Consensus flow list

Identity

Type
Neutral molecule
CAS
12225-06-8
EC
235-425-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3-hydroxy-4-{[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl}-n-(2-oxo-2,3-dihydro-1h-benzimidazol-5-yl)-2-naphthamide

Alternative labels

12

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LOGJDHWBDGLMNO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C32H24N6O5/c1-43-27-14-11-19(30(40)33-20-8-3-2-4-9-20)16-26(27)37-38-28-22-10-6-5-7-18(22)15-23(29(28)39)31(41)34-21-12-13-24-25(17-21)36-32(42)35-24/h2-17,39H,1H3,(H,33,40)(H,34,41)(H2,35,36,42)
IUPAC name chemrof:IUPAC_name 2-Naphthalenecarboxamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[2-[2-methoxy-5-[(phenylamino)carbonyl]phenyl]diazenyl]-
Molecular formula chemrof:molecular_formula C32H24N6O5
Molecular mass chemrof:molecular_mass 572.581
Monoisotopic mass chemrof:monoisotopic_mass 572.180818
SMILES string chemrof:smiles_string COc1ccc(C(=O)Nc2ccccc2)cc1N=Nc1c(O)c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc2ccccc12

Known URLs

8

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=12225-06-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.032.193 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5065277 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/PPD399X5ES enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.039A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/136823060 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/82982 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72499604 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
73ca5e4f-0d9d-4a25-8e6f-dc7a65e099e8 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
10e74c37-9b6b-40f8-b3f2-1f2a12322f76 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
66046d7c-7f65-4adb-b954-6535f56d1e29 Environmental → Air → Indoor EF 3.1 kg 4
08ab9f65-a4e6-4f63-8f90-afc8ae5c84f9 Environmental → Air → Long-term EF 3.1 kg 0
208d3b78-1874-45d7-bb9c-ddc32b0f8f22 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
a132babe-f0a0-40df-9fb7-003c95f07e67 Environmental → Air → Unknown EF 3.1 kg 4
9870e7ba-9d8f-488a-bf48-7745903d9c05 Environmental → Ground → Agricultural EF 3.1 kg 4
8b800949-5395-4ccc-832a-5a9094614e2a Environmental → Ground → Non-agricultural EF 3.1 kg 4
2e187ed6-765b-41b9-aeae-494a0930b11f Environmental → Ground → Unknown EF 3.1 kg 4
f744606d-dad9-42ff-9355-cf83ce1cbf91 Environmental → Water → Long-term EF 3.1 kg 0
359b0241-564b-487e-9c37-527e280c3174 Environmental → Water → Ocean EF 3.1 kg 4
4d7d17f9-5d0c-42ab-ae1a-8eea922b5034 Environmental → Water → Surface water EF 3.1 kg 4
c6285d28-efe0-4b42-84c0-d0e6edc4305b 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-8ff38ce310b3288d",
  "prefLabel": [
    {
      "@value": "3-hydroxy-4-{[2-methoxy-5-(phenylcarbamoyl)phenyl]diazenyl}-n-(2-oxo-2,3-dihydro-1h-benzimidazol-5-yl)-2-naphthamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Naphthalenecarboxamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[2-[2-methoxy-5-[(phenylamino)carbonyl]phenyl]diazenyl]-",
      "@language": "en",
      "@lang": "en",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=12225-06-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Naphthalenecarboxamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[[2-methoxy-5-[(phenylamino)carbonyl]phenyl]azo]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "C.I. Pigment Red 176",
      "@language": "en",
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      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "C.I. PR 176",
      "@language": "en",
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        ],
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      }
    },
    {
      "@value": "Carmine HF 3C",
      "@language": "en",
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        ],
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      }
    },
    {
      "@value": "Graphtol Carmine HF 3C",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-(2,3-Dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[2-[2-methoxy-5-[(phenylamino)carbonyl]phenyl]diazenyl]-2-naphthalenecarboxamide",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Novoperm Carmine HF 3C",
      "@language": "en",
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      }
    },
    {
      "@value": "p-Anisanilide, 3-[[2-hydroxy-3-[(2-oxo-5-benzimidazolinyl)carbamoyl]-1-naphthyl]azo]-",
      "@language": "en",
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        ],
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      }
    },
    {
      "@value": "Permanent Carmine HF3C",
      "@language": "en",
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      }
    },
    {
      "@value": "Pigment Red 176",
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      }
    },
    {
      "@value": "PV Carmine HF 3C",
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      }
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  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C32H24N6O5"
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccc(C(=O)Nc2ccccc2)cc1N=Nc1c(O)c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc2ccccc12"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "LOGJDHWBDGLMNO-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        {
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COc1ccc(C(=O)Nc2ccccc2)cc1N=Nc1c(O)c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc2ccccc12"
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        }
      ],
      "attested_by": {
        "COc1ccc(C(=O)Nc2ccccc2)cc1N=Nc1c(O)c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc2ccccc12": [
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      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C32H24N6O5/c1-43-27-14-11-19(30(40)33-20-8-3-2-4-9-20)16-26(27)37-38-28-22-10-6-5-7-18(22)15-23(29(28)39)31(41)34-21-12-13-24-25(17-21)36-32(42)35-24/h2-17,39H,1H3,(H,33,40)(H,34,41)(H2,35,36,42)"
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      "provenance": [
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          ]
        },
        {
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            "COc1ccc(C(=O)Nc2ccccc2)cc1N=Nc1c(O)c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc2ccccc12"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C32H24N6O5/c1-43-27-14-11-19(30(40)33-20-8-3-2-4-9-20)16-26(27)37-38-28-22-10-6-5-7-18(22)15-23(29(28)39)31(41)34-21-12-13-24-25(17-21)36-32(42)35-24/h2-17,39H,1H3,(H,33,40)(H,34,41)(H2,35,36,42)": [
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    },
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      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-Naphthalenecarboxamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[2-[2-methoxy-5-[(phenylamino)carbonyl]phenyl]diazenyl]-"
      ],
      "provenance": {
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        ]
      },
      "attested_by": {
        "2-Naphthalenecarboxamide, N-(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)-3-hydroxy-4-[2-[2-methoxy-5-[(phenylamino)carbonyl]phenyl]diazenyl]-": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "572.581": [
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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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          ]
        },
        {
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        }
      ],
      "attested_by": {
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      },
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    }
  },
  "references": [
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