Consensus flow list

Identity

Type
NeutralMolecule
CAS
98730-04-2
EC
619-372-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Benoxacor

Alternative labels

7

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string PFJJMJDEVDLPNE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H11Cl2NO2/c1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13/h2-5,7,10H,6H2,1H3
IUPAC name chemrof:IUPAC_name 2,2-dichloro-1-(3-methyl-2,3-dihydro-4h-1,4-benzoxazin-4-yl)ethanone
Molecular formula chemrof:molecular_formula C11H11Cl2NO2
Molecular mass chemrof:molecular_mass 260.12
Monoisotopic mass chemrof:monoisotopic_mass 259.01668, 259.016684
SMILES string chemrof:smiles_string CC1COc2ccccc2N1C(=O)C(Cl)Cl

Known URLs

13

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=98730-04-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3016 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.112.236 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3029572 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2269059 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/UAI2652GEV enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J438.573J enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C10964 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C10964 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=67791 enrich_references.pubchem_identifier_url
ppdb ppdb:67 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/62306 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q2929874 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
3a52c26a-13e4-4de7-b80d-12bc113a94e6 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
6dbc0949-667f-4b5c-9aea-26afa6e29481 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
f6dbcd61-8f9f-4649-bc70-787812c77e7c Environmental → Air → Indoor EF 3.1 kg 4
0141d8d4-6705-419d-9d1c-5b01c9714bbd Environmental → Air → Long-term EF 3.1 kg 0
1a59e0f4-be95-4354-b579-b26c2f8c9d1b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
a567e547-8580-4bce-9c8c-ed65cc39af55 Environmental → Air → Unknown EF 3.1 kg 4
4e1c8b90-873a-41df-89b4-740cf759d4d6 Environmental → Ground → Agricultural EF 3.1 kg 4
4fc248e5-f638-4857-bd1a-876813629432 Environmental → Ground → Non-agricultural EF 3.1 kg 4
ba76c5729da3f9086600adbe58e1b3338105c58f Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
7da4a2a8-e17d-43e4-84bb-ce5e5f9de0d0 Environmental → Ground → Unknown EF 3.1 kg 4
1e778180-8d22-412a-a845-68b1b6b44456 Environmental → Water → Long-term EF 3.1 kg 0
a3ca4812-703e-41f7-a84c-5beaec87c0e3 Environmental → Water → Ocean EF 3.1 kg 4
c977532d-2f3e-4cc1-8548-a20fa606c8bf Environmental → Water → Surface water EF 3.1 kg 4
73c3e772-a485-4705-8e43-ad36bd9a37f9 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
{
  "flow_object_id": "fo-9793f2077f45478a",
  "prefLabel": [
    {
      "@value": "Benoxacor",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "CAS:98730-04-2",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,2-Dichloro-1-(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)ethanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
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      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "2,2-dichloro-1-(3-methyl-2,3-dihydro-4h-1,4-benzoxazin-4-yl)ethanone",
      "@language": "en",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "2H-1,4-Benzoxazine, 4-(dichloroacetyl)-3,4-dihydro-3-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Dichloroacetyl-3,4-dihydro-3-methyl-2H-1,4-benzoxazine",
      "@language": "en",
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      "provenance": {
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    },
    {
      "@value": "CGA 154281",
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      }
    },
    {
      "@value": "Ethanone, 2,2-dichloro-1-(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)-",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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  "properties": {
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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}

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