Benoxacor
fo-9793f2077f45478a
Identity
- Type
- Neutral molecule
- CAS
- 98730-04-2
- EC
- 619-372-6
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 across every transformer
Structure
Alternative labels
7- 2,2-Dichloro-1-(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)ethanone
- 2,2-Dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
- 2,2-dichloro-1-(3-methyl-2,3-dihydro-4h-1,4-benzoxazin-4-yl)ethanone
- 2H-1,4-Benzoxazine, 4-(dichloroacetyl)-3,4-dihydro-3-methyl-
- 4-Dichloroacetyl-3,4-dihydro-3-methyl-2H-1,4-benzoxazine
- CGA 154281
- Ethanone, 2,2-dichloro-1-(2,3-dihydro-3-methyl-4H-1,4-benzoxazin-4-yl)-
Properties
| Property | Value |
|---|---|
| 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
13Where 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 | 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)
Full record
Flow object JSON
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"@id": "ppdb:67",
"provenance": {
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],
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}
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],
"created_from": {
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"seed_uuid": "0141d8d4-6705-419d-9d1c-5b01c9714bbd",
"seed_source": "EF 3.1",
"semantic_typing": {
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"reason": "",
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],
"provenance": {
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},
"classifications": {
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"@value": [
"98730-04-2"
],
"rdfs:seeAlso": [
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],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
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],
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"@value": [
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],
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],
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"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
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]
}Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works