Consensus flow list

Identity

Type
Neutral molecule
CAS
80584-91-4
EC
279-505-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 6,6',6''-(1,3,5-triazine-2,4,6-triyltriimino)trihexanoic Acid

Alternative labels

10

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BKKWPPMEXIXECW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H36N6O6/c28-16(29)10-4-1-7-13-22-19-25-20(23-14-8-2-5-11-17(30)31)27-21(26-19)24-15-9-3-6-12-18(32)33/h1-15H2,(H,28,29)(H,30,31)(H,32,33)(H3,22,23,24,25,26,27)
IUPAC name chemrof:IUPAC_name 6,6',6''-(1,3,5-triazine-2,4,6-triyltriimino)trihexanoic Acid
Molecular formula chemrof:molecular_formula C21H36N6O6
Molecular mass chemrof:molecular_mass 468.555
Monoisotopic mass chemrof:monoisotopic_mass 468.269633
SMILES string chemrof:smiles_string O=C(O)CCCCCNc1nc(NCCCCCC(=O)O)nc(NCCCCCC(=O)O)n1

Known URLs

6

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=80584-91-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.072.255 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9072868 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J107.314A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/174218 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q22668740 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f33d0451-5eaa-471c-91f7-f81d4c2078ef Environmental → Air → Aircraft cruise height EF 3.1 kg 4
038e96cb-b6a4-4eb3-addc-d11ed357bd02 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
42d9e4de-f8a3-4075-ae52-550745b7196a Environmental → Air → Indoor EF 3.1 kg 4
b7ed41af-04b9-40d9-8bd2-22fd37a56c58 Environmental → Air → Long-term EF 3.1 kg 0
74378f13-943a-414e-98b0-1602e3d0bf1d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
6aa86933-bf36-4341-b1b2-90d4b17f7ee4 Environmental → Air → Unknown EF 3.1 kg 4
e9deeb39-61b7-49fd-a4e5-8f7b258f680b Environmental → Ground → Agricultural EF 3.1 kg 4
d520610b-e077-4a34-b922-7db0627a3995 Environmental → Ground → Non-agricultural EF 3.1 kg 4
837c55dd-3e8f-4805-a437-e06fee08139d Environmental → Ground → Unknown EF 3.1 kg 4
392c3f85-1771-43f6-9805-77306e159b66 Environmental → Water → Long-term EF 3.1 kg 0
212d4ce0-e063-473e-8c71-2cd9fcbe12c7 Environmental → Water → Ocean EF 3.1 kg 4
3e7a44f6-cc28-4241-9dcc-560c88af5993 Environmental → Water → Surface water EF 3.1 kg 4
ebabe201-d8ae-4469-bc3e-f82237fab908 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-5893f2a0875356b7",
  "prefLabel": [
    {
      "@value": "6,6',6''-(1,3,5-triazine-2,4,6-triyltriimino)trihexanoic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,3,5-Triazine-2,4,6-triaminocaproic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=80584-91-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6,6′,6′′-(1,3,5-Triazine-2,4,6-triyltriimino)trihexanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6,6′,6′′-(1,3,5-Triazine-2,4,6-triyltriimino)tris(hexanoic acid)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6,6′,6′′-(1,3,5-Triazine-2,4,6-triyltriimino)tris[hexanoic acid]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=80584-91-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexanoic acid, 6,6′,6′′-(1,3,5-triazine-2,4,6-triyltriimino)tris-",
      "@language": "en",
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      "provenance": {
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        ],
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      }
    },
    {
      "@value": "Hexanoic acid, 6,6′,6′′-(s-triazine-2,4,6-triyltriimino)tri-",
      "@language": "en",
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        ],
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      }
    },
    {
      "@value": "Irgacor L 190",
      "@language": "en",
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      "provenance": {
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          "EF 3.1",
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        ],
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      }
    },
    {
      "@value": "Irgacor L 190 Plus",
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    },
    {
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  "properties": {
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        "C21H36N6O6"
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        ]
      },
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        "BKKWPPMEXIXECW-UHFFFAOYSA-N"
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      "rdfs:label": "SMILES",
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        },
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            "O=C(O)CCCCCNc1nc(NCCCCCC(=O)O)nc(NCCCCCC(=O)O)n1"
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      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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  "references": [
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  "parent_intervention_id": null,
  "@type": [
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  ]
}

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