Consensus flow list

Identity

Type
Neutral molecule
CAS
52238-92-3
EC
257-776-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for N,n'-(2,5-dichloro-1,4-phenylene)bis(4-{[2-chloro-5-(trifluoromethyl)phenyl]diazenyl}-3-hydroxy-2-naphthamide)

Alternative labels

11

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GEVPMCITMSGJKL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C42H22Cl4F6N6O4/c43-27-11-9-21(41(47,48)49)15-33(27)55-57-35-23-7-3-1-5-19(23)13-25(37(35)59)39(61)53-31-17-30(46)32(18-29(31)45)54-40(62)26-14-20-6-2-4-8-24(20)36(38(26)60)58-56-34-16-22(42(50,51)52)10-12-28(34)44/h1-18,59-60H,(H,53,61)(H,54,62)
IUPAC name chemrof:IUPAC_name 2-Naphthalenecarboxamide, N,N′-(2,5-dichloro-1,4-phenylene)bis[4-[2-[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-
Molecular formula chemrof:molecular_formula C42H22Cl4F6N6O4
Molecular mass chemrof:molecular_mass 930.476
Monoisotopic mass chemrof:monoisotopic_mass 928.036083
SMILES string chemrof:smiles_string O=C(Nc1cc(Cl)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(C(F)(F)F)ccc3Cl)c2O)cc1Cl)c1cc2ccccc2c(N=Nc2cc(C(F)(F)F)ccc2Cl)c1O

Known URLs

7

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=52238-92-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.052.507 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.120.018 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7052159 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J38.083K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/104133 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72499636 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
040ab6cc-7e2b-4872-9fed-e0e8266da830 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
253d3ce6-c7f0-4cce-96e0-93c6ff56ac6a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
43ef41cb-ffd9-4ba4-a092-6b2171fd8bd8 Environmental → Air → Indoor EF 3.1 kg 4
e6ed5918-4748-4615-ba5c-a9da74e77fcb Environmental → Air → Long-term EF 3.1 kg 0
5ae025ba-091f-47d9-aa1f-71e0defda940 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
ee9bffe6-53d8-459b-90f3-16e31ec1d9f3 Environmental → Air → Unknown EF 3.1 kg 4
54ebc1d4-c0fb-4ec4-99d3-1c7b89e64257 Environmental → Ground → Agricultural EF 3.1 kg 4
89aad3e4-a9a0-48cb-80eb-bc39b28a7039 Environmental → Ground → Non-agricultural EF 3.1 kg 4
9b904faf-f7bc-4504-8c16-d4a8fdba0019 Environmental → Ground → Unknown EF 3.1 kg 4
b3a458a1-520c-4c7f-8d83-ccc73c32d753 Environmental → Water → Long-term EF 3.1 kg 0
9460f19d-033d-43ee-bdae-18d3826efedb Environmental → Water → Ocean EF 3.1 kg 4
8c5aeb2a-3c71-44b6-9f2c-fc9354285980 Environmental → Water → Surface water EF 3.1 kg 4
53e23687-66aa-4aa0-a64d-29abfae4931c Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-757e7b864ced83c1",
  "prefLabel": [
    {
      "@value": "N,n'-(2,5-dichloro-1,4-phenylene)bis(4-{[2-chloro-5-(trifluoromethyl)phenyl]diazenyl}-3-hydroxy-2-naphthamide)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Naphthalenecarboxamide, N,N′-(2,5-dichloro-1,4-phenylene)bis[4-[2-[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-",
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        ],
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      }
    },
    {
      "@value": "2-Naphthalenecarboxamide, N,N′-(2,5-dichloro-1,4-phenylene)bis[4-[[2-chloro-5-(trifluoromethyl)phenyl]azo]-3-hydroxy-",
      "@language": "en",
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    },
    {
      "@value": "C.I. Pigment Red 242",
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    },
    {
      "@value": "N,N′-(2,5-Dichloro-1,4-phenylene)bis[4-[2-[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-2-naphthalenecarboxamide]",
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      }
    },
    {
      "@value": "Novoperm Scarlet 4RF",
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    },
    {
      "@value": "Pigment Red 242",
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      }
    },
    {
      "@value": "Polyazo Red",
      "@language": "en",
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    },
    {
      "@value": "PV Fast Scarlet 4RF",
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    },
    {
      "@value": "Sandorin Scarlet 4RF",
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    },
    {
      "@value": "Scarlet 4RF",
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    },
    {
      "@value": "Scarlet 4RF01",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C42H22Cl4F6N6O4"
      ],
      "attested_by": {
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Nc1cc(Cl)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(C(F)(F)F)ccc3Cl)c2O)cc1Cl)c1cc2ccccc2c(N=Nc2cc(C(F)(F)F)ccc2Cl)c1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "GEVPMCITMSGJKL-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "GEVPMCITMSGJKL-UHFFFAOYSA-N": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Nc1cc(Cl)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(C(F)(F)F)ccc3Cl)c2O)cc1Cl)c1cc2ccccc2c(N=Nc2cc(C(F)(F)F)ccc2Cl)c1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C(Nc1cc(Cl)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(C(F)(F)F)ccc3Cl)c2O)cc1Cl)c1cc2ccccc2c(N=Nc2cc(C(F)(F)F)ccc2Cl)c1O"
      ],
      "provenance": [
        {
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          ]
        },
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            "O=C(Nc1cc(Cl)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(C(F)(F)F)ccc3Cl)c2O)cc1Cl)c1cc2ccccc2c(N=Nc2cc(C(F)(F)F)ccc2Cl)c1O"
          ]
        }
      ],
      "attested_by": {
        "O=C(Nc1cc(Cl)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(C(F)(F)F)ccc3Cl)c2O)cc1Cl)c1cc2ccccc2c(N=Nc2cc(C(F)(F)F)ccc2Cl)c1O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C42H22Cl4F6N6O4/c43-27-11-9-21(41(47,48)49)15-33(27)55-57-35-23-7-3-1-5-19(23)13-25(37(35)59)39(61)53-31-17-30(46)32(18-29(31)45)54-40(62)26-14-20-6-2-4-8-24(20)36(38(26)60)58-56-34-16-22(42(50,51)52)10-12-28(34)44/h1-18,59-60H,(H,53,61)(H,54,62)"
      ],
      "provenance": [
        {
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Nc1cc(Cl)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(C(F)(F)F)ccc3Cl)c2O)cc1Cl)c1cc2ccccc2c(N=Nc2cc(C(F)(F)F)ccc2Cl)c1O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C42H22Cl4F6N6O4/c43-27-11-9-21(41(47,48)49)15-33(27)55-57-35-23-7-3-1-5-19(23)13-25(37(35)59)39(61)53-31-17-30(46)32(18-29(31)45)54-40(62)26-14-20-6-2-4-8-24(20)36(38(26)60)58-56-34-16-22(42(50,51)52)10-12-28(34)44/h1-18,59-60H,(H,53,61)(H,54,62)": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-Naphthalenecarboxamide, N,N′-(2,5-dichloro-1,4-phenylene)bis[4-[2-[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-"
      ],
      "provenance": {
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        ]
      },
      "attested_by": {
        "2-Naphthalenecarboxamide, N,N′-(2,5-dichloro-1,4-phenylene)bis[4-[2-[2-chloro-5-(trifluoromethyl)phenyl]diazenyl]-3-hydroxy-": [
          "opsin_iupac"
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    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        930.476
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C1=CC=C2C(=C1)C=C(C(=C2N=NC3=C(C=CC(=C3)C(F)(F)F)Cl)O)C(=O)NC4=CC(=C(C=C4Cl)NC(=O)C5=CC6=CC=CC=C6C(=C5O)N=NC7=C(C=CC(=C7)C(F)(F)F)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C(Nc1cc(Cl)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(C(F)(F)F)ccc3Cl)c2O)cc1Cl)c1cc2ccccc2c(N=Nc2cc(C(F)(F)F)ccc2Cl)c1O"
          ]
        }
      ],
      "attested_by": {
        "930.476": [
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        ]
      },
      "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": [
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      "provenance": [
        {
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          "prov:hadPrimarySource": [
            "C1=CC=C2C(=C1)C=C(C(=C2N=NC3=C(C=CC(=C3)C(F)(F)F)Cl)O)C(=O)NC4=CC(=C(C=C4Cl)NC(=O)C5=CC6=CC=CC=C6C(=C5O)N=NC7=C(C=CC(=C7)C(F)(F)F)Cl)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "O=C(Nc1cc(Cl)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(C(F)(F)F)ccc3Cl)c2O)cc1Cl)c1cc2ccccc2c(N=Nc2cc(C(F)(F)F)ccc2Cl)c1O"
          ]
        }
      ],
      "attested_by": {
        "928.036083": [
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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