Consensus flow list

Identity

Type
Chemical salt
CAS
3624-77-9
EC
222-829-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Sodium N-methyl-n-(1-oxo-9-octadecenyl)aminoacetate

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SUJUHRXNRHCJTP-UHFFFAOYSA-N, VLKIFCBXANYYCK-UHFFFAOYSA-M
InChI2D string chemrof:inchi2d_string InChI=1S/C21H39NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;+1/p-1
IUPAC name chemrof:IUPAC_name Glycine, N-methyl-N-(1-oxo-9-octadecen-1-yl)-, sodium salt (1:1)
Molecular formula chemrof:molecular_formula C21H38NNaO3, C21H39NNaO3
SMILES string chemrof:smiles_string CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]

Known URLs

2

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=3624-77-9 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/131878468 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
c426e0be-9d02-400b-9150-ee839cbef61f Environmental → Air → Aircraft cruise height EF 3.1 kg 4
0b9401d9-4bda-4f1f-bb95-6abb9d4eb37f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
427ad519-e800-4c74-be11-717cea27cce7 Environmental → Air → Indoor EF 3.1 kg 4
d84f7045-42ab-4734-bf00-e65a72b20ec2 Environmental → Air → Long-term EF 3.1 kg 0
9c87cb72-2e88-4ecc-8dd8-c189d71e3dc4 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
f531df3e-e4d1-44a0-856a-a2bd29997417 Environmental → Air → Unknown EF 3.1 kg 4
4e9543cb-228d-4157-b3a9-204adbfe8b7f Environmental → Ground → Agricultural EF 3.1 kg 4
8c279311-8990-4a19-909c-b20df52b7501 Environmental → Ground → Non-agricultural EF 3.1 kg 4
842e5154-59cc-47dd-acd2-831e54c35271 Environmental → Ground → Unknown EF 3.1 kg 4
bff059d0-94ea-4b1f-b685-11c144b6248a Environmental → Water → Long-term EF 3.1 kg 0
987794ab-28ae-4c42-87da-d56030163e30 Environmental → Water → Ocean EF 3.1 kg 4
e7f648ea-b94b-4af6-bd3b-6ba35dd3480d Environmental → Water → Surface water EF 3.1 kg 4
94338624-f585-4603-9d65-6f10493aafb5 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-6c45855c59231f25",
  "prefLabel": [
    {
      "@value": "Sodium N-methyl-n-(1-oxo-9-octadecenyl)aminoacetate",
      "@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": "Glycine, N-methyl-N-(1-oxo-9-octadecen-1-yl)-, sodium salt (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3624-77-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3624-77-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Glycine, N-methyl-N-(1-oxo-9-octadecenyl)-, sodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3624-77-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3624-77-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C21H38NNaO3",
        "C21H39NNaO3"
      ],
      "attested_by": {
        "C21H39NNaO3": [
          "enrich_references.pubchem_semantic"
        ],
        "C21H38NNaO3": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:131878468"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "SUJUHRXNRHCJTP-UHFFFAOYSA-N",
        "VLKIFCBXANYYCK-UHFFFAOYSA-M"
      ],
      "attested_by": {
        "SUJUHRXNRHCJTP-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "VLKIFCBXANYYCK-UHFFFAOYSA-M": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
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          "prov:hadPrimarySource": [
            "CID:131878468"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Glycine, N-methyl-N-(1-oxo-9-octadecen-1-yl)-, sodium salt (1:1)"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]"
          ]
        }
      ],
      "attested_by": {
        "CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C21H39NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;+1/p-1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Glycine, N-methyl-N-(1-oxo-9-octadecen-1-yl)-, sodium salt (1:1)"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C21H39NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;+1/p-1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Glycine, N-methyl-N-(1-oxo-9-octadecen-1-yl)-, sodium salt (1:1)"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Glycine, N-methyl-N-(1-oxo-9-octadecen-1-yl)-, sodium salt (1:1)"
        ]
      },
      "attested_by": {
        "Glycine, N-methyl-N-(1-oxo-9-octadecen-1-yl)-, sodium salt (1:1)": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=3624-77-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:131878468;CAS:3624-77-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3624-77-9]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/131878468",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:131878468;CAS:3624-77-9"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[3624-77-9]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0b9401d9-4bda-4f1f-bb95-6abb9d4eb37f",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "3624-77-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=3624-77-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=3624-77-9"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
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      ],
      "rdfs:seeAlso": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/ChemicalSalt"
  ]
}

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