Consensus flow list

Identity

Type
NeutralMolecule
CAS
105-67-9
EC
203-321-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for 2,4-dimethylphenol

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

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string KUFFULVDNCHOFZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
IUPAC name chemrof:IUPAC_name 2,4-dimethylphenol
Molecular formula chemrof:molecular_formula C8H10O
Molecular mass chemrof:molecular_mass 122.167
Monoisotopic mass chemrof:monoisotopic_mass 122.07316, 122.073165
SMILES string chemrof:smiles_string Cc1ccc(O)c(C)c1

Known URLs

49

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
agr agr:IND607288222 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=105-67-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34241 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.020 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0458 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.13839123.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2021864 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3829 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL29878 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5OD803C081 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0245456 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.606D enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C14582 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C14582 enrich_references.pubchem_identifier_url
knapsack knapsack:C00052596 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130086 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-18280 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:N0D enrich_references.chebi_xrefs
ppdb ppdb:1619 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7771 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2261 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/18602751 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18949436 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18962311 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19430139 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20441950 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21056717 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21290525 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22113936 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23736872 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24892532 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25641836 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26567311 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26961915 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29276958 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30483493 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30922799 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31445024 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32772833 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32841770 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33120340 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33268651 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/34214809 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/4387388 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6778378 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7067652 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8281889 enrich_references.chebi_xrefs
reaxys reaxys:636244 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q2437536 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
f21438e1-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
fe0acd60-3ddc-11dd-9f8d-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
53060bca-aa73-4d1a-8e2c-cea539db84bb Environmental → Air → Indoor EF 3.1 kg 4
fe0acd60-3ddc-11dd-9f8c-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-9f8e-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
4d9a8790-3ddd-11dd-9681-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
4d9a8790-3ddd-11dd-967f-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
fe0acd60-3ddc-11dd-9f92-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
87fc8e9a8d35920826272ec895e70525ec0d274c Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
4d9a8790-3ddd-11dd-9680-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
fe0acd60-3ddc-11dd-9f90-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-9f93-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
fe0acd60-3ddc-11dd-9f8f-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
fe0acd60-3ddc-11dd-9f91-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-0c953819a72276de",
  "prefLabel": [
    {
      "@value": "2,4-dimethylphenol",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,3-dimethyl-4-hydroxybenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "1-hydroxy-2,4-dimethylbenzene",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,4-DMP",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_34241"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,4-Xylenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-methyl-p-cresol",
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        ],
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    },
    {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-hydroxy-m-xylene",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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      }
    },
    {
      "@value": "asym-m-xylenol",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "gallex",
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    },
    {
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    },
    {
      "@value": "Phenol, 2,4-dimethyl-",
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  "properties": {
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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      ],
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      "attested_by": {
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    },
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        {
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        },
        {
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          "prov:hadPrimarySource": [
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    },
    "https://w3id.org/chemrof/elemental_charge": {
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
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        ]
      }
    }
  },
  "references": [
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    },
    {
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      "provenance": {
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      "http://www.w3.org/2004/02/skos/core#definition": "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_roles",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    }
  ]
}

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