Consensus flow list

Identity

Type
NeutralMolecule
CAS
94-81-5
EC
202-365-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
61 across every transformer

Structure

Structure diagram for MCPB

What it is used for

3

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
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. ChEBI
herbicide CHEBI:24527 A substance used to destroy plant 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

21

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string LLWADFLAOKUBDR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
IUPAC name chemrof:IUPAC_name 4-(4-chloro-2-methylphenoxy)butanoic acid
Molecular formula chemrof:molecular_formula C11H13ClO3
Molecular mass chemrof:molecular_mass 228.675
Monoisotopic mass chemrof:monoisotopic_mass 228.05532, 228.055322
SMILES string chemrof:smiles_string Cc1cc(Cl)ccc1OCCCC(=O)O

Known URLs

17

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=94-81-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81806 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.151 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4024193 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=102796 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3187228 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/OA1Z4N1842 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J71.652I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C18529 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C18529 enrich_references.pubchem_identifier_url
pesticides pesticides:mcpb enrich_references.chebi_xrefs
ppdb ppdb:428 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7207 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/22500447 enrich_references.chebi_xrefs
reaxys reaxys:2215202 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q424951 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/MCPB enrich_references.pubchem_identifier_url

Elementary flows

15
Flow Context Source Unit CFs
e2fb52f6-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
4d9a8790-3ddd-11dd-93de-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
99ce81d2-fc97-4b2f-9450-73dafa2fa17d Environmental → Air → Indoor EF 3.1 kg 4
4d9a8790-3ddd-11dd-93dd-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-93df-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
4d9a8790-3ddd-11dd-93dc-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
4d9a8790-3ddd-11dd-93da-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
4d9a8790-3ddd-11dd-8d7e-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
a2383ae0a440c4ba37166289cf71e9a363baa34a Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
4d9a8790-3ddd-11dd-93db-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
4d9a8790-3ddd-11dd-8d7c-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-8d7f-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
4d9a8790-3ddd-11dd-93e0-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
1661399da5e7ca1bc1f28027f6aef0d8cf688174 Environmental → Water → Unconfined aquifer ecoinvent algorithm addition kg 0
4d9a8790-3ddd-11dd-8d7d-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (61 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-094e8bd798d1ae71",
  "prefLabel": [
    {
      "@value": "MCPB",
      "@language": "en",
      "@lang": "en",
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(4-Chloro-o-tolyloxy)butyric acid",
      "@language": "en",
      "@lang": "en",
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        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=94-81-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-MCPB",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=94-81-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Methyl-4-chlorophenoxy-γ-butyrate",
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      }
    },
    {
      "@value": "2-Methyl-4-chlorophenoxy-γ-butyric acid",
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      }
    },
    {
      "@value": "2-Methyl-4-chlorophenoxybutyric acid",
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    },
    {
      "@value": "2M4KhM",
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      }
    },
    {
      "@value": "4-(2-Methyl-4-chlorophenoxy)butyric acid",
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      }
    },
    {
      "@value": "4-(4-chloro-2-methylphenoxy)butanoic acid",
      "@language": "en",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-(4-Chloro-2-methylphenoxy)butyric acid",
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      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "4-(4-chloro-o-tolyloxy)butyric acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    },
    {
      "@value": "4-(4-Chlroro-2-methylphenoxy)butanoic acid",
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      "@lang": "en",
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      }
    },
    {
      "@value": "4-Chloro-2-methylphenoxybutyric acid",
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        ],
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      }
    },
    {
      "@value": "4MCPB",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Bexone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=94-81-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanoic acid, 4-(4-chloro-2-methylphenoxy)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "Butyric acid, 4-[(4-chloro-o-tolyl)oxy]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "CMPB",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=94-81-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Thitrol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=94-81-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trifolex",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=94-81-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "U46 MCPB",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=94-81-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "γ-MCPB",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H13ClO3"
      ],
      "attested_by": {
        "C11H13ClO3": [
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          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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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": [
        "Cc1cc(Cl)ccc1OCCCC(=O)O"
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
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      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "@value": [
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      ],
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
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      ],
      "attested_by": {
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        ],
        "228.055322": [
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      },
      "rdfs:label": "Monoisotopic mass",
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        },
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