Consensus flow list

Identity

Type
NeutralMolecule
CAS
2905-69-3
EC
220-815-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Methyl 2,5-dichlorobenzoate

What it is used for

4

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
agrochemical CHEBI:33286 An agrochemical is a substance that is used in agriculture or horticulture. ChEBI
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
plant growth regulator CHEBI:26155 A chemical, natural or artificial, that can affect the rate of growth of a plant. ChEBI

Alternative labels

3

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SPJQBGGHUDNAIC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
IUPAC name chemrof:IUPAC_name Methyl 2,5-dichlorobenzoate
Molecular formula chemrof:molecular_formula C8H6Cl2O2
Molecular mass chemrof:molecular_mass 205.04
Monoisotopic mass chemrof:monoisotopic_mass 203.97448, 203.974485
SMILES string chemrof:smiles_string COC(=O)c1cc(Cl)ccc1Cl

Known URLs

12

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=2905-69-3 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=68214-43-7 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132299 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.018.924 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7022201 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/J07555O4HE enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J45.881C enrich_references.pubchem_identifier_url
ppdb ppdb:1074 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/17947 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/21664860 enrich_references.chebi_xrefs
reaxys reaxys:2251582 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q2183137 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
8d4064f1-97b6-4d9c-b013-5f429c2f5f96 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
40a5cc0a-4abc-49e7-8945-1e849152b4c9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
107ed49c-4769-426b-9c67-536740b4bf55 Environmental → Air → Indoor EF 3.1 kg 4
6bd1d94c-3c12-4c7e-88db-549c71d7ad6d Environmental → Air → Long-term EF 3.1 kg 0
7c054ee5-493f-4af3-86ef-b7cf632dc6ac Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
34c27e22-14a8-4cf9-ba15-d1a19c976f84 Environmental → Air → Unknown EF 3.1 kg 4
ad3ee7f8-b850-48ff-a1f7-a91695396c55 Environmental → Ground → Agricultural EF 3.1 kg 4
2bff2b00-2fdd-4f7c-b8a6-ca5a55c756b7 Environmental → Ground → Non-agricultural EF 3.1 kg 4
628300432246e09d3f37ea65405f9c87d9535c5a Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
c63b64fa-7d7a-459b-8214-31a8a169bd95 Environmental → Ground → Unknown EF 3.1 kg 4
f793b74f-8f73-411b-9187-1a8f361c6c36 Environmental → Water → Long-term EF 3.1 kg 0
9c52d2bc-204f-4aa4-a820-37484b82f7df Environmental → Water → Ocean EF 3.1 kg 4
6f138f77-701a-4605-8b08-8d205cd5b5e7 Environmental → Water → Surface water EF 3.1 kg 4
f48a40fa-e687-44bf-8237-f800178d9894 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
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          "http://purl.obolibrary.org/obo/CHEBI_132299"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ],
  "http://purl.obolibrary.org/obo/RO_0000087": [
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_33286",
      "rdfs:label": "agrochemical",
      "http://www.w3.org/2004/02/skos/core#definition": "An agrochemical is a substance that is used in agriculture or horticulture.",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_roles",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    },
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_24127",
      "rdfs:label": "fungicide",
      "http://www.w3.org/2004/02/skos/core#definition": "A substance used to destroy fungal 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"
      }
    },
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_25944",
      "rdfs:label": "pesticide",
      "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"
      }
    },
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_26155",
      "rdfs:label": "plant growth regulator",
      "http://www.w3.org/2004/02/skos/core#definition": "A chemical, natural or artificial, that can affect the rate of growth of a plant.",
      "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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