Consensus flow list

Identity

Type
NeutralMolecule
CAS
452-86-8
EC
207-214-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for 4-Methylcatechol

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ZBCATMYQYDCTIZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H8O2/c1-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3
IUPAC name chemrof:IUPAC_name 4-Methylcatechol
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 Cc1ccc(O)c(O)c1

Known URLs

24

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=452-86-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17254 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.006.559 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5020861 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB04120 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB04120 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=17489 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL158766 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/12GLI7JGB3 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000873 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.755J enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C06730 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C06730 enrich_references.pubchem_identifier_url
knapsack knapsack:C00002660 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37477 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:MCT enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL158766 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9958 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=002963 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/18499097 enrich_references.chebi_xrefs
reaxys reaxys:636512 enrich_references.chebi_xrefs
umbbd.compound umbbd.compound:c0126 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q15303189 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/4-Methylcatechol enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
48e6cc3e-0fe5-43f1-a110-d120c052f1bb Environmental → Air → Aircraft cruise height EF 3.1 kg 4
f43e30a4-014f-4fb3-b03d-44cddb03bc94 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
0fddc062-6d15-4c7f-a799-86327cd0004e Environmental → Air → Indoor EF 3.1 kg 4
026b3b61-b687-4e3c-af2f-3eab446fe954 Environmental → Air → Long-term EF 3.1 kg 0
7542aa0d-5643-4b3d-b0de-6c5356de04b1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
511a70e2-9179-4c8e-87e5-dd1572d2d324 Environmental → Air → Unknown EF 3.1 kg 4
50e4d852-bbd9-4e3a-b185-a83d6f6c91da Environmental → Ground → Agricultural EF 3.1 kg 4
d2afe5ef-2776-4ef8-89a1-c9c416195c0b Environmental → Ground → Non-agricultural EF 3.1 kg 4
008aaf3c-44b8-4342-8399-c10bd6b4bbe6 Environmental → Ground → Unknown EF 3.1 kg 4
4190868c-f350-4a10-92fd-a9a5176da226 Environmental → Water → Long-term EF 3.1 kg 0
a7657bb5-6c55-45f3-a3e4-9e7a27660096 Environmental → Water → Ocean EF 3.1 kg 4
2c27ec4a-1c3a-4343-ba39-c3225dcfcaea Environmental → Water → Surface water EF 3.1 kg 4
1fa883c8-efb1-4101-9ea3-7da9b386f0ed Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-ef2737736ec8e7ea",
  "prefLabel": [
    {
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      "@language": "en",
      "@lang": "en",
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,2-Benzenediol, 4-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,2-Dihydroxy-4-methylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-Methyl-3,4-dihydroxybenzene",
      "@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=452-86-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Hydroxy-4-methylphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3,4-Dihydroxytoluene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-Methyl-1,2-benzediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Methyl-1,2-benzenediol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-Methyl-1,2-dihydroxybenzene",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-Methylbenzcatechin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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    },
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-methylpyrocatechol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "original name retained as altLabel"
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    },
    {
      "@value": "5-Methylcatechol",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Homocatechol",
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      }
    },
    {
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    {
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      }
    },
    {
      "@value": "p-Methylpyrocatechol",
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    },
    {
      "@value": "Pyrocatechol, 4-methyl-",
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      }
    },
    {
      "@value": "Toluene-3,4-diol",
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  ],
  "properties": {
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    },
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  },
  "references": [
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