Consensus flow list

Identity

Type
Neutral molecule
CAS
5280-78-4
EC
226-106-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

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

Alternative labels

21

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IJBLMBVNVKWXHY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C40H23Cl5N6O4/c41-22-9-12-29(43)33(17-22)48-50-35-25-7-3-1-5-20(25)15-27(37(35)52)39(54)46-24-11-14-32(31(45)19-24)47-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)51-49-34-18-23(42)10-13-30(34)44/h1-19,52-53H,(H,46,54)(H,47,55)
IUPAC name chemrof:IUPAC_name 2-Naphthalenecarboxamide, N,N′-(2-chloro-1,4-phenylene)bis[4-[(2,5-dichlorophenyl)azo]-3-hydroxy-
Molecular formula chemrof:molecular_formula C40H23Cl5N6O4
Molecular mass chemrof:molecular_mass 828.927
Monoisotopic mass chemrof:monoisotopic_mass 826.022342
SMILES string chemrof:smiles_string O=C(Nc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)ccc3Cl)c2O)c(Cl)c1)c1cc2ccccc2c(N=Nc2cc(Cl)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=5280-78-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.023.734 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3063756 enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=3204.17.04.25 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J218.246G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/111058 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72499562 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
134f3f18-c824-4a0a-86b4-a65a6828f86b Environmental → Air → Aircraft cruise height EF 3.1 kg 4
6e8cc654-db3c-4563-877c-a2b5b9a40cf1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
0fbe7e2d-141b-4567-870d-1224c7ed809a Environmental → Air → Indoor EF 3.1 kg 4
31c10e16-48f8-4c86-9743-327608622782 Environmental → Air → Long-term EF 3.1 kg 0
603482f8-9c43-49eb-bcf0-a41f78f0b8e8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
f89af368-0fe8-46fc-a90b-4ce34d0a86be Environmental → Air → Unknown EF 3.1 kg 4
9543cd0e-71eb-45ff-b259-de126d3fc510 Environmental → Ground → Agricultural EF 3.1 kg 4
998ac29a-ac0f-4c03-9892-29774d78a860 Environmental → Ground → Non-agricultural EF 3.1 kg 4
f96c9cfd-ba84-4c18-93ed-c7755db36de0 Environmental → Ground → Unknown EF 3.1 kg 4
8f1afe27-1667-4371-9d70-e8f2e07e7967 Environmental → Water → Long-term EF 3.1 kg 0
567b06be-12f3-4421-bf7b-cf1a63ec1b49 Environmental → Water → Ocean EF 3.1 kg 4
587cf198-8ceb-4127-9853-c4515e66aad5 Environmental → Water → Surface water EF 3.1 kg 4
abf62445-acc9-490b-8274-1b3defd16923 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-fb504493dc0ee798",
  "prefLabel": [
    {
      "@value": "N,n'-(2-chloro-1,4-phenylene)bis{4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxy-2-naphthamide}",
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  ],
  "altLabel": [
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      }
    },
    {
      "@value": "2-Naphthamide, N,N′-(2-chloro-p-phenylene)bis[4-[(2,5-dichlorophenyl)azo]-3-hydroxy-",
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    {
      "@value": "Filofin Red BR-PP",
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      "@value": "Fuji ASL Red",
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      "@value": "Microlith Red BR-K",
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    },
    {
      "@value": "N,N′-(2-Chloro-1,4-phenylene)bis[4-[2-(2,5-dichlorophenyl)diazenyl]-3-hydroxy-2-naphthalenecarboxamide]",
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      "@value": "Pigment Red 144",
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    },
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      "@value": "PV Fast Red 3B",
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    },
    {
      "@value": "Red BRNP",
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      "@value": "Red K 3890",
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  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C40H23Cl5N6O4"
      ],
      "attested_by": {
        "C40H23Cl5N6O4": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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        },
        {
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          "prov:hadPrimarySource": [
            "O=C(Nc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)ccc3Cl)c2O)c(Cl)c1)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "IJBLMBVNVKWXHY-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      "rdfs:label": "InChIKey",
      "provenance": [
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        {
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            "O=C(Nc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)ccc3Cl)c2O)c(Cl)c1)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C(Nc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)ccc3Cl)c2O)c(Cl)c1)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O"
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      "provenance": [
        {
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        {
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            "O=C(Nc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)ccc3Cl)c2O)c(Cl)c1)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O"
          ]
        }
      ],
      "attested_by": {
        "O=C(Nc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)ccc3Cl)c2O)c(Cl)c1)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O": [
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C40H23Cl5N6O4/c41-22-9-12-29(43)33(17-22)48-50-35-25-7-3-1-5-20(25)15-27(37(35)52)39(54)46-24-11-14-32(31(45)19-24)47-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)51-49-34-18-23(42)10-13-30(34)44/h1-19,52-53H,(H,46,54)(H,47,55)"
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        },
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      "attested_by": {
        "InChI=1S/C40H23Cl5N6O4/c41-22-9-12-29(43)33(17-22)48-50-35-25-7-3-1-5-20(25)15-27(37(35)52)39(54)46-24-11-14-32(31(45)19-24)47-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)51-49-34-18-23(42)10-13-30(34)44/h1-19,52-53H,(H,46,54)(H,47,55)": [
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    },
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      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-Naphthalenecarboxamide, N,N′-(2-chloro-1,4-phenylene)bis[4-[(2,5-dichlorophenyl)azo]-3-hydroxy-"
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      },
      "attested_by": {
        "2-Naphthalenecarboxamide, N,N′-(2-chloro-1,4-phenylene)bis[4-[(2,5-dichlorophenyl)azo]-3-hydroxy-": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        828.927
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
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          "prov:hadPrimarySource": [
            "C1=CC=C2C(=C1)C=C(C(=C2N=NC3=C(C=CC(=C3)Cl)Cl)O)C(=O)NC4=CC(=C(C=C4)NC(=O)C5=CC6=CC=CC=C6C(=C5O)N=NC7=C(C=CC(=C7)Cl)Cl)Cl"
          ]
        },
        {
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}

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