Consensus flow list

Identity

Type
Neutral molecule
CAS
40292-82-8
EC
254-875-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Neodecanoyl Chloride

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KICJYSRARHIXHM-UHFFFAOYSA-N, SWUYOWDLXBZLCA-UHFFFAOYSA-N, WOFMVUZGDHWHLJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H19ClO/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3
IUPAC name chemrof:IUPAC_name Neodecanoyl Chloride
Molecular formula chemrof:molecular_formula C10H19ClO
SMILES string chemrof:smiles_string CC(C)(C)CCCCCC(=O)Cl

Known URLs

13

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=40292-82-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.049.869 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00891218 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID30938887 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=65467 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/472HUY7V9X enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.371.057G enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J388.257H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/248434 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/73555786 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/94502 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27258992 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q81981794 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1d20eea5-85cb-4ee3-8354-93e65f2991d5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fe3da466-e31a-43c4-8dda-4e84ea7667fd Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e5ccf119-943e-4274-9be3-ba9a546ae533 Environmental → Air → Indoor EF 3.1 kg 2
2b73084d-568c-4f4f-a524-841c1047d13a Environmental → Air → Long-term EF 3.1 kg 0
c9b2fd5d-e46f-4798-994a-d8ce7c185372 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
2ef0cf57-0dee-4c16-97ba-c20384cacc0c Environmental → Air → Unknown EF 3.1 kg 2
f66c45ab-7583-4c12-a95d-27e4ac35438e Environmental → Ground → Agricultural EF 3.1 kg 2
466fd853-3406-43bd-bdc5-9e197f132476 Environmental → Ground → Non-agricultural EF 3.1 kg 2
e7d09dbf-2d9f-4a5b-a7f4-03170d0eacea Environmental → Ground → Unknown EF 3.1 kg 2
925e000c-c086-4515-bfaf-4906b78810ff Environmental → Water → Long-term EF 3.1 kg 0
80da1aaf-4428-4716-9fa9-03da3b21c7a0 Environmental → Water → Ocean EF 3.1 kg 2
38efbf07-a021-486d-b270-c1271241be74 Environmental → Water → Surface water EF 3.1 kg 2
54a630e8-bc01-4f5a-a825-cfc2b86797f6 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-9bfa55888f26721d",
  "prefLabel": [
    {
      "@value": "Neodecanoyl Chloride",
      "@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": "Neodecanoic chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:40292-82-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=40292-82-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H19ClO"
      ],
      "attested_by": {
        "C10H19ClO": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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            "CID:248434",
            "CID:73555786"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)CCCCCC(=O)Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "KICJYSRARHIXHM-UHFFFAOYSA-N",
        "SWUYOWDLXBZLCA-UHFFFAOYSA-N",
        "WOFMVUZGDHWHLJ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "KICJYSRARHIXHM-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "SWUYOWDLXBZLCA-UHFFFAOYSA-N": [
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        ],
        "WOFMVUZGDHWHLJ-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)(C)CCCCCC(=O)Cl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
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            "Neodecanoyl Chloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)CCCCCC(=O)Cl"
          ]
        }
      ],
      "attested_by": {
        "CC(C)(C)CCCCCC(=O)Cl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H19ClO/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)(C)CCCCCC(=O)Cl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H19ClO/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3": [
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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": [
        "Neodecanoyl Chloride"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Neodecanoyl Chloride"
        ]
      },
      "attested_by": {
        "Neodecanoyl Chloride": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.371.057G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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        "prov:wasDerivedFrom": "pubchem.identifiers[40292-82-8]"
      }
    },
    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[40292-82-8]"
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    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=40292-82-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "cas_numbers"
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        "prov:wasDerivedFrom": "pubchem.identifiers[40292-82-8]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1d20eea5-85cb-4ee3-8354-93e65f2991d5",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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