S-(+)-2-methyl-n-nitrosopiperidine

UUID 4d9a8790-3ddd-11dd-98c3-0050c2490048

Flow Object ID fo-93243c1a48dc7751

Source EF 3.1

Context Environmental → Ground → Unknown

CAS Numbers 36702-44-0

prefLabel

Language	Value	Provenance
`en`	`S-(+)-2-methyl-n-nitrosopiperidine`

References

Shared Properties

Predicate	Value
InChIKey	`SSDMRRKACNNGMA-UHFFFAOYSA-N, SSPVLHFEMWOTGD-LURJTMIESA-N`
InChI	`InChI=1S/C20H15N3O/c1-14-11-12-23-18(13-14)21-19(20(23)22-24)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3, InChI=1S/C6H12N2O/c1-6-4-2-3-5-8(6)7-9/h6H,2-5H2,1H3/t6-/m0/s1`
IUPAC name	`(2S)-2-methyl-1-nitroso-piperidine, (2S)-2-methyl-1-nitrosopiperidine, 7-methyl-3-nitroso-2-(4-phenylphenyl)imidazo[1,2-a]pyridine`
Molecular formula	`C20H15N3O, C6H12N2O`
SMILES	`CC1=CC2=NC(=C(N2C=C1)N=O)C3=CC=C(C=C3)C4=CC=CC=C4, CC1CCCCN1N=O, C[C@H]1CCCCN1N=O`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`4d9a8790-3ddd-11dd-98c3-0050c2490048`	s-(+)-2-methyl-n-nitrosopiperidine

Concept Associations

Source List	Source Flow	Source Context	Unit	Match Type	Conversion	Provenance
EF 3.1	s-(+)-2-methyl-n-nitrosopiperidine	Emissions/Emissions to soil/Emissions to soil, unspecified	kg	`exactMatch`	—

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field	Change Count	Latest Time	Transformers	Latest Comment
`cas_match_labels`	1	`—`	consensus_match	group_key=s-(+)-2-methyl-n-nitrosopiperidine\|\|dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=[]; cas_sources={'36702-44-0': []}; assigned CAS labels from group consensus; object_uuid=fo-93243c1a48dc7751: {'36702-44-0': 'exactMatch'}

Context Attributes

Attribute	Value
dimension	Environmental
media	Ground
geography	Unknown

Consensus Changes

Field	Old Value	New Value	Comment
`cas_match_labels`	`None`	`{'36702-44-0': 'exactMatch'}`	group_key=s-(+)-2-methyl-n-nitrosopiperidine\|\|dimension=Environmental > media=Air > strata=Aircraft cruise height; group_sources=[]; cas_sources={'36702-44-0': []}; assigned CAS labels from group consensus; object_uuid=fo-93243c1a48dc7751: {'36702-44-0': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
  "uuid": "4d9a8790-3ddd-11dd-98c3-0050c2490048",
  "name": null,
  "cas_numbers": [
    "36702-44-0"
  ],
  "ec_numbers": [],
  "context": {
    "dimension": "Environmental",
    "media": "Ground",
    "geography": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
    {
      "method_uuid": "2299222a-bbd8-474f-9d4f-4dd1f18aea7c",
      "name": "Human toxicity, cancer",
      "methodology": "Environmental Footprint",
      "impact_category": "Cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh) ",
      "characterization_factor": 3.4798e-6
    },
    {
      "method_uuid": "503699e0-eca9-4089-8bf8-e0f49c93e578",
      "name": "Human toxicity, cancer_organics",
      "methodology": "Environmental Footprint",
      "impact_category": "Cancer human health effects",
      "impact_indicator": "Comparative Toxic Unit for human (CTUh) ",
      "characterization_factor": 3.4798e-6
    }
  ],
  "source": "EF 3.1",
  "identifier": "4d9a8790-3ddd-11dd-98c3-0050c2490048",
  "input_datasets": [
    "EF 3.1"
  ],
  "source_refs": [
    {
      "list_name": "EF",
      "list_version": "3.1",
      "source_flow_uuid": "4d9a8790-3ddd-11dd-98c3-0050c2490048",
      "source_flow_name": "s-(+)-2-methyl-n-nitrosopiperidine",
      "source_metadata": {
        "input_file": "/home/cmutel/.local/share/consensus-flow-list/ef-31-flows.json",
        "input_dataset": "EF 3.1",
        "original_context": [
          "Emissions",
          "Emissions to soil",
          "Emissions to soil, unspecified"
        ]
      }
    }
  ],
  "prefLabel": [
    {
      "@value": "S-(+)-2-methyl-n-nitrosopiperidine",
      "@language": "en",
      "source": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "_sources": {
    "prefLabel": "normalize_name_case",
    "name": "bootstrap_labels",
    "synonyms": "bootstrap_labels",
    "context": "default_context_mapping",
    "context_iri": "default_context_mapping",
    "unit_iri": "unit_normalization",
    "properties": "enrich_references",
    "skos:definition": "enrich_references",
    "references": "enrich_references",
    "cas_match_labels": "consensus_match"
  },
  "context_iri": "https://vocab.brightway.one/flow-contexts/envi-grou-unkn",
  "unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C20H15N3O",
        "C6H12N2O"
      ],
      "rdfs:label": "Molecular formula",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93193",
          "CID:487358"
        ],
        "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "SSDMRRKACNNGMA-UHFFFAOYSA-N",
        "SSPVLHFEMWOTGD-LURJTMIESA-N"
      ],
      "rdfs:label": "InChIKey",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93193",
          "CID:487358"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChIKey"
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC1=CC2=NC(=C(N2C=C1)N=O)C3=CC=C(C=C3)C4=CC=CC=C4",
        "CC1CCCCN1N=O",
        "C[C@H]1CCCCN1N=O"
      ],
      "rdfs:label": "SMILES",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93193",
          "CID:487358"
        ],
        "prov:wasDerivedFrom": "pubchem.props.SMILES"
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C20H15N3O/c1-14-11-12-23-18(13-14)21-19(20(23)22-24)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13H,1H3",
        "InChI=1S/C6H12N2O/c1-6-4-2-3-5-8(6)7-9/h6H,2-5H2,1H3/t6-/m0/s1"
      ],
      "rdfs:label": "InChI",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93193",
          "CID:487358"
        ],
        "prov:wasDerivedFrom": "pubchem.props.InChI"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "(2S)-2-methyl-1-nitroso-piperidine",
        "(2S)-2-methyl-1-nitrosopiperidine",
        "7-methyl-3-nitroso-2-(4-phenylphenyl)imidazo[1,2-a]pyridine"
      ],
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93193",
          "CID:487358"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "skos:definition": [],
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.600.690D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:487358;CAS:36702-44-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[36702-44-0]"
      }
    },
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.453H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93193;CAS:36702-44-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[36702-44-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=36702-44-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "36702-44-0"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID1020853",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93193;CAS:36702-44-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[36702-44-0]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID50189930",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:487358;CAS:36702-44-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[36702-44-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/487358",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:487358;CAS:36702-44-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[36702-44-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/93193",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93193;CAS:36702-44-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[36702-44-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=109922",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:487358;CAS:36702-44-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[36702-44-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q76009680",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93193;CAS:36702-44-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[36702-44-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q83062157",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:487358;CAS:36702-44-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[36702-44-0]"
      }
    }
  ],
  "cas_match_labels": {
    "36702-44-0": "exactMatch"
  },
  "concept_associations": [
    {
      "@type": "xkos:ConceptAssociation",
      "xkos:sourceConcept": {
        "@id": "https://vocab.brightway.one/ef/3.1/flow/4d9a8790-3ddd-11dd-98c3-0050c2490048",
        "skos:prefLabel": "s-(+)-2-methyl-n-nitrosopiperidine",
        "context": "Emissions/Emissions to soil/Emissions to soil, unspecified",
        "qudt:unit": "kg"
      },
      "xkos:targetConcept": {
        "@id": "https://vocab.brightway.dev/elementary-flows/4d9a8790-3ddd-11dd-98c3-0050c2490048"
      },
      "xkos:mapType": {
        "@id": "http://www.w3.org/2004/02/skos/core#exactMatch"
      },
      "provenance": {
        "prov:wasGeneratedBy": "build_concept_associations",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "https://eplca.jrc.ec.europa.eu/permalink/EF3_1/EF-v3.1.zip"
        ]
      }
    }
  ],
  "flow_object_id": "fo-93243c1a48dc7751"
}