Consensus flow list

Identity

Type
Molecular anion
CAS
89-83-8
EC
201-944-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Thymol

Alternative labels

24

Properties

PropertyValue
Elemental charge chemrof:elemental_charge -1, 0
InChI2D key string chemrof:inchi2d_key_string MGSRCZKZVOBKFT-UHFFFAOYSA-N, NODSEPOUFZPJEQ-UHFFFAOYSA-M
InChI2D string chemrof:inchi2d_string InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
IUPAC name chemrof:IUPAC_name Thymol
Molecular formula chemrof:molecular_formula C10H13O4S, C10H14O
SMILES string chemrof:smiles_string Cc1ccc(C(C)C)c(O)c1

Known URLs

39

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
bpdb bpdb:1889 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=89-83-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:133663 enrich_references.chebi_id_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27607 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.768 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6034972 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB02513 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB02513 enrich_references.pubchem_identifier_url
drugcentral drugcentral:4258 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/4258 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=11215 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=47821 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=49142 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL29411 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/thymol enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3J50XA376E enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0001878 enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2907.19.40.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J10.606B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C09908 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D01039 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C09908 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D01039 enrich_references.pubchem_identifier_url
knapsack knapsack:C00000155 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR0102090029 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR0102090029 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28117 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C77062 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:IPB enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/D4NAHHQY55AV enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/D4V1F6FXMJ2N enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL29411 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6989 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=017743 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=503525 enrich_references.pubchem_identifier_url
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/10553 enrich_references.pubchem_identifier_url
vsdb vsdb:1889 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q408883 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Thymol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
74e788e8-8ab5-4552-8768-b20edc11c92b Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2a13f38c-9505-4594-8b43-50ead41ebd29 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
04821049-a547-4ed9-93e1-ae09c0399f09 Environmental → Air → Indoor EF 3.1 kg 2
a53fab5d-cb61-4941-834a-97147c712352 Environmental → Air → Long-term EF 3.1 kg 0
72ec7d3f-0eac-4b33-a814-0602ea9ec25e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7df1fb64-4e5c-4c6b-bc47-1e862938e13d Environmental → Air → Unknown EF 3.1 kg 2
bb2426fa-c405-4948-a0a5-07282931f6cc Environmental → Ground → Agricultural EF 3.1 kg 2
72090bf8-0b83-4a24-b20c-f1218b78fd71 Environmental → Ground → Non-agricultural EF 3.1 kg 2
1b00c8a9-752a-4eb5-bef8-a7ebc3e2bdbe Environmental → Ground → Unknown EF 3.1 kg 2
e3e22a5b-d909-4e0b-b806-598db2ee347c Environmental → Water → Long-term EF 3.1 kg 0
445c531c-6199-46b3-a317-28e42209c047 Environmental → Water → Ocean EF 3.1 kg 2
3e92c5cc-7b47-422c-8138-61a9b1d98ca7 Environmental → Water → Surface water EF 3.1 kg 2
660347d6-1632-43ee-bee2-83848e9ad1f9 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-eef47293fb03707d",
  "prefLabel": [
    {
      "@value": "Thymol",
      "@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-5-methyl-2-isopropylbenzene",
      "@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_27607"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-Methyl-3-hydroxy-4-isopropylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-83-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-83-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Hydroxy-1-isopropyl-4-methylbenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-83-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-83-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-isopropyl-5-methylphenol",
      "@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_27607"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-Hydroxy-p-cymene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-83-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-83-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methyl-6-isopropylphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-83-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-83-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-p-cymenol",
      "@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_27607"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "5-METHYL-2-(1-METHYLETHYL)PHENOL",
      "@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_27607"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "5-methyl-2-(propan-2-yl)phenol",
      "@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_27607"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "5-methyl-2-(propan-2-yl)phenyl sulfate",
      "@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_133663"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "5-Methyl-2-isopropyl-1-phenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-83-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-83-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-methyl-2-isopropylphenol",
      "@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_27607"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "5-Methyl-2-propan-2-ylphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-83-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-83-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6-isopropyl-3-methylphenol",
      "@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_27607"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "6-isopropyl-m-cresol",
      "@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_27607"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Apiguard",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-83-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-83-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-Thymol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-83-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-83-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Marukarep RM",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-83-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-83-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D013943",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-83-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-83-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "p-Cymen-3-ol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-83-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-83-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, 5-methyl-2-(1-methylethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-83-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-83-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Thyme camphor",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-83-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-83-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Thymol Chrystals",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:89-83-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=89-83-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "thymol sulfate",
      "@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_133663"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H13O4S",
        "C10H14O"
      ],
      "attested_by": {
        "C10H13O4S": [
          "enrich_references.chebi_semantic"
        ],
        "C10H14O": [
          "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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            "http://purl.obolibrary.org/obo/CHEBI_27607"
          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:6989"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(C(C)C)c(O)c1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Cc1ccc(C(C)C)c(O)c1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Thymol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1ccc(C(C)C)c(O)c1"
          ]
        }
      ],
      "attested_by": {
        "Cc1ccc(C(C)C)c(O)c1": [
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "MGSRCZKZVOBKFT-UHFFFAOYSA-N",
        "NODSEPOUFZPJEQ-UHFFFAOYSA-M"
      ],
      "attested_by": {
        "MGSRCZKZVOBKFT-UHFFFAOYSA-N": [
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          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "NODSEPOUFZPJEQ-UHFFFAOYSA-M": [
          "enrich_references.chebi_semantic"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
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