Brightway Flows 1.0
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M-cresol

fo-66e8fa3d688b6152

Identity

Type
Neutral molecule
CAS
108-39-4
EC
203-577-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for M-cresol

What it is used for

2

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
fungicide CHEBI:24127 A substance used to destroy fungal pests. ChEBI
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI

Alternative labels

13

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RLSSMJSEOOYNOY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
IUPAC name chemrof:IUPAC_name M-cresol
Molecular formula chemrof:molecular_formula C7H8O
Molecular mass chemrof:molecular_mass 108.14
Monoisotopic mass chemrof:monoisotopic_mass 108.05751, 108.057515
SMILES string chemrof:smiles_string Cc1cccc(O)c1

Known URLs

37

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=108-39-4 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=27289-33-4 enrich_references.pubchem_identifier_url
cdc.gov https://www.cdc.gov/niosh-rtecs/GO5D75C8.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17231 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.253 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0646 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6024200 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01776 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB01776 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8768 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL298312 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/m-cresol enrich_references.pubchem_identifier_url
gmelin gmelin:101411 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GGO4Y809LO enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0002048 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.186J enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C01467 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D04951 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C01467 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D04951 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37994 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-112 enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C80603 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:CRS enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/CTFV3TK492YZ enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL298312 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/342 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2076 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=017739 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/15687000 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23190556 enrich_references.chebi_xrefs
reaxys reaxys:506719 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1367170 enrich_references.pubchem_identifier_url
umbbd.compound umbbd.compound:c0282 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q312240 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/M-Cresol enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/M-cresol enrich_references.chebi_xrefs

Elementary flows

14
Flow Context Source Unit CFs
f214ae14-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
4d9a8790-3ddd-11dd-8f59-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
39a4229a-0ae7-4178-8be1-0a6ef124e790 Environmental → Air → Indoor EF 3.1 kg 4
4d9a8790-3ddd-11dd-8f58-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-8f5a-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
4d9a8790-3ddd-11dd-8f57-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
4d9a8790-3ddd-11dd-8ccd-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
4d9a8790-3ddd-11dd-8cd2-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
4d9a8790-3ddd-11dd-8cce-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
4d9a8790-3ddd-11dd-8cd0-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-8cd3-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
4d9a8790-3ddd-11dd-8ccf-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
2d6195ebeb3873f27711acaf94eda75e6742fe72 Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
4d9a8790-3ddd-11dd-8cd1-0050c2490048 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-66e8fa3d688b6152",
  "prefLabel": [
    {
      "@value": "M-cresol",
      "@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-3-methylbenzene",
      "@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_17231"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-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_17231"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-Hydroxytoluene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-methylphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_17231"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "m-Cresylic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=108-39-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-Hydroxytoluene",
      "@language": "en",
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      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-Kresol",
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    },
    {
      "@value": "m-methylphenol",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "m-Oxytoluene",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-Toluol",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "meta-cresol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "metacresol",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Phenol, 3-methyl-",
      "@language": "en",
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      "provenance": {
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  ],
  "properties": {
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      "@value": [
        "C7H8O"
      ],
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      },
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
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      ],
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        {
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            "Cc1cccc(O)c1"
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      ],
      "attested_by": {
        "Cc1cccc(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/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3"
      ],
      "provenance": [
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      "attested_by": {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
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      ],
      "attested_by": {
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      "rdfs:label": "Elemental charge",
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    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
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        "prov:hadPrimarySource": [
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      },
      "attested_by": {
        "M-cresol": [
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        ]
      }
    }
  },
  "references": [
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        "prov:wasDerivedFrom": "chebi.xrefs_urls"
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    },
    {
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    },
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