Consensus flow list

Trp-p-1 Acetate

fo-80eb226b16331fb2

Identity

Type
MolecularComplex
CAS
75104-43-7
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
59 across every transformer

Structure

Structure diagram for Trp-p-1 Acetate

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string UXNRBAJNAWIPGF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H13N3.C2H4O2/c1-7-12-11(8(2)15-13(7)14)9-5-3-4-6-10(9)16-12;1-2(3)4/h3-6,16H,1-2H3,(H2,14,15);1H3,(H,3,4)
IUPAC name chemrof:IUPAC_name 5H-Pyrido[4,3-b]indol-3-amine, 1,4-dimethyl-, acetate
Molecular formula chemrof:molecular_formula C15H17N3O2
Molecular mass chemrof:molecular_mass 271.32
Monoisotopic mass chemrof:monoisotopic_mass 271.132077
SMILES string chemrof:smiles_string CC(=O)O.Cc1c(N)nc(C)c2c1[nH]c1ccccc12

Known URLs

5

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=75104-43-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.249.034 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0021416 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5284473 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81976210 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3e4d9ebd-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
08a91e70-3ddc-11dd-9a40-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
02202b47-8d14-4cfe-96f3-fc45a33b62f2 Environmental → Air → Indoor EF 3.1 kg 2
08a91e70-3ddc-11dd-9a3f-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9a41-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
08a91e70-3ddc-11dd-9a3e-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-9a3c-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-a4f9-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-9a3d-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-9a43-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-a4fa-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
08a91e70-3ddc-11dd-9a42-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
fe0acd60-3ddc-11dd-a4f8-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (59 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-80eb226b16331fb2",
  "prefLabel": [
    {
      "@value": "Trp-p-1 Acetate",
      "@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": "5H-Pyrido[4,3-b]indol-3-amine, 1,4-dimethyl-, acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:75104-43-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=75104-43-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5H-Pyrido[4,3-b]indol-3-amine, 1,4-dimethyl-, acetate (1:?)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:75104-43-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=75104-43-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C15H17N3O2"
      ],
      "attested_by": {
        "C15H17N3O2": [
          "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:5284473"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O.Cc1c(N)nc(C)c2c1[nH]c1ccccc12"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "UXNRBAJNAWIPGF-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "UXNRBAJNAWIPGF-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:5284473"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O.Cc1c(N)nc(C)c2c1[nH]c1ccccc12"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(=O)O.Cc1c(N)nc(C)c2c1[nH]c1ccccc12"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "5H-Pyrido[4,3-b]indol-3-amine, 1,4-dimethyl-, acetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O.Cc1c(N)nc(C)c2c1[nH]c1ccccc12"
          ]
        }
      ],
      "attested_by": {
        "CC(=O)O.Cc1c(N)nc(C)c2c1[nH]c1ccccc12": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C13H13N3.C2H4O2/c1-7-12-11(8(2)15-13(7)14)9-5-3-4-6-10(9)16-12;1-2(3)4/h3-6,16H,1-2H3,(H2,14,15);1H3,(H,3,4)"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "5H-Pyrido[4,3-b]indol-3-amine, 1,4-dimethyl-, acetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O.Cc1c(N)nc(C)c2c1[nH]c1ccccc12"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C13H13N3.C2H4O2/c1-7-12-11(8(2)15-13(7)14)9-5-3-4-6-10(9)16-12;1-2(3)4/h3-6,16H,1-2H3,(H2,14,15);1H3,(H,3,4)": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "5H-Pyrido[4,3-b]indol-3-amine, 1,4-dimethyl-, acetate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "5H-Pyrido[4,3-b]indol-3-amine, 1,4-dimethyl-, acetate"
        ]
      },
      "attested_by": {
        "5H-Pyrido[4,3-b]indol-3-amine, 1,4-dimethyl-, acetate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        271.32
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C2C(=C(N=C1N)C)C3=CC=CC=C3N2.CC(=O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O.Cc1c(N)nc(C)c2c1[nH]c1ccccc12"
          ]
        }
      ],
      "attested_by": {
        "271.32": [
          "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": [
        271.132077
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1=C2C(=C(N=C1N)C)C3=CC=CC=C3N2.CC(=O)O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)O.Cc1c(N)nc(C)c2c1[nH]c1ccccc12"
          ]
        }
      ],
      "attested_by": {
        "271.132077": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.249.034",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5284473;CAS:75104-43-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[75104-43-7]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=75104-43-7",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5284473;CAS:75104-43-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[75104-43-7]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID0021416",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5284473;CAS:75104-43-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[75104-43-7]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/5284473",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5284473;CAS:75104-43-7"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[75104-43-7]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81976210",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5284473;CAS:75104-43-7"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[75104-43-7]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "02202b47-8d14-4cfe-96f3-fc45a33b62f2",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_neutral",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/MolecularComplex"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "75104-43-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=75104-43-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=75104-43-7"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "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/MolecularComplex"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.