Brightway Flows 1.0
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2-methylpiperazine

fo-7b1ee739cc44161e

Identity

Type
Neutral molecule
CAS
109-07-9
EC
203-644-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-methylpiperazine

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JOMNTHCQHJPVAZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3
IUPAC name chemrof:IUPAC_name 2-methylpiperazine
Molecular formula chemrof:molecular_formula C5H12N2
Molecular mass chemrof:molecular_mass 100.165
Monoisotopic mass chemrof:monoisotopic_mass 100.100048
SMILES string chemrof:smiles_string CC1CNCCN1

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=109-07-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.314 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1021900 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5277 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/D0LWN1061P enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J68.144J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/66057 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27275945 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a6783759-6d0f-44a5-94ce-25ab52560f9a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
56763e94-c92e-416e-af8e-1b95a1ba86b0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
09660463-24d5-42d2-b1a9-c94805b7ae17 Environmental → Air → Indoor EF 3.1 kg 2
283e78ef-18aa-40ff-847c-11b6a229dc50 Environmental → Air → Long-term EF 3.1 kg 0
02a8baf7-467c-4332-bd08-483391b46e62 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
50875c4b-6903-4ab4-8fc1-041744ce03ae Environmental → Air → Unknown EF 3.1 kg 2
86e0090a-f754-4933-aff4-0c2542126ad3 Environmental → Ground → Agricultural EF 3.1 kg 2
3ca63c95-834d-4ccb-85be-fb002a0225c4 Environmental → Ground → Non-agricultural EF 3.1 kg 2
0f7e47fd-649b-4281-8fa1-576f82978dd3 Environmental → Ground → Unknown EF 3.1 kg 2
ddce44da-84cb-44ca-b3be-9f32f39d7510 Environmental → Water → Long-term EF 3.1 kg 0
e8a922a7-78b8-4892-8fa4-12926f3cfef7 Environmental → Water → Ocean EF 3.1 kg 2
46da025e-b01e-445e-aa0a-5b8d3d9148e6 Environmental → Water → Surface water EF 3.1 kg 2
579d1665-fa28-402d-b26c-1dcda7233531 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-7b1ee739cc44161e",
  "prefLabel": [
    {
      "@value": "2-methylpiperazine",
      "@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": "(±)-2-Methylpiperazine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:109-07-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=109-07-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Piperazine, 2-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:109-07-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=109-07-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Piperazine, 2-methyl-, (±)-",
      "@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=109-07-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C5H12N2"
      ],
      "attested_by": {
        "C5H12N2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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        "JOMNTHCQHJPVAZ-UHFFFAOYSA-N"
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      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC1CNCCN1"
          ]
        }
      ],
      "attested_by": {
        "CC1CNCCN1": [
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3"
      ],
      "provenance": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
        "InChI=1S/C5H12N2/c1-5-4-6-2-3-7-5/h5-7H,2-4H2,1H3": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-methylpiperazine"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "2-methylpiperazine": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        100.165
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "100.165": [
          "rdkit_post_consensus",
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        ]
      },
      "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": [
        100.100048
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "100.100048": [
          "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=J68.144J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:66057;CAS:109-07-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[109-07-9]"
      }
    },
    {
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[109-07-9]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=109-07-9",
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    },
    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[109-07-9]"
      }
    },
    {
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[109-07-9]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "02a8baf7-467c-4332-bd08-483391b46e62",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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      "@value": [
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      ],
      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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    "http://semanticscience.org/resource/CHEMINF_000447": {
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        "prov:wasDerivedFrom": "ec_numbers"
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  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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