Consensus flow list

6-chlorothymol

fo-951fdabc759fe1b3

Identity

Type
Neutral molecule
CAS
89-68-9
EC
201-930-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 6-chlorothymol

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KFZXVMNBUMVKLN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3
IUPAC name chemrof:IUPAC_name 2-Isopropyl-4-chloro-5-methylphenol
Molecular formula chemrof:molecular_formula C10H13ClO
Molecular mass chemrof:molecular_mass 184.666
Monoisotopic mass chemrof:monoisotopic_mass 184.065493
SMILES string chemrof:smiles_string Cc1cc(O)c(C(C)C)cc1Cl

Known URLs

15

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=89-68-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.755 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2041547 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB19375 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=406261 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=4964 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1441646 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/LJ25TI0CVT enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.306K enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D07681 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C77040 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6982 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=564344 enrich_references.pubchem_identifier_url
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1363702 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q3680956 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9484ad1c-abc9-4ab6-bf68-96d238fd5fe2 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5f156fc4-c193-4fb3-af13-430f4e8869bc Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
6b636384-76d6-4ae0-b614-51d5e7f08cf8 Environmental → Air → Indoor EF 3.1 kg 2
bf2c445f-d7e7-4fae-ae21-069d5bc9470e Environmental → Air → Long-term EF 3.1 kg 0
f27e2862-b6a6-4aef-9798-3fb1a0c41f53 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
74ff596a-4f09-4f48-b889-6dc4f6b2432f Environmental → Air → Unknown EF 3.1 kg 2
68f632da-e304-485b-a4a3-97ef816ab946 Environmental → Ground → Agricultural EF 3.1 kg 2
f06ed39d-1c0f-43e6-b520-d1a522b7f828 Environmental → Ground → Non-agricultural EF 3.1 kg 2
763f4d6a-57bf-41a6-81b4-a8adfa8bd79b Environmental → Ground → Unknown EF 3.1 kg 2
241b223b-5df5-4b49-a958-d8b5b7589268 Environmental → Water → Long-term EF 3.1 kg 0
3459c4c5-0fb0-449d-a103-bbda0219ae45 Environmental → Water → Ocean EF 3.1 kg 2
ed3416a2-cf91-4175-a2f8-ea0cbd6cabce Environmental → Water → Surface water EF 3.1 kg 2
ab791a86-c891-4bdf-b9b7-74ff0235bf0b Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-951fdabc759fe1b3",
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    {
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    },
    {
      "@value": "4-Chloro-5-methyl-2-(1-methylethyl)phenol",
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      "@value": "4-Chloro-5-methyl-2-(propan-2-yl)phenol",
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    },
    {
      "@value": "4-Chloro-6-isopropyl-3-methylphenol",
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    },
    {
      "@value": "Chlorothymol",
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    },
    {
      "@value": "Chlorthymol",
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    },
    {
      "@value": "Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-",
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    },
    {
      "@value": "Thymol, 6-chloro-",
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    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "89-68-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=89-68-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=89-68-9"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "201-930-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=201-930-1"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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