Consensus flow list

Identity

Type
Neutral molecule
CAS
77745-66-5
EC
278-758-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Triisotridecyl Phosphite

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IVINYWARLXOTLP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C39H81O3P/c1-37(2)31-25-19-13-7-10-16-22-28-34-40-43(41-35-29-23-17-11-8-14-20-26-32-38(3)4)42-36-30-24-18-12-9-15-21-27-33-39(5)6/h37-39H,7-36H2,1-6H3
IUPAC name chemrof:IUPAC_name Triisotridecyl Phosphite
Molecular formula chemrof:molecular_formula C39H81O3P
Molecular mass chemrof:molecular_mass 629.048
Monoisotopic mass chemrof:monoisotopic_mass 628.592333
SMILES string chemrof:smiles_string CC(C)CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C

Known URLs

7

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=77745-66-5 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.071.578 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20228365 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/XKL37X6CC3 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.645.918F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/22630279 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q83108343 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e7e6e0eb-c450-4d6f-b894-a4f193201a06 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
9041144b-2796-4980-b0da-5fa6a026ecf3 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e605bd52-316c-4a01-b059-bab56624d522 Environmental → Air → Indoor EF 3.1 kg 2
74bb3b27-f4dd-4d5e-a7cc-d16fea283796 Environmental → Air → Long-term EF 3.1 kg 0
245f74ec-6c1e-442d-b4bc-521aca764698 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
aa0c0f84-c184-4c90-a6ab-c52bbddde40c Environmental → Air → Unknown EF 3.1 kg 2
5934475c-6c72-4c59-b3fd-c7fb10cfe00a Environmental → Ground → Agricultural EF 3.1 kg 2
3fcb55fd-573a-46a6-a540-d47c3cada247 Environmental → Ground → Non-agricultural EF 3.1 kg 2
46464e3a-76e9-4032-ac15-b880a67449b4 Environmental → Ground → Unknown EF 3.1 kg 2
db5bbdba-aafa-4787-8437-5d3abca67503 Environmental → Water → Long-term EF 3.1 kg 0
68119ed3-24f7-463b-b7fd-11d3f6b5f853 Environmental → Water → Ocean EF 3.1 kg 2
7101fc87-4113-42d6-b671-3ebe90016970 Environmental → Water → Surface water EF 3.1 kg 2
e60d530f-c233-4615-b6b7-a3bfec7cb3b3 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-f9d5e3a770fed84c",
  "prefLabel": [
    {
      "@value": "Triisotridecyl Phosphite",
      "@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": "Mark CH 305",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77745-66-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77745-66-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Markphos TTDP",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77745-66-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77745-66-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphorous acid, triisotridecyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77745-66-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77745-66-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tris(isotridecyl)phosphite",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77745-66-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77745-66-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C39H81O3P"
      ],
      "attested_by": {
        "C39H81O3P": [
          "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"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "IVINYWARLXOTLP-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C"
      ],
      "provenance": [
        {
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C39H81O3P/c1-37(2)31-25-19-13-7-10-16-22-28-34-40-43(41-35-29-23-17-11-8-14-20-26-32-38(3)4)42-36-30-24-18-12-9-15-21-27-33-39(5)6/h37-39H,7-36H2,1-6H3"
      ],
      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C39H81O3P/c1-37(2)31-25-19-13-7-10-16-22-28-34-40-43(41-35-29-23-17-11-8-14-20-26-32-38(3)4)42-36-30-24-18-12-9-15-21-27-33-39(5)6/h37-39H,7-36H2,1-6H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Triisotridecyl Phosphite"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "Triisotridecyl Phosphite": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        629.048
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "629.048": [
          "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": [
        628.592333
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C"
          ]
        }
      ],
      "attested_by": {
        "628.592333": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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  ],
  "created_from": {
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    "seed_uuid": "245f74ec-6c1e-442d-b4bc-521aca764698",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
      "provenance": {
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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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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