Consensus flow list

Identity

Type
Neutral molecule
CAS
117827-06-2
EC
406-200-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3',5'-dichloro-4'-ethyl-2'-hydroxypalmitanilide

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XNIGXYXNGOOKMT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C24H39Cl2NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22(28)27-21-18-20(25)19(4-2)23(26)24(21)29/h18,29H,3-17H2,1-2H3,(H,27,28)
IUPAC name chemrof:IUPAC_name 3',5'-dichloro-4'-ethyl-2'-hydroxypalmitanilide
Molecular formula chemrof:molecular_formula C24H39Cl2NO2
Molecular mass chemrof:molecular_mass 444.487
Monoisotopic mass chemrof:monoisotopic_mass 443.235785
SMILES string chemrof:smiles_string CCCCCCCCCCCCCCCC(=O)Nc1cc(Cl)c(CC)c(Cl)c1O

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=117827-06-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.100.778 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70888892 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J111.265A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/14344747 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82868651 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
743da8a9-1bc9-4278-8a90-cf8d771a4a35 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
446e7dc7-4acd-4a52-8b1e-f7621935fa38 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
5df0d01f-e461-4c56-a8ad-34d91dc24aa2 Environmental → Air → Indoor EF 3.1 kg 2
4c70b51e-4989-437f-b47c-93501c498c65 Environmental → Air → Long-term EF 3.1 kg 0
1ca7a7fc-cbe6-4e6c-b46b-b0496a027902 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
2fa378e4-8597-46a0-8eec-4320b2138e67 Environmental → Air → Unknown EF 3.1 kg 2
5770526f-239f-4005-b029-9e2edeab24f5 Environmental → Ground → Agricultural EF 3.1 kg 2
58e07bf4-e84d-4c00-9269-0ba3502c56a2 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4c00fd75-da24-466f-a94d-4d0cf1b24796 Environmental → Ground → Unknown EF 3.1 kg 2
e9aeb2cd-2b04-4f9e-9c0c-87a19be637ef Environmental → Water → Long-term EF 3.1 kg 0
32db952f-85bb-4231-a428-1aec7c46cd51 Environmental → Water → Ocean EF 3.1 kg 2
9527007d-be04-414c-946d-ec82fec3c474 Environmental → Water → Surface water EF 3.1 kg 2
c8fbd3a5-3bc1-46a8-938c-ab5f77bae281 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-cffa83e73f783a20",
  "prefLabel": [
    {
      "@value": "3',5'-dichloro-4'-ethyl-2'-hydroxypalmitanilide",
      "@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": "2,4-Dichloro-3-ethyl-6-hexadecanoylaminophenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=117827-06-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexadecanamide, N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-(3,5-Dichloro-4-ethyl-2-hydroxyphenyl)hexadecanamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C24H39Cl2NO2"
      ],
      "attested_by": {
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      },
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      "provenance": [
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        },
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "attested_by": {
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    },
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      "rdfs:label": "InChI",
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        },
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          ]
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      ],
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      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
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      "provenance": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "provenance": [
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          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCC(=O)NC1=CC(=C(C(=C1O)Cl)CC)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCC(=O)Nc1cc(Cl)c(CC)c(Cl)c1O"
          ]
        }
      ],
      "attested_by": {
        "444.487": [
          "rdkit_post_consensus",
          "rdkit_pre_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": [
        443.235785
      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCC(=O)NC1=CC(=C(C(=C1O)Cl)CC)Cl"
          ]
        },
        {
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          "prov:hadPrimarySource": [
            "CCCCCCCCCCCCCCCC(=O)Nc1cc(Cl)c(CC)c(Cl)c1O"
          ]
        }
      ],
      "attested_by": {
        "443.235785": [
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          "rdkit_pre_consensus"
        ]
      },
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  },
  "references": [
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  ],
  "created_from": {
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    "seed_uuid": "1ca7a7fc-cbe6-4e6c-b46b-b0496a027902",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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}

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