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Indole-3-butyric acid

fo-2c791bfe9b0b6e81

Identity

Type
Neutral molecule
CAS
133-32-4
EC
205-101-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
60 across every transformer

Structure

Structure diagram for Indole-3-butyric acid

What it is used for

1

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
plant growth regulator CHEBI:26155 A chemical, natural or artificial, that can affect the rate of growth of a plant. ChEBI

Alternative labels

32

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string JTEDVYBZBROSJT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
IUPAC name chemrof:IUPAC_name Indole-3-butyric acid
Molecular formula chemrof:molecular_formula C12H13NO2
Molecular mass chemrof:molecular_mass 203.241
Monoisotopic mass chemrof:monoisotopic_mass 203.094629, 203.09463
SMILES string chemrof:smiles_string O=C(O)CCCc1c[nH]c2ccccc12

Known URLs

28

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
beilstein beilstein:171120 enrich_references.chebi_xrefs
bpdb bpdb:1465 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=133-32-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:33070 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.004.638 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8032623 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB02740 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB02740 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3130 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL582878 enrich_references.pubchem_identifier_url
gmelin gmelin:143637 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/061SKE27JP enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0002096 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.525I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C11284 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C11284 enrich_references.pubchem_identifier_url
knapsack knapsack:C00000116 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=38018 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C63656 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:3IB enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL582878 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8617 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=019629 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/23201417 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23795714 enrich_references.chebi_xrefs
reaxys reaxys:171120 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q2622539 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Indole-3-butyric_acid enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
a12ce08a-9701-4e56-9096-496d9c45bb28 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
87fe8110-b41e-4c10-b1ea-8f2c82874cbc Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
48d9af71-5126-4957-84d5-8d76e37561c9 Environmental → Air → Indoor EF 3.1 kg 2
5fcf990f-45e6-401c-a82a-b44336a80b6f Environmental → Air → Long-term EF 3.1 kg 0
140bdfe8-d27c-4fdb-b161-d33c820fca1d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e5a2c35c-d8d4-41da-b978-42f550203b5d Environmental → Air → Unknown EF 3.1 kg 2
75cfbb1f-e2e2-4d77-8873-3e235194c623 Environmental → Ground → Agricultural EF 3.1 kg 2
6c4910f1-93e6-4abb-ad75-4e8009c7b6b6 Environmental → Ground → Non-agricultural EF 3.1 kg 2
1fa9e586-fc60-4993-bd01-d2837d65a7d9 Environmental → Ground → Unknown EF 3.1 kg 2
f1951e78-98c5-4837-84e7-3eed68c21889 Environmental → Water → Long-term EF 3.1 kg 0
ce96c5ca-d94f-4903-b9a2-e50c9740935b Environmental → Water → Ocean EF 3.1 kg 2
7624edc9-348c-427d-bd7f-ffe121918184 Environmental → Water → Surface water EF 3.1 kg 2
aa66260d-99be-48c0-acdd-89e4f823235f Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (60 changes)

Open the changes page

Full record

Flow object JSON 
{
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    },
    {
      "@value": "[3-(3-Indolyl)propyl]carboxylic acid",
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    },
    {
      "@value": "Clonex",
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    },
    {
      "@value": "Clonex (rooting hormone)",
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      }
    },
    {
      "@value": "Hormex",
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      }
    },
    {
      "@value": "Hormodin",
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    },
    {
      "@value": "indole-3-butanoic acid",
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      }
    },
    {
      "@value": "Indolebutyric acid",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Kornevin",
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      "@lang": "en",
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          "https://commonchemistry.cas.org/detail?cas_rn=133-32-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Oxyberon",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Rootex",
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          "https://commonchemistry.cas.org/detail?cas_rn=133-32-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Seradix",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "Seradix 2",
      "@language": "en",
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      "provenance": {
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        ],
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      }
    },
    {
      "@value": "Seradix 3",
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          "https://commonchemistry.cas.org/detail?cas_rn=133-32-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Seradix B 2",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=133-32-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Seradix B 3",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=133-32-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Stim-Root",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=133-32-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-IBA",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=133-32-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Indolebutyric acid",
      "@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=133-32-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "β-Indolylbutyric acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=133-32-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "γ-(Indol-3-yl)butyric acid",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "γ-(Indole-3)-butyric acid",
      "@language": "en",
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      "provenance": {
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      }
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  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C12H13NO2"
      ],
      "attested_by": {
        "C12H13NO2": [
          "enrich_references.chebi_semantic",
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          "rdkit_post_consensus"
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
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        },
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          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "O=C(O)CCCc1c[nH]c2ccccc12"
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