1-(2,4-dichlorophenyl)ethan-1-one
fo-5d0deba7132a9366
Identity
- Type
- Neutral molecule
- CAS
- 2234-16-4
- EC
- 218-780-8
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
6- 1-(2,4-Dichlorophenyl)ethanone
- 2,4-Dichlorophenyl methyl ketone
- 2-Acetyl-5-chlorophenyl chloride
- Ethanone, 1-(2,4-dichlorophenyl)-
- o,p-Dichloroacetophenone
- p-Chloro-2-chloroacetophenone
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | XMCRWEBERCXJCH-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C8H6Cl2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3 |
| IUPAC name chemrof:IUPAC_name | 1-(2,4-dichlorophenyl)ethan-1-one |
| Molecular formula chemrof:molecular_formula | C8H6Cl2O |
| Molecular mass chemrof:molecular_mass | 189.041 |
| Monoisotopic mass chemrof:monoisotopic_mass | 187.97957 |
| SMILES string chemrof:smiles_string | CC(=O)c1ccc(Cl)cc1Cl |
Known URLs
8Where 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=2234-16-4 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.017.074 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID1022182 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=33945 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/T7F2608H5H | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J31.094H | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/16693 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q2813775 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 087ec93c-743c-44b0-ae39-de24fd0db1c8 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| f87468ea-59b3-4e3e-a605-bfd92dce9078 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 772768f6-1416-41d5-91a9-879cfbb29f38 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| c376a0e8-2953-4521-8e7f-8811b9cb535f | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 996c6bc1-89e1-4c31-9c62-6e66f1ebe686 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 9b5a2860-b5e9-4288-9507-a39eb4f7dbc8 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| b15defb7-5fc3-414b-b52a-23506bac4ada | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 1a28fe80-fb72-4107-bc06-3b48d9fa6558 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 14e16003-a08b-48b2-aa4d-16ab1ba4ed67 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 27639d1c-93a7-481d-ad74-e8c6c562ac2f | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| b76c0772-2aee-4219-acc4-ed639aa3401c | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 5892fb14-d458-41b3-bc86-4b06930a1174 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 303ddb29-a714-4e2b-9a55-d3feee71826c | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-5d0deba7132a9366",
"prefLabel": [
{
"@value": "1-(2,4-dichlorophenyl)ethan-1-one",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "1-(2,4-Dichlorophenyl)ethanone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2234-16-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2234-16-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,4-Dichlorophenyl methyl ketone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2234-16-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2234-16-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Acetyl-5-chlorophenyl chloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2234-16-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2234-16-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ethanone, 1-(2,4-dichlorophenyl)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2234-16-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2234-16-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "o,p-Dichloroacetophenone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2234-16-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2234-16-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "p-Chloro-2-chloroacetophenone",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:2234-16-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=2234-16-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C8H6Cl2O"
],
"attested_by": {
"C8H6Cl2O": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:16693"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)c1ccc(Cl)cc1Cl"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"XMCRWEBERCXJCH-UHFFFAOYSA-N"
],
"attested_by": {
"XMCRWEBERCXJCH-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:16693"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)c1ccc(Cl)cc1Cl"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC(=O)c1ccc(Cl)cc1Cl"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-(2,4-dichlorophenyl)ethan-1-one"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)c1ccc(Cl)cc1Cl"
]
}
],
"attested_by": {
"CC(=O)c1ccc(Cl)cc1Cl": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C8H6Cl2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-(2,4-dichlorophenyl)ethan-1-one"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)c1ccc(Cl)cc1Cl"
]
}
],
"attested_by": {
"InChI=1S/C8H6Cl2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"1-(2,4-dichlorophenyl)ethan-1-one"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-(2,4-dichlorophenyl)ethan-1-one"
]
},
"attested_by": {
"1-(2,4-dichlorophenyl)ethan-1-one": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
189.041
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)C1=C(C=C(C=C1)Cl)Cl"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)c1ccc(Cl)cc1Cl"
]
}
],
"attested_by": {
"189.041": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
187.97957
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)C1=C(C=C(C=C1)Cl)Cl"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(=O)c1ccc(Cl)cc1Cl"
]
}
],
"attested_by": {
"187.97957": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J31.094H",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:16693;CAS:2234-16-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2234-16-4]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.017.074",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:16693;CAS:2234-16-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2234-16-4]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=2234-16-4",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:16693;CAS:2234-16-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2234-16-4]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID1022182",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:16693;CAS:2234-16-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2234-16-4]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=33945",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:16693;CAS:2234-16-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2234-16-4]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/T7F2608H5H",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:16693;CAS:2234-16-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2234-16-4]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/16693",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:16693;CAS:2234-16-4"
],
"prov:wasDerivedFrom": "pubchem.by_cas[2234-16-4]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q2813775",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:16693;CAS:2234-16-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[2234-16-4]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "087ec93c-743c-44b0-ae39-de24fd0db1c8",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"2234-16-4"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=2234-16-4"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=2234-16-4"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"218-780-8"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=218-780-8"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
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