Consensus flow list

Aluminum Tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1h-pyrazol-4-yl]diazenyl}benzenesulfonate)

fo-08ce2a32ce5c138f

Identity

Type
Chemical salt
CAS
12225-21-7
EC
235-428-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for Aluminum Tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1h-pyrazol-4-yl]diazenyl}benzenesulfonate)

Alternative labels

30

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WNVDZDLVUGYYKK-UHFFFAOYSA-K
InChI2D string chemrof:inchi2d_string InChI=1S/3C16H12N4O9S2.Al/c3*21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;/h3*1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);/q;;;+3/p-3
IUPAC name chemrof:IUPAC_name Aluminum Tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1h-pyrazol-4-yl]diazenyl}benzenesulfonate)
Molecular formula chemrof:molecular_formula C48H33AlN12O27S6
Molecular mass chemrof:molecular_mass 1429.233
Monoisotopic mass chemrof:monoisotopic_mass 1427.971773
SMILES string chemrof:smiles_string O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.[Al+3]

Known URLs

1

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=12225-21-7 enrich_references.consensus_cas_link

Elementary flows

13
Flow Context Source Unit CFs
597abc6d-36ba-435d-9d50-b8e2efa8b1f5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
190a4c24-7f21-419b-a2bf-b5494cacf067 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c5f1ec9c-b34f-4206-ba12-68d38bd9611e Environmental → Air → Indoor EF 3.1 kg 2
dcbc9666-0234-4014-8ee9-91933a6ccb0d Environmental → Air → Long-term EF 3.1 kg 0
2248c60d-e858-4cd7-ae38-9a0f5e7cac19 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
dba06d7c-a5f5-4227-a92b-5369f52c5f6a Environmental → Air → Unknown EF 3.1 kg 2
6babdd71-6199-4a7d-96bd-c5e4bd09d6ec Environmental → Ground → Agricultural EF 3.1 kg 2
56110720-6a49-4a14-ab29-1ae234fd5c6e Environmental → Ground → Non-agricultural EF 3.1 kg 2
6159f096-b0b9-4af0-b84d-b8f2b6300806 Environmental → Ground → Unknown EF 3.1 kg 2
dc984872-c767-41c4-9fbe-5cc6a70e0b4c Environmental → Water → Long-term EF 3.1 kg 0
31b8359b-3294-4720-9740-f310024ced36 Environmental → Water → Ocean EF 3.1 kg 2
cfe4fb84-eefa-4ec7-ab55-c3f675475ed1 Environmental → Water → Surface water EF 3.1 kg 2
50db5ed1-2d86-474e-b6b2-15d7df223d12 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
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      "@value": "Aluminum Tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1h-pyrazol-4-yl]diazenyl}benzenesulfonate)",
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    },
    {
      "@value": "1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-4-[(4-sulfophenyl)azo]-, aluminum complex",
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      "@value": "C.I. Pigment Yellow 100",
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      "@value": "Certolake Tartrazine",
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    {
      "@value": "Certolake Tartrazol Yellow",
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      "@value": "D&C Yellow 5 Aluminum Lake",
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      "@value": "FD and C Yellow No. 5 Aluminum Lake",
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      "@value": "FD&C Yellow #5 Aluminum Lake",
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      "@value": "Japan Food Yellow No. 4 aluminum lake",
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      "@value": "Japan Yellow 4 aluminum lake",
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      "@value": "Lakolene B 3014",
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    {
      "@value": "Neelicert FD&C Yellow 5 Al Lake",
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    },
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      "@value": "Pigment Yellow 100",
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    {
      "@value": "Tartrazine aluminum lake",
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    },
    {
      "@value": "Yellow 5 Lake",
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    },
    {
      "@value": "Yellow Lake T",
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    {
      "@value": "Yellow No. 4 aluminum lake",
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    {
      "@value": "Yellow No. 5 aluminum lake",
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  "properties": {
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/3C16H12N4O9S2.Al/c3*21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;/h3*1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);/q;;;+3/p-3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Aluminum Tris(4-{[3-carboxy-5-oxo-1-(4-sulfophenyl)-4,5-dihydro-1h-pyrazol-4-yl]diazenyl}benzenesulfonate)"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.[Al+3]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/3C16H12N4O9S2.Al/c3*21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29;/h3*1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29);/q;;;+3/p-3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "WNVDZDLVUGYYKK-UHFFFAOYSA-K"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.[Al+3]"
        ]
      },
      "attested_by": {
        "WNVDZDLVUGYYKK-UHFFFAOYSA-K": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C48H33AlN12O27S6"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.[Al+3]"
        ]
      },
      "attested_by": {
        "C48H33AlN12O27S6": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        1429.233
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.[Al+3]"
        ]
      },
      "attested_by": {
        "1429.233": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        1427.971773
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)[O-])cc1.[Al+3]"
        ]
      },
      "attested_by": {
        "1427.971773": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=12225-21-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "12225-21-7"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "190a4c24-7f21-419b-a2bf-b5494cacf067",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "12225-21-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=12225-21-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=12225-21-7"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "235-428-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=235-428-9"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/ChemicalSalt"
  ]
}

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