Consensus flow list

Identity

Type
Neutral molecule
CAS
31127-54-5
EC
447-000-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Thbp

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZRDYULMDEGRWRC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)11(16)9-5-6-10(15)13(18)12(9)17/h1-6,14-15,17-18H
IUPAC name chemrof:IUPAC_name (4-Hydroxyphenyl)(2,3,4-trihydroxyphenyl)methanone
Molecular formula chemrof:molecular_formula C13H10O5
Molecular mass chemrof:molecular_mass 246.218
Monoisotopic mass chemrof:monoisotopic_mass 246.052823
SMILES string chemrof:smiles_string O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O

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=31127-54-5 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.130.863 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5047956 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182152 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4LA53WCH2Y enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J93.685E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/919792 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q65643380 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ad2c6889-1856-4a37-b893-7b4eaa0a04d1 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
21bf2d9c-44d8-483d-82db-a0a496a54aaa Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
d22b66f0-fd24-4cac-9e55-08d84d92ad7e Environmental → Air → Indoor EF 3.1 kg 4
ab019494-25c7-4c8f-ae63-528dda975d9f Environmental → Air → Long-term EF 3.1 kg 0
f8912c45-9634-4cff-a1da-5e8e75a0191e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
c621ae44-6d28-4ef2-87fe-2023fa45c276 Environmental → Air → Unknown EF 3.1 kg 4
e8980d39-7256-4d92-84e9-9a28e6119e9d Environmental → Ground → Agricultural EF 3.1 kg 4
c3945240-bf8c-4360-bf09-e2edba8ce50f Environmental → Ground → Non-agricultural EF 3.1 kg 4
ab8fda6f-e162-402c-bf75-5e6fe4b07791 Environmental → Ground → Unknown EF 3.1 kg 4
3fa03298-9cf1-44ba-9e70-3c0eaa6edf7f Environmental → Water → Long-term EF 3.1 kg 0
8a8ac214-1b06-4104-879c-1080554867d4 Environmental → Water → Ocean EF 3.1 kg 4
cf49492e-39ef-4c18-88f8-43c5b6a14b61 Environmental → Water → Surface water EF 3.1 kg 4
ca5d4775-03b6-4bd0-9334-d8864e3683e9 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-038560a8e34c1b85",
  "prefLabel": [
    {
      "@value": "Thbp",
      "@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": "(4-Hydroxyphenyl)(2,3,4-trihydroxyphenyl)methanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:31127-54-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=31127-54-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,3,4,4′-Tetrahydroxybenzophenone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:31127-54-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=31127-54-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4,2′,3′,4′-Tetrahydroxybenzophenone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:31127-54-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=31127-54-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzophenone, 2,3,4,4′-tetrahydroxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=31127-54-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methanone, (4-hydroxyphenyl)(2,3,4-trihydroxyphenyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=31127-54-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H10O5"
      ],
      "attested_by": {
        "C13H10O5": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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        "ZRDYULMDEGRWRC-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/smiles_string": {
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        },
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
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      ],
      "provenance": [
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        },
        {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O"
          ]
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      ],
      "attested_by": {
        "246.218": [
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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": [
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      ],
      "provenance": [
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      ],
      "attested_by": {
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      },
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    }
  },
  "references": [
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  "created_from": {
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    "seed_uuid": "21bf2d9c-44d8-483d-82db-a0a496a54aaa",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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  "classifications": {
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      "rdfs:seeAlso": [
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  "origin_qualifier": null,
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  "parent_intervention_id": null,
  "@type": [
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}

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