Consensus flow list

Identity

Type
ChemicalSalt
CAS
69943-66-4
EC
274-230-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Trisodium [3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1h Pyrazol-4-yl)azo]-2-hydroxy-5-nitrobenzenesulphonato(3-)][2hydroxy-3-[(2-hydroxy-1-naphthyl)azo]-5-nitrobenzenesulphonato(3-)]chromate(3-)

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 XVWBNGOGVYTHSE-UHFFFAOYSA-N, ZZZXCRJUGCXBHI-UHFFFAOYSA-H
InChI2D string chemrof:inchi2d_string InChI=1S/C16H12N5O7S.C16H11N3O7S.Cr.3Na/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;20-13-6-5-9-3-1-2-4-11(9)15(13)18-17-12-7-10(19(22)23)8-14(16(12)21)27(24,25)26;;;;/h2-8,22H,1H3,(H,26,27,28);1-8,20-21H,(H,24,25,26);;;;/q-1;;;3*+1, InChI=1S/C16H13N5O7S.C16H11N3O7S.Cr.3Na/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;20-13-6-5-9-3-1-2-4-11(9)15(13)18-17-12-7-10(19(22)23)8-14(16(12)21)27(24,25)26;;;;/h2-8,22-23H,1H3,(H,26,27,28);1-8,20-21H,(H,24,25,26);;;;/q;;+3;3*+1/p-6
IUPAC name chemrof:IUPAC_name chromic;trisodium;3-(3-methyl-5-oxido-1-phenyl-pyrazol-4-yl)azo-5-nitro-2-oxido-benzenesulfonate;5-nitro-2-oxido-3-[(2-oxido-1-naphthyl)azo]benzenesulfonate, chromic;trisodium;3-(3-methyl-5-oxido-1-phenyl-pyrazol-4-yl)azo-5-nitro-2-oxido-besylate;5-nitro-2-oxido-3-[(2-oxido-1-naphthyl)azo]besylate, trisodium;chromium(3+);3-[(3-methyl-5-oxidanidyl-1-phenyl-pyrazol-4-yl)diazenyl]-5-nitro-2-oxidanidyl-benzenesulfonate;5-nitro-2-oxidanidyl-3-[(2-oxidanidylnaphthalen-1-yl)diazenyl]benzenesulfonate, trisodium;chromium(3+);3-[(3-methyl-5-oxido-1-phenyl-4-pyrazolyl)azo]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxido-1-naphthalenyl)azo]benzenesulfonate, trisodium;chromium(3+);3-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate, trisodium;chromium;2-hydroxy-3-[(2-hydroxy-1-naphthalenyl)azo]-5-nitrobenzenesulfonic acid;2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4-pyrazol-4-idyl)azo]-5-nitrobenzenesulfonic acid, trisodium;chromium;2-hydroxy-3-[(2-hydroxy-1-naphthyl)azo]-5-nitro-benzenesulfonic acid;2-hydroxy-3-(3-methyl-5-oxo-1-phenyl-pyrazol-4-id-4-yl)azo-5-nitro-benzenesulfonic acid, trisodium;chromium;2-hydroxy-3-[(2-hydroxy-1-naphthyl)azo]-5-nitro-besylic acid;2-hydroxy-3-[(5-keto-3-methyl-1-phenyl-2-pyrazolin-4-id-4-yl)azo]-5-nitro-besylic acid, trisodium;chromium;2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonic acid;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid, trisodium;chromium;3-[(3-methyl-5-oxidanylidene-1-phenyl-pyrazol-4-id-4-yl)diazenyl]-5-nitro-2-oxidanyl-benzenesulfonic acid;5-nitro-2-oxidanyl-3-[(2-oxidanylnaphthalen-1-yl)diazenyl]benzenesulfonic acid
Molecular formula chemrof:molecular_formula C32H18CrN8Na3O14S2, C32H23CrN8Na3O14S2+2
SMILES string chemrof:smiles_string CC1=NN(C(=C1N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)[O-])[O-])[O-])C3=CC=CC=C3.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)[O-])[O-])[O-].[Na+].[Na+].[Na+].[Cr+3], CC1=NN(C(=O)[C-]1N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)O)O)C3=CC=CC=C3.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O)O.[Na+].[Na+].[Na+].[Cr]

Known URLs

5

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=69943-66-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.067.460 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID001015103 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/14549837 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/90659615 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
d975ca9c-f79b-48d0-ba2f-a014aded8bb6 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
bd25ccd4-0a64-41f7-b1ab-e53978c74552 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
72ba6b0f-c48d-4163-aacd-5ce93ee4e84f Environmental → Air → Indoor EF 3.1 kg 2
a7a3d41d-cc72-45a2-b824-21c6defac46e Environmental → Air → Long-term EF 3.1 kg 0
8d46723d-17df-4716-8820-93affc5c62ee Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
586c3f2e-08dc-4c76-8ba9-997387df3fe4 Environmental → Air → Unknown EF 3.1 kg 2
152c4390-ca98-4292-9f5a-72b429c61a5e Environmental → Ground → Agricultural EF 3.1 kg 2
021c71f9-a615-4d84-bb19-fc4bedd0f50e Environmental → Ground → Non-agricultural EF 3.1 kg 2
618a165a-85f1-4d97-ac6e-d50a0124bab4 Environmental → Ground → Unknown EF 3.1 kg 2
875a49c3-4269-4d25-86ab-e1008465d2dd Environmental → Water → Long-term EF 3.1 kg 0
69839459-24cf-4433-91db-57a416229abc Environmental → Water → Ocean EF 3.1 kg 0
2d39915f-ad1b-4e32-991f-6dffa9422c18 Environmental → Water → Surface water EF 3.1 kg 2
86e16c8f-e033-4451-ac5f-74ec5e419548 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-64f8d1466c55767f",
  "prefLabel": [
    {
      "@value": "Trisodium [3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1h Pyrazol-4-yl)azo]-2-hydroxy-5-nitrobenzenesulphonato(3-)][2hydroxy-3-[(2-hydroxy-1-naphthyl)azo]-5-nitrobenzenesulphonato(3-)]chromate(3-)",
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  ],
  "altLabel": [
    {
      "@value": "Benzenesulfonic acid, 2-hydroxy-3-[(2-hydroxy-1-naphthalenyl)azo]-5-nitro-, chromium complex",
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    },
    {
      "@value": "Chromate(3-), [3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-2-hydroxy-5-nitrobenzenesulfonato(3-)][2-hydroxy-3-[(2-hydroxy-1-naphthalenyl)azo]-5-nitrobenzenesulfonato(3-)]-, trisodium",
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      }
    },
    {
      "@value": "Chromate(3-), [3-[2-[4,5-dihydro-3-methyl-5-(oxo-κO)-1-phenyl-1H-pyrazol-4-yl]diazenyl-κN1]-2-(hydroxy-κO)-5-nitrobenzenesulfonato(3-)][2-(hydroxy-κO)-3-[2-[2-(hydroxy-κO)-1-naphthalenyl]diazenyl-κN1]-5-nitrobenzenesulfonato(3-)]-, sodium (1:3)",
      "@language": "en",
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    },
    {
      "@value": "Chromate(3-), [3-[[4,5-dihydro-3-methyl-5-(oxo-κO)-1-phenyl-1H-pyrazol-4-yl]azo-κN1]-2-(hydroxy-κO)-5-nitrobenzenesulfonato(3-)][2-(hydroxy-κO)-3-[[2-(hydroxy-κO)-1-naphthalenyl]azo-κN1]-5-nitrobenzenesulfonato(3-)]-, trisodium",
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  ],
  "properties": {
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        "C32H18CrN8Na3O14S2",
        "C32H23CrN8Na3O14S2+2"
      ],
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      },
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            "CC1=NN(C(=C1N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)[O-])[O-])[O-])C3=CC=CC=C3.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)[O-])[O-])[O-].[Na+].[Na+].[Na+].[Cr+3]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
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        "XVWBNGOGVYTHSE-UHFFFAOYSA-N",
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      "rdfs:label": "InChIKey",
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            "CC1=NN(C(=C1N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)[O-])[O-])[O-])C3=CC=CC=C3.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)[O-])[O-])[O-].[Na+].[Na+].[Na+].[Cr+3]"
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
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        "CC1=NN(C(=C1N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)[O-])[O-])[O-])C3=CC=CC=C3.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)[O-])[O-])[O-].[Na+].[Na+].[Na+].[Cr+3]",
        "CC1=NN(C(=O)[C-]1N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)O)O)C3=CC=CC=C3.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O)O.[Na+].[Na+].[Na+].[Cr]"
      ],
      "attested_by": {
        "CC1=NN(C(=C1N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)[O-])[O-])[O-])C3=CC=CC=C3.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)[O-])[O-])[O-].[Na+].[Na+].[Na+].[Cr+3]": [
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        ],
        "CC1=NN(C(=O)[C-]1N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)O)O)C3=CC=CC=C3.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O)O.[Na+].[Na+].[Na+].[Cr]": [
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      },
      "rdfs:label": "SMILES",
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    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C16H12N5O7S.C16H11N3O7S.Cr.3Na/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;20-13-6-5-9-3-1-2-4-11(9)15(13)18-17-12-7-10(19(22)23)8-14(16(12)21)27(24,25)26;;;;/h2-8,22H,1H3,(H,26,27,28);1-8,20-21H,(H,24,25,26);;;;/q-1;;;3*+1",
        "InChI=1S/C16H13N5O7S.C16H11N3O7S.Cr.3Na/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;20-13-6-5-9-3-1-2-4-11(9)15(13)18-17-12-7-10(19(22)23)8-14(16(12)21)27(24,25)26;;;;/h2-8,22-23H,1H3,(H,26,27,28);1-8,20-21H,(H,24,25,26);;;;/q;;+3;3*+1/p-6"
      ],
      "attested_by": {
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        "InChI=1S/C16H13N5O7S.C16H11N3O7S.Cr.3Na/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;20-13-6-5-9-3-1-2-4-11(9)15(13)18-17-12-7-10(19(22)23)8-14(16(12)21)27(24,25)26;;;;/h2-8,22-23H,1H3,(H,26,27,28);1-8,20-21H,(H,24,25,26);;;;/q;;+3;3*+1/p-6": [
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      "rdfs:label": "InChI",
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            "CC1=NN(C(=C1N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)[O-])[O-])[O-])C3=CC=CC=C3.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)[O-])[O-])[O-].[Na+].[Na+].[Na+].[Cr+3]"
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "chromic;trisodium;3-(3-methyl-5-oxido-1-phenyl-pyrazol-4-yl)azo-5-nitro-2-oxido-benzenesulfonate;5-nitro-2-oxido-3-[(2-oxido-1-naphthyl)azo]benzenesulfonate",
        "chromic;trisodium;3-(3-methyl-5-oxido-1-phenyl-pyrazol-4-yl)azo-5-nitro-2-oxido-besylate;5-nitro-2-oxido-3-[(2-oxido-1-naphthyl)azo]besylate",
        "trisodium;chromium(3+);3-[(3-methyl-5-oxidanidyl-1-phenyl-pyrazol-4-yl)diazenyl]-5-nitro-2-oxidanidyl-benzenesulfonate;5-nitro-2-oxidanidyl-3-[(2-oxidanidylnaphthalen-1-yl)diazenyl]benzenesulfonate",
        "trisodium;chromium(3+);3-[(3-methyl-5-oxido-1-phenyl-4-pyrazolyl)azo]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxido-1-naphthalenyl)azo]benzenesulfonate",
        "trisodium;chromium(3+);3-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate",
        "trisodium;chromium;2-hydroxy-3-[(2-hydroxy-1-naphthalenyl)azo]-5-nitrobenzenesulfonic acid;2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4-pyrazol-4-idyl)azo]-5-nitrobenzenesulfonic acid",
        "trisodium;chromium;2-hydroxy-3-[(2-hydroxy-1-naphthyl)azo]-5-nitro-benzenesulfonic acid;2-hydroxy-3-(3-methyl-5-oxo-1-phenyl-pyrazol-4-id-4-yl)azo-5-nitro-benzenesulfonic acid",
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        ],
        "trisodium;chromium;2-hydroxy-3-[(2-hydroxy-1-naphthalenyl)azo]-5-nitrobenzenesulfonic acid;2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4-pyrazol-4-idyl)azo]-5-nitrobenzenesulfonic acid": [
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        "trisodium;chromium;2-hydroxy-3-[(2-hydroxy-1-naphthyl)azo]-5-nitro-benzenesulfonic acid;2-hydroxy-3-(3-methyl-5-oxo-1-phenyl-pyrazol-4-id-4-yl)azo-5-nitro-benzenesulfonic acid": [
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        "trisodium;chromium;2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonic acid;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid": [
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