Brightway Flows 1.0
GitHub

2-nitrobutane

fo-7c6782b64987ebd1

Identity

Type
Neutral molecule
CAS
600-24-8
EC
209-989-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-nitrobutane

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SUGZATOHBPXTDV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H9NO2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3
IUPAC name chemrof:IUPAC_name 2-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 CCC(C)[N+](=O)[O-]

Known URLs

8

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=600-24-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.082 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3020968 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=17664 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/43902K4WXZ enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.727H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11749 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27894380 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
95ce9f9f-ab2d-4966-9f32-ff98ec340a97 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
86c05cb9-ac98-46f1-a696-dd4398ec14e7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b8e9dc23-094f-45d4-b78c-10cfedfd013e Environmental → Air → Indoor EF 3.1 kg 2
bbfd247f-512a-40d1-af1f-7a23ac2f3077 Environmental → Air → Long-term EF 3.1 kg 0
801ea413-80ef-4d9b-b793-a1241d3fb6b7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0d2a9aab-2e50-4cd1-ac9a-4d1a5370c7c8 Environmental → Air → Unknown EF 3.1 kg 2
9ff582a7-a43b-4c5f-9145-b8812db79d0b Environmental → Ground → Agricultural EF 3.1 kg 2
67443e50-7c83-444d-9552-e9cd4ecf2ba5 Environmental → Ground → Non-agricultural EF 3.1 kg 2
62e49e4c-2e73-4ec7-a158-76fabc96efef Environmental → Ground → Unknown EF 3.1 kg 2
3db55e5a-4c78-419d-ad34-711c105ca0a9 Environmental → Water → Long-term EF 3.1 kg 0
76f1c3e0-fb6d-4e85-8d0b-09cd4a26d172 Environmental → Water → Ocean EF 3.1 kg 2
71027ff7-7a09-4314-a886-3c14e5ca7a2d Environmental → Water → Surface water EF 3.1 kg 2
87a6959b-45d2-49a4-8e10-42caa2430413 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-7c6782b64987ebd1",
  "prefLabel": [
    {
      "@value": "2-nitrobutane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Butane, 2-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:600-24-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=600-24-8"
        ],
        "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": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:11749"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC(C)[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "SUGZATOHBPXTDV-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "SUGZATOHBPXTDV-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:11749"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC(C)[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCC(C)[N+](=O)[O-]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "2-nitrobutane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC(C)[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "CCC(C)[N+](=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/C4H9NO2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "2-nitrobutane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC(C)[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C4H9NO2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-nitrobutane"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "2-nitrobutane"
        ]
      },
      "attested_by": {
        "2-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": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC(C)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC(C)[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": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC(C)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CCC(C)[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=J2.727H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11749;CAS:600-24-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-24-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.009.082",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11749;CAS:600-24-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-24-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=600-24-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11749;CAS:600-24-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-24-8]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID3020968",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11749;CAS:600-24-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-24-8]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=17664",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11749;CAS:600-24-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-24-8]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/43902K4WXZ",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11749;CAS:600-24-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-24-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/11749",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11749;CAS:600-24-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[600-24-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27894380",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:11749;CAS:600-24-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[600-24-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0d2a9aab-2e50-4cd1-ac9a-4d1a5370c7c8",
    "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": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "600-24-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=600-24-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=600-24-8"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "209-989-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=209-989-5"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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