Consensus flow list

Bas 480f

fo-e8623aa1bc413934

Identity

Type
Neutral molecule
CAS
106325-08-0
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Bas 480f

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

10

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZMYFCFLJBGAQRS-DLBZAZTESA-N, ZMYFCFLJBGAQRS-IAGOWNOFSA-N, ZMYFCFLJBGAQRS-IRXDYDNUSA-N, ZMYFCFLJBGAQRS-SJORKVTESA-N, ZMYFCFLJBGAQRS-ZYMOGRSISA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string Fc1ccc([C@]2(Cn3cncn3)O[C@H]2c2ccccc2Cl)cc1
IUPAC name chemrof:IUPAC_name 1H-1,2,4-Triazole, 1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl]-, rel-
Molecular formula chemrof:molecular_formula C17H13ClFN3O
Molecular mass chemrof:molecular_mass 329.762
Monoisotopic mass chemrof:monoisotopic_mass 329.073118
SMILES string chemrof:smiles_string Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1

Known URLs

25

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=106325-08-0 enrich_references.consensus_cas_link
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=133855-98-8 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83759 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83761 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.100.840 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.114.955 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.126.863 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1040372 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40891575 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL486029 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL5559381 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/U80T84L776 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J638.582F enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J638.583D enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/C11229 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=68089 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/107901 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11067463 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11759286 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/123670820 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/14424947 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27157183 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27157185 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Epoxiconazole enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Opal enrich_references.pubchem_identifier_url

Elementary flows

15
Flow Context Source Unit CFs
747de978-0d60-4960-a45b-75dda39144f0 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
6cfa3d41-64be-4bad-9d8e-f81e4debdc55 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
3d0d2a11-fb0e-4a51-ba74-a161a708b57c Environmental → Air → Indoor EF 3.1 kg 4
69592401-fc09-4c2a-a529-e1e2a2e24574 Environmental → Air → Long-term EF 3.1 kg 0
51885e2a-62aa-4708-bee8-b47ff727fed1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
f68608fc-4b5e-4ca2-a2d1-b96e8cff4dc4 Environmental → Air → Unknown EF 3.1 kg 4
6b45dd11-4805-498d-9c73-b75fdfc613ca Environmental → Ground → Agricultural EF 3.1 kg 4
145103e4-7ac4-4dc9-9a1e-fba8d8b3cca6 Environmental → Ground → Non-agricultural EF 3.1 kg 4
82ca34b74b3b9f8a2c22dcd6db3b9c688157ebed Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
1d627800-1ec1-4851-97ac-92edc882d760 Environmental → Ground → Unknown EF 3.1 kg 4
d1971aaf-77f4-41ec-87b8-1e111919588b Environmental → Water → Long-term EF 3.1 kg 0
9722ffda-af5f-46cd-afb8-738e09b0b47f Environmental → Water → Ocean EF 3.1 kg 4
7af2cc59-4401-4913-85a6-bf8e0a7e2787 Environmental → Water → Surface water EF 3.1 kg 4
255c00484fb052f7217d078ec70485b6dfb46204 Environmental → Water → Unconfined aquifer ecoinvent algorithm addition kg 0
386ebec9-3523-4a12-b899-a854382148f5 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-e8623aa1bc413934",
  "prefLabel": [
    {
      "@value": "Bas 480f",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
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  ],
  "altLabel": [
    {
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      }
    },
    {
      "@value": "1H-1,2,4-Triazole, 1-[[(2R,3S)-3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiranyl]methyl]-, rel-",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1H-1,2,4-Triazole, 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiranyl]methyl]-, cis-(±)-",
      "@language": "en",
      "@lang": "en",
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        ],
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      }
    },
    {
      "@value": "Epoxiconazole",
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        ],
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      }
    },
    {
      "@value": "Fuhuanzuo",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Opal",
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        ],
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      }
    },
    {
      "@value": "Opal (fungicide)",
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      }
    },
    {
      "@value": "Opus",
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      }
    },
    {
      "@value": "rel-1-[[(2R,3S)-3-(2-Chlorophenyl)-2-(4-fluorophenyl)-2-oxiranyl]methyl]-1H-1,2,4-triazole",
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    },
    {
      "@value": "Rubric",
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  ],
  "properties": {
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      "@value": [
        "C17H13ClFN3O"
      ],
      "attested_by": {
        "C17H13ClFN3O": [
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
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        "ZMYFCFLJBGAQRS-SJORKVTESA-N": [
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        ],
        "ZMYFCFLJBGAQRS-ZYMOGRSISA-N": [
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      },
      "rdfs:label": "InChIKey",
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
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      "provenance": [
        {
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      "attested_by": {
        "Fc1ccc([C@]2(Cn3cncn3)O[C@H]2c2ccccc2Cl)cc1": [
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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      "attested_by": {
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    "https://w3id.org/chemrof/IUPAC_name": {
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      "@value": [
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      ],
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      "attested_by": {
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    "https://w3id.org/chemrof/molecular_mass": {
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      "provenance": [
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          "prov:hadPrimarySource": [
            "C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl"
          ]
        },
        {
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      "attested_by": {
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      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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      ],
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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      ],
      "attested_by": {
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "Fc1ccc([C@]2(Cn3cncn3)O[C@H]2c2ccccc2Cl)cc1"
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      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
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      ]
    }
  },
  "references": [
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      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J638.582F",
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