Consensus flow list

Identity

Type
NeutralMolecule
CAS
627-05-4
EC
210-980-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1-nitrobutane

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NALZTFARIYUCBY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3
IUPAC name chemrof:IUPAC_name 1-nitrobutane
Molecular formula chemrof:molecular_formula C4H9NO2
Molecular mass chemrof:molecular_mass 103.121
Monoisotopic mass chemrof:monoisotopic_mass 103.063329
SMILES string chemrof:smiles_string CCCC[N+](=O)[O-]

Known URLs

12

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=52006-62-9 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=627-05-4 enrich_references.consensus_cas_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:138425 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.983 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8020967 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3648 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1448549 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7R02589S2G enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.695K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12302 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1993 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27268734 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f102e1c2-f9ae-4f58-87af-611e953755e7 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
83f761e8-52b3-4410-9d9e-e6abba37f5a8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
ad0f863e-d5eb-4ad2-a1c0-dd8f248d98aa Environmental → Air → Indoor EF 3.1 kg 0
3f96bb4e-35d9-4495-b634-7085f1544367 Environmental → Air → Long-term EF 3.1 kg 0
0f535432-8d8b-4167-8ea5-3370467f08c8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
5ae0eaea-3c72-405f-80c9-565f3d988a05 Environmental → Air → Unknown EF 3.1 kg 0
0ccd998e-dc9a-42fb-9aea-b7da7d78f48b Environmental → Ground → Agricultural EF 3.1 kg 0
8a18e08f-c2b1-4f47-9063-90c71adaa5fa Environmental → Ground → Non-agricultural EF 3.1 kg 0
f3c0639c-b9d4-40cf-bc94-7d712d9e3b83 Environmental → Ground → Unknown EF 3.1 kg 0
04e1280d-10f9-4601-90d7-3c5d5582ae77 Environmental → Water → Long-term EF 3.1 kg 0
c27462de-8b73-4d1a-b79d-158db29448cb Environmental → Water → Ocean EF 3.1 kg 0
f135940a-f1e6-4b13-a356-381caf6bb9a6 Environmental → Water → Surface water EF 3.1 kg 0
178c6749-bddc-47a9-8206-e1e2de171c8d Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-daf7a83304046094",
  "prefLabel": [
    {
      "@value": "1-nitrobutane",
      "@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": "Butane, 1-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:627-05-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=627-05-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C4H9NO2"
      ],
      "attested_by": {
        "C4H9NO2": [
          "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:12302"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "NALZTFARIYUCBY-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "NALZTFARIYUCBY-UHFFFAOYSA-N": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
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        "CCCC[N+](=O)[O-]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "CCCC[N+](=O)[O-]"
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        }
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
            "1-nitrobutane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC[N+](=O)[O-]"
          ]
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      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1-nitrobutane"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1-nitrobutane"
        ]
      },
      "attested_by": {
        "1-nitrobutane": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        103.121
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "103.121": [
          "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": [
        103.063329
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "103.063329": [
          "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=J1.695K",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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    },
    {
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  ],
  "created_from": {
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    "seed_uuid": "04e1280d-10f9-4601-90d7-3c5d5582ae77",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
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  },
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      "rdfs:seeAlso": [
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  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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}

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