Consensus flow list

Identity

Type
Molecular complex
CAS
13780-39-7
EC
237-430-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Oxotitanium Dihydrochloride

Alternative labels

12

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FRYLSAGYQXAKIV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/2ClH.O.Ti/h2*1H;;
IUPAC name chemrof:IUPAC_name ketotitanium;dihydrochloride, oxidanylidenetitanium;dihydrochloride, oxotitanium;dihydrochloride
Molecular formula chemrof:molecular_formula Cl2H2OTi, H2Cl2OTi
Molecular mass chemrof:molecular_mass 136.788
Monoisotopic mass chemrof:monoisotopic_mass 135.896216
SMILES string chemrof:smiles_string O=[Ti].Cl.Cl

Known URLs

4

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=13780-39-7 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.034.013 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1065635 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/83729 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
9599d05e-246e-419a-a31e-4605d875c87c Environmental → Air → Aircraft cruise height EF 3.1 kg 4
9e6a5de5-6045-494d-be83-287c0b546ff1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
f03631e2-02f4-4e2e-9898-d18b7ea092ca Environmental → Air → Indoor EF 3.1 kg 4
cc3256d5-8209-4415-b0b7-699eaad71b0c Environmental → Air → Long-term EF 3.1 kg 0
2a703736-8de8-4d4a-9c63-921aab55d8bf Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
8cd3ebcc-a5cf-425b-8d9e-b60355af69cf Environmental → Air → Unknown EF 3.1 kg 4
a5c5c384-770d-417d-849d-1904cb54e6de Environmental → Ground → Agricultural EF 3.1 kg 4
975b051a-eac6-4ec9-845b-2cb485acc095 Environmental → Ground → Non-agricultural EF 3.1 kg 4
63f678ea-d418-410a-ac3f-2f25df825545 Environmental → Ground → Unknown EF 3.1 kg 4
8f5272f0-4497-4017-9917-47145bb59781 Environmental → Water → Long-term EF 3.1 kg 0
2ee1901b-1f8b-445b-93d9-251d407ac8be Environmental → Water → Ocean EF 3.1 kg 4
9779e469-1c6e-4c5e-a70c-dd5ff71b2d5c Environmental → Water → Surface water EF 3.1 kg 4
a04c4eae-6e8f-4c43-9f80-778d83866aa5 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-f1ff5fa411c7a059",
  "prefLabel": [
    {
      "@value": "Oxotitanium Dihydrochloride",
      "@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": "Dichlorooxotitanium",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13780-39-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13780-39-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Titanium chloride oxide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13780-39-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13780-39-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Titanium chloride oxide (TiCl2O)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13780-39-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13780-39-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Titanium chloride oxide (TiOCl2)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13780-39-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13780-39-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Titanium dichloride oxide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13780-39-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13780-39-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Titanium dichloride oxide (TiCl2O)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13780-39-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Titanium oxy dichloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Titanium oxychloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13780-39-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Titanium, dichlorooxo-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13780-39-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Titanyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Titanyl chloride (TiOCl2)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "https://commonchemistry.cas.org/detail?cas_rn=13780-39-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Titanyl dichloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "Cl2H2OTi",
        "H2Cl2OTi"
      ],
      "attested_by": {
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          "enrich_references.pubchem_semantic"
        ],
        "H2Cl2OTi": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
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          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
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      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "FRYLSAGYQXAKIV-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=[Ti].Cl.Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "O=[Ti].Cl.Cl"
      ],
      "attested_by": {
        "O=[Ti].Cl.Cl": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/2ClH.O.Ti/h2*1H;;"
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      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "ketotitanium;dihydrochloride",
        "oxidanylidenetitanium;dihydrochloride",
        "oxotitanium;dihydrochloride"
      ],
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        136.788
      ],
      "provenance": [
        {
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      ],
      "attested_by": {
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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": {
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      "@value": [
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      },
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  },
  "references": [
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  "created_from": {
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    "seed_uuid": "2a703736-8de8-4d4a-9c63-921aab55d8bf",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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  "classifications": {
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  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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}

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