id-4-yl)azo-4-nitro-phenolate;7-nitro-3-oxido-4-[(2-oxido-1-naphthyl)azo]naphthalene-1-sulfonate",
        "chromic;disodium;2-[(5-keto-3-methyl-1-phenyl-3-pyrazolin-2-id-4-yl)azo]-4-nitro-phenolate;7-nitro-3-oxido-4-[(2-oxido-1-naphthyl)azo]naphthalene-1-sulfonate",
        "chromic;disodium;3-methyl-4-(5-nitro-2-oxido-phenyl)azo-1-phenyl-pyrazol-5-olate;[7-nitro-3-oxido-4-[(2-oxido-1,4-dihydronaphthalen-1-yl)azo]-1-naphthyl] sulfate",
        "disodium;chromium(3+);2-[(3-methyl-5-oxidanylidene-1-phenyl-pyrazol-2-id-4-yl)diazenyl]-4-nitro-phenolate;7-nitro-3-oxidanidyl-4-[(2-oxidanidylnaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate",
        "disodium;chromium(3+);2-[(3-methyl-5-oxo-1-phenyl-4-pyrazol-2-idyl)azo]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxido-1-naphthalenyl)azo]-1-naphthalenesulfonate",
        "disodium;chromium(3+);2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate",
        "disodium;chromium(3+);3-methyl-4-(5-nitro-2-oxidophenyl)azo-1-phenyl-5-pyrazololate;[7-nitro-3-oxido-4-[(2-oxido-1,4-dihydronaphthalen-1-yl)azo]-1-naphthalenyl] sulfate",
        "disodium;chromium(3+);3-methyl-4-[(5-nitro-2-oxidanidyl-phenyl)diazenyl]-1-phenyl-pyrazol-5-olate;[7-nitro-3-oxidanidyl-4-[(2-oxidanidyl-1,4-dihydronaphthalen-1-yl)diazenyl]naphthalen-1-yl] sulfate",
        "disodium;chromium(3+);3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate;[7-nitro-3-oxido-4-[(2-oxido-1,4-dihydronaphthalen-1-yl)diazenyl]naphthalen-1-yl] sulfate"
      ],
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        "chromic;disodium;2-[(5-keto-3-methyl-1-phenyl-3-pyrazolin-2-id-4-yl)azo]-4-nitro-phenolate;7-nitro-3-oxido-4-[(2-oxido-1-naphthyl)azo]naphthalene-1-sulfonate": [
          "enrich_references.pubchem_semantic"
        ],
        "chromic;disodium;3-methyl-4-(5-nitro-2-oxido-phenyl)azo-1-phenyl-pyrazol-5-olate;[7-nitro-3-oxido-4-[(2-oxido-1,4-dihydronaphthalen-1-yl)azo]-1-naphthyl] sulfate": [
          "enrich_references.pubchem_semantic"
        ],
        "disodium;chromium(3+);2-[(3-methyl-5-oxidanylidene-1-phenyl-pyrazol-2-id-4-yl)diazenyl]-4-nitro-phenolate;7-nitro-3-oxidanidyl-4-[(2-oxidanidylnaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate": [
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        ],
        "disodium;chromium(3+);2-[(3-methyl-5-oxo-1-phenyl-4-pyrazol-2-idyl)azo]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxido-1-naphthalenyl)azo]-1-naphthalenesulfonate": [
          "enrich_references.pubchem_semantic"
        ],
        "disodium;chromium(3+);2-[(3-methyl-5-oxo-1-phenylpyrazol-2-id-4-yl)diazenyl]-4-nitrophenolate;7-nitro-3-oxido-4-[(2-oxidonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate": [
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        "disodium;chromium(3+);3-methyl-4-(5-nitro-2-oxidophenyl)azo-1-phenyl-5-pyrazololate;[7-nitro-3-oxido-4-[(2-oxido-1,4-dihydronaphthalen-1-yl)azo]-1-naphthalenyl] sulfate": [
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        ],
        "disodium;chromium(3+);3-methyl-4-[(5-nitro-2-oxidanidyl-phenyl)diazenyl]-1-phenyl-pyrazol-5-olate;[7-nitro-3-oxidanidyl-4-[(2-oxidanidyl-1,4-dihydronaphthalen-1-yl)diazenyl]naphthalen-1-yl] sulfate": [
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        "disodium;chromium(3+);3-methyl-4-[(5-nitro-2-oxidophenyl)diazenyl]-1-phenylpyrazol-5-olate;[7-nitro-3-oxido-4-[(2-oxido-1,4-dihydronaphthalen-1-yl)diazenyl]naphthalen-1-yl] sulfate": [
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