Brightway Flows 1.0
GitHub

6-[(1-oxomethyloctyl)amino]hexanoic Acid

fo-52385667aef12316

Identity

Type
Neutral molecule
CAS
71902-23-3
EC
276-173-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 6-[(1-oxomethyloctyl)amino]hexanoic Acid

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KWAKSEGGFHCMJS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H29NO3/c1-13(2)9-5-3-6-10-14(17)16-12-8-4-7-11-15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)
IUPAC name chemrof:IUPAC_name 6-[(1-Oxoisononyl)amino]hexanoic acid
Molecular formula chemrof:molecular_formula C15H29NO3
Molecular mass chemrof:molecular_mass 271.401
Monoisotopic mass chemrof:monoisotopic_mass 271.214744
SMILES string chemrof:smiles_string CC(C)CCCCCC(=O)NCCCCCC(=O)O

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=71902-23-3 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.069.228 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/U53392943W enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J305.179J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/166214 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27290696 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
19d4f5c4-714d-46c4-a038-bbca6cee04dc Environmental → Air → Aircraft cruise height EF 3.1 kg 4
e278d9b7-cab9-446a-99a7-4b60a7835936 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
c437cb38-df86-4104-a5ba-ee7799c88a6f Environmental → Air → Indoor EF 3.1 kg 4
a2310d09-3aad-4efe-8137-352d2c1b0461 Environmental → Air → Long-term EF 3.1 kg 0
672b9bad-1b7c-4c45-9c7e-181ecd124b47 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
7b4aa664-c2e3-4bc0-9012-7c4a5b835d71 Environmental → Air → Unknown EF 3.1 kg 4
5b70f3c9-0b3d-4735-8d6b-df6864d76988 Environmental → Ground → Agricultural EF 3.1 kg 4
94e2ed1c-ab86-428d-b09b-81e10ebbeecb Environmental → Ground → Non-agricultural EF 3.1 kg 4
af2a1286-2f73-44f4-83f1-215084e8c78d Environmental → Ground → Unknown EF 3.1 kg 4
d8039c11-a5a6-4deb-9212-f6f56f6afa43 Environmental → Water → Long-term EF 3.1 kg 0
1f597a9c-975d-46dd-b6be-c3d0d65f5fb7 Environmental → Water → Ocean EF 3.1 kg 4
01121efe-f7e9-484c-a0b7-41b1bc812d0c Environmental → Water → Surface water EF 3.1 kg 4
7b00acc0-0c94-43c6-8ddc-a7995c27a936 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-52385667aef12316",
  "prefLabel": [
    {
      "@value": "6-[(1-oxomethyloctyl)amino]hexanoic 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": "6-[(1-Oxoisononyl)amino]hexanoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:71902-23-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=71902-23-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexanoic acid, 6-[(1-oxoisononyl)amino]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:71902-23-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=71902-23-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C15H29NO3"
      ],
      "attested_by": {
        "C15H29NO3": [
          "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": [
            "CID:166214"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCC(=O)NCCCCCC(=O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "KWAKSEGGFHCMJS-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "KWAKSEGGFHCMJS-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:166214"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCC(=O)NCCCCCC(=O)O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)CCCCCC(=O)NCCCCCC(=O)O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "6-[(1-Oxoisononyl)amino]hexanoic acid"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCC(=O)NCCCCCC(=O)O"
          ]
        }
      ],
      "attested_by": {
        "CC(C)CCCCCC(=O)NCCCCCC(=O)O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C15H29NO3/c1-13(2)9-5-3-6-10-14(17)16-12-8-4-7-11-15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "6-[(1-Oxoisononyl)amino]hexanoic acid"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCC(=O)NCCCCCC(=O)O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C15H29NO3/c1-13(2)9-5-3-6-10-14(17)16-12-8-4-7-11-15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "6-[(1-Oxoisononyl)amino]hexanoic acid"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "6-[(1-Oxoisononyl)amino]hexanoic acid"
        ]
      },
      "attested_by": {
        "6-[(1-Oxoisononyl)amino]hexanoic acid": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        271.401
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCC(=O)NCCCCCC(=O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCC(=O)NCCCCCC(=O)O"
          ]
        }
      ],
      "attested_by": {
        "271.401": [
          "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": [
        271.214744
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCC(=O)NCCCCCC(=O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCC(=O)NCCCCCC(=O)O"
          ]
        }
      ],
      "attested_by": {
        "271.214744": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J305.179J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:166214;CAS:71902-23-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[71902-23-3]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.069.228",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:166214;CAS:71902-23-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[71902-23-3]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=71902-23-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "71902-23-3"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/U53392943W",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:166214;CAS:71902-23-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[71902-23-3]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/166214",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:166214;CAS:71902-23-3"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[71902-23-3]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27290696",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:166214;CAS:71902-23-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[71902-23-3]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "01121efe-f7e9-484c-a0b7-41b1bc812d0c",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "71902-23-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=71902-23-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=71902-23-3"
        }
      ],
      "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": {
      "@value": [
        "276-173-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=276-173-3"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Something wrong here?

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close