Consensus flow list

Identity

Type
Neutral molecule
CAS
90-05-1
EC
201-964-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Guaiacol

Alternative labels

17

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string LHGVFZTZFXWLCP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
IUPAC name chemrof:IUPAC_name Guaiacol
Molecular formula chemrof:molecular_formula C7H8O2
Molecular mass chemrof:molecular_mass 124.139
Monoisotopic mass chemrof:monoisotopic_mass 124.052429, 124.05243
SMILES string chemrof:smiles_string COc1ccccc1O

Known URLs

43

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=26247-00-7 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=26638-03-9 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=90-05-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28591 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.786 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.113.503 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0023113 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB11359 enrich_references.pubchem_identifier_url
drugcentral drugcentral:1334 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/1334 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3815 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=760376 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL13766 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/guaiacol enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6JKA7MAH9C enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0001398 enrich_references.chebi_xrefs
hts.usitc.gov https://hts.usitc.gov/search?query=2909.50.20.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.217D enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C01502 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/C15572 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00117 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C01502 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/C15572 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/C23050 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00117 enrich_references.pubchem_identifier_url
knapsack knapsack:C00002654 enrich_references.chebi_xrefs
knapsack knapsack:C00029459 enrich_references.chebi_xrefs
lincs.smallmolecule lincs.smallmolecule:LSM-6001 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37774 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-400 enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C76663 enrich_references.pubchem_identifier_url
patent patent:RU94026717 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:JZ3 enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL13766 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/460 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=107096 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/22103597 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23587706 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24295708 enrich_references.chebi_xrefs
reaxys reaxys:508112 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/5031 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q412403 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Guaiacol enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
68d1618f-1603-44ae-b09e-60b4bbc5a3a4 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
55d1cf07-71ee-4f59-8fd3-d9528ea5457e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
36e6b4f9-85f7-405b-a014-7b46d88955f7 Environmental → Air → Indoor EF 3.1 kg 2
24c27d91-1c69-4e0c-8d95-55b7b0c2ca57 Environmental → Air → Long-term EF 3.1 kg 0
6efba440-4a72-48fc-986d-9ce5c3fab462 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
52ac9f11-d5a9-4705-8daa-93c57ffe8b7b Environmental → Air → Unknown EF 3.1 kg 2
1196df0b-20b6-471f-b3d4-a69070f50ca8 Environmental → Ground → Agricultural EF 3.1 kg 2
4a4b2d14-d3d1-4072-a88d-f4b6968aa906 Environmental → Ground → Non-agricultural EF 3.1 kg 2
ca04d06d-38a3-4708-af43-5816cbddf223 Environmental → Ground → Unknown EF 3.1 kg 2
73a8dbca-9968-4356-a1c7-cb4593c1ecfd Environmental → Water → Long-term EF 3.1 kg 0
08922f8f-8633-41d6-94c7-a8ed67333911 Environmental → Water → Ocean EF 3.1 kg 2
0995efcd-9114-44a0-bed9-ad3eb03ec832 Environmental → Water → Surface water EF 3.1 kg 2
80113b6c-24b1-4db2-9502-96bc3970c8ac Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-928d5ebc548b4705",
  "prefLabel": [
    {
      "@value": "Guaiacol",
      "@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": "1-Hydroxy-2-methoxybenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28591"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Hydroxyanisole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28591"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Methoxyl-4-vinylphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:90-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=90-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-methoxyphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28591"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Anastil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:90-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=90-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Catechol monomethyl ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28591"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Guaiastil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:90-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=90-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D006139",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:90-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=90-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methylcatechol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:90-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=90-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "o-Guaiacol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:90-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=90-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "o-Hydroxyanisole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:90-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=90-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "o-Methoxyphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28591"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "O-Methyl catechol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:90-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=90-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, 2-methoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:90-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=90-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, o-methoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:90-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=90-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pyrocatechol monomethyl ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:90-05-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=90-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pyroguaiac acid",
      "@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=90-05-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H8O2"
      ],
      "attested_by": {
        "C7H8O2": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.chebi_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccccc1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COc1ccccc1O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Guaiacol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccccc1O"
          ]
        }
      ],
      "attested_by": {
        "COc1ccccc1O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3"
      ],
      "provenance": [
        {
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        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccccc1O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3": [
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "LHGVFZTZFXWLCP-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "LHGVFZTZFXWLCP-UHFFFAOYSA-N": [
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          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
        },
        {
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccccc1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        124.139
      ],
      "attested_by": {
        "124.139": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "chebi.basic_property_values.mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccccc1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
        124.052429,
        124.05243
      ],
      "attested_by": {
        "124.05243": [
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        ],
        "124.052429": [
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        ]
      },
      "rdfs:label": "Monoisotopic mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC1=CC=CC=C1O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COc1ccccc1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
        0
      ],
      "attested_by": {
        "0": [
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        ]
      },
      "rdfs:label": "Elemental charge",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
      "provenance": {
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