3,5-dimethylbenzoyl Chloride
8ba21b2c-4fc6-4565-9592-c95e0b6e69ce
Identity
- Substance
- fo-fdb57adaeaf1361b Neutral molecule
- Source
- EF 3.1
- Unit
- kg
- Context
- Environmental → Ground → Agricultural
- CAS
- 6613-44-1
- EC
- 413-010-9
Context
- Dimension
- Environmental
- Geography
- Agricultural
- Media
- Ground
Alternative labels
1- Benzoyl chloride, 3,5-dimethyl-
Source lists
1| List | Version | Source flow | Name there | Why this flow |
|---|---|---|---|---|
| EF | 3.1 | 8ba21b2c-4fc6-4565-9592-c95e0b6e69ce | 3,5-dimethylbenzoyl chloride | The consensus list is built from this one, so this row is the flow itself rather than something matched to it. |
Concept associations
1| Source list | Source flow | Name there | Compartment there | Match | Conversion |
|---|---|---|---|---|---|
| EF 3.1 | 8ba21b2c-4fc6-4565-9592-c95e0b6e69ce | 3,5-dimethylbenzoyl chloride | Emissions/Emissions to soil/Emissions to agricultural soil | exactMatch | — |
Characterisation factors
8- consensus-flow-list 4
- European Commission — JRC 4
Every implementation that says anything about this flow. Published as is what this list did with the row: where more than one implementation states a number and they agree it publishes it as agreed; where only one speaks, as sole; where they disagree it publishes nothing and asks.
| Method | Implementation | Category | Place | Factor | Published as |
|---|---|---|---|---|---|
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater | — | 39.761 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater | — | 39.761 | sole |
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater_organics | — | 39.761 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater_organics | — | 39.761 | sole |
| EF 3.1 | European Commission — JRC | Human toxicity, non-cancer | — | 2.7589e-07 | — |
| EF 3.1 | consensus-flow-list | Human toxicity, non-cancer | — | 2.7589e-07 | sole |
| EF 3.1 | European Commission — JRC | Human toxicity, non-cancer_organics | — | 2.7589e-07 | — |
| EF 3.1 | consensus-flow-list | Human toxicity, non-cancer_organics | — | 2.7589e-07 | sole |
History
The change log and the PROV-O trail (2 consensus changes)
These are the heaviest sections of this page and the least often read, so the page does not pay for them until you ask.
Full record
Flow JSON
{
"altLabel": [
{
"@value": "Benzoyl chloride, 3,5-dimethyl-",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:6613-44-1",
"https://commonchemistry.cas.org/detail?cas_rn=6613-44-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C9H9ClO"
],
"attested_by": {
"C9H9ClO": [
"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:81088"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1cc(C)cc(C(=O)Cl)c1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"ZJIOBDJEKDUUCI-UHFFFAOYSA-N"
],
"attested_by": {
"ZJIOBDJEKDUUCI-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:81088"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1cc(C)cc(C(=O)Cl)c1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"Cc1cc(C)cc(C(=O)Cl)c1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3,5-dimethylbenzoyl Chloride"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1cc(C)cc(C(=O)Cl)c1"
]
}
],
"attested_by": {
"Cc1cc(C)cc(C(=O)Cl)c1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C9H9ClO/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3,5-dimethylbenzoyl Chloride"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1cc(C)cc(C(=O)Cl)c1"
]
}
],
"attested_by": {
"InChI=1S/C9H9ClO/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"3,5-dimethylbenzoyl Chloride"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3,5-dimethylbenzoyl Chloride"
]
},
"attested_by": {
"3,5-dimethylbenzoyl Chloride": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
168.623
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=CC(=CC(=C1)C(=O)Cl)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1cc(C)cc(C(=O)Cl)c1"
]
}
],
"attested_by": {
"168.623": [
"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": [
168.034193
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=CC(=CC(=C1)C(=O)Cl)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Cc1cc(C)cc(C(=O)Cl)c1"
]
}
],
"attested_by": {
"168.034193": [
"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=J421.824H",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:81088;CAS:6613-44-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6613-44-1]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.101.228",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:81088;CAS:6613-44-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6613-44-1]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.166.635",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:81088;CAS:6613-44-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6613-44-1]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=6613-44-1",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:81088;CAS:6613-44-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6613-44-1]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID4064420",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:81088;CAS:6613-44-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6613-44-1]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/81088",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:81088;CAS:6613-44-1"
],
"prov:wasDerivedFrom": "pubchem.by_cas[6613-44-1]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72469453",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:81088;CAS:6613-44-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[6613-44-1]"
}
}
],
"prefLabel": [
{
"@value": "3,5-dimethylbenzoyl Chloride",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"http://www.w3.org/2004/02/skos/core#definition": [],
"uuid": "8ba21b2c-4fc6-4565-9592-c95e0b6e69ce",
"identifier": "8ba21b2c-4fc6-4565-9592-c95e0b6e69ce",
"source": "EF 3.1",
"cas_numbers": [
"6613-44-1"
],
"ec_numbers": [
"413-010-9"
],
"context": {
"dimension": "Environmental",
"media": "Ground",
"geography": "Agricultural"
},
"synonyms": [],
"lcia_methods": [
{
"method_uuid": "05316e7a-b254-4bea-9cf0-6bf33eb5c630",
"name": "Ecotoxicity, freshwater",
"methodology": "Environmental Footprint",
"impact_category": "Aquatic eco-toxicity",
"impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
"characterization_factor": 39.761
},
{
"method_uuid": "7cfdcfcf-b222-4b26-888a-a55f9fbf7ac8",
"name": "Human toxicity, non-cancer",
"methodology": "Environmental Footprint",
"impact_category": "Non-cancer human health effects",
"impact_indicator": "Comparative Toxic Unit for human (CTUh)",
"characterization_factor": 2.7589e-7
},
{
"method_uuid": "8c3141e9-1f15-43b5-bff2-182e49893a46",
"name": "Human toxicity, non-cancer_organics",
"methodology": "Environmental Footprint",
"impact_category": "Non-cancer human health effects",
"impact_indicator": "Comparative Toxic Unit for human (CTUh)",
"characterization_factor": 2.7589e-7
},
{
"method_uuid": "fd530f00-9325-424a-92ef-aaac67922fd9",
"name": "Ecotoxicity, freshwater_organics",
"methodology": "Environmental Footprint",
"impact_category": "Aquatic eco-toxicity",
"impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
"characterization_factor": 39.761
}
],
"unit": "kg",
"input_datasets": [
"EF 3.1"
],
"context_iri": "https://vocab.brightway.one/flow-contexts/envi-grou-agri",
"unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
"flow_object_id": "fo-fdb57adaeaf1361b",
"concept_associations": [
{
"@type": "xkos:ConceptAssociation",
"xkos:sourceConcept": {
"@id": "https://vocab.brightway.one/ef/3.1/flow/8ba21b2c-4fc6-4565-9592-c95e0b6e69ce",
"skos:prefLabel": "3,5-dimethylbenzoyl chloride",
"context": "Emissions/Emissions to soil/Emissions to agricultural soil",
"qudt:hasUnit": {
"@id": "https://vocab.brightway.one/units/unit/KiloGM"
},
"skos:exactMatch": {
"@id": "https://vocab.brightway.dev/elementary-flows/8ba21b2c-4fc6-4565-9592-c95e0b6e69ce"
}
},
"xkos:targetConcept": {
"@id": "https://vocab.brightway.dev/elementary-flows/8ba21b2c-4fc6-4565-9592-c95e0b6e69ce"
},
"provenance": {
"prov:wasGeneratedBy": "build_concept_associations",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"https://eplca.jrc.ec.europa.eu/permalink/EF3_1/EF-v3.1.zip"
]
}
}
],
"_sources": {
"prefLabel": "normalize_name_case",
"name": "bootstrap_labels",
"synonyms": "bootstrap_labels",
"context": "default_context_mapping",
"context_iri": "default_context_mapping",
"unit_iri": "unit_normalization",
"properties": "normalise_property_values",
"skos_definition": "enrich_references",
"references": "enrich_references",
"altLabel": "consensus_match",
"cas_match_labels": "consensus_match",
"concept_associations": "carry_associations_onto_flows",
"types": "link_flows_to_their_substance"
},
"cas_match_labels": {
"6613-44-1": "exactMatch"
},
"_transformed": true,
"_provided": {
"name": "3,5-dimethylbenzoyl chloride",
"synonyms": [
"organic",
"3,5-dimethylbenzoylchloride",
"dmbc"
],
"context": [
"Emissions",
"Emissions to soil",
"Emissions to agricultural soil"
],
"cas_numbers": [
"6613-44-1"
],
"ec_numbers": [
"413-010-9"
],
"unit": "kg"
}
}