Brightway Flows 1.0
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3-nitro-3-hexene

fo-bb9a22646a475c5f

Identity

Type
Neutral molecule
CAS
4812-22-0
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 3-nitro-3-hexene

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LDKGEUAGEISBIX-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3
IUPAC name chemrof:IUPAC_name 3-nitro-3-hexene
Molecular formula chemrof:molecular_formula C6H11NO2
Molecular mass chemrof:molecular_mass 129.159
Monoisotopic mass chemrof:monoisotopic_mass 129.078979
SMILES string chemrof:smiles_string CCC=C(CC)[N+](=O)[O-]

Known URLs

4

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=4812-22-0 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4020955 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/20950 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q81976206 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
1f3199aa-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fe0acd60-3ddc-11dd-ad4d-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c2dd4340-6a22-40e9-85a1-889de0092bae Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-a757-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-ad4e-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fe0acd60-3ddc-11dd-a756-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-a754-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-ad52-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-a755-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-ad50-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-ad53-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
fe0acd60-3ddc-11dd-ad4f-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
85b9cb4e29157449d5fc7e8c8226da20483ecb45 Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
fe0acd60-3ddc-11dd-ad51-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-bb9a22646a475c5f",
  "prefLabel": [
    {
      "@value": "3-nitro-3-hexene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "3-Hexene, 3-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4812-22-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6H11NO2"
      ],
      "attested_by": {
        "C6H11NO2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:20950"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "CCC=C(CC)[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "LDKGEUAGEISBIX-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "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": [
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      ],
      "provenance": [
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        {
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      ],
      "attested_by": {
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        ]
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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        },
        {
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          "prov:hadPrimarySource": [
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          ]
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      ],
      "attested_by": {
        "InChI=1S/C6H11NO2/c1-3-5-6(4-2)7(8)9/h5H,3-4H2,1-2H3": [
          "opsin_iupac",
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3-nitro-3-hexene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "3-nitro-3-hexene"
        ]
      },
      "attested_by": {
        "3-nitro-3-hexene": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        129.159
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC=C(CC)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC=C(CC)[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "129.159": [
          "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": [
        129.078979
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC=C(CC)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC=C(CC)[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "129.078979": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=4812-22-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4812-22-0]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID4020955",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4812-22-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/20950",
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:20950;CAS:4812-22-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[4812-22-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81976206",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:20950;CAS:4812-22-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4812-22-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1f3199aa-6556-11dd-ad8b-0800200c9a66",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "4812-22-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=4812-22-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=4812-22-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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