Benzyltrimethylammonium Chloride
fo-26d69daaca2d87ce
Identity
- Type
- Chemical salt
- CAS
- 56-93-9
- EC
- 200-300-3
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
11- Amberlite IRC 178(Cl)
- Ammonium, benzyltrimethyl-, chloride
- Benzenemethanaminium, N,N,N-trimethyl-, chloride
- Benzenemethanaminium, N,N,N-trimethyl-, chloride (1:1)
- BTM
- BTMAC 100
- BTMAC 50
- Hipochem Migrator J
- TMBAC
- Trimethylbenzylammonium chloride
- Variquat B 200
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | KXHPPCXNWTUNSB-UHFFFAOYSA-M |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1 |
| IUPAC name chemrof:IUPAC_name | Benzyltrimethylammonium Chloride |
| Molecular formula chemrof:molecular_formula | C10H16ClN |
| Molecular mass chemrof:molecular_mass | 185.698 |
| Monoisotopic mass chemrof:monoisotopic_mass | 185.097127 |
| SMILES string chemrof:smiles_string | C[N+](C)(C)Cc1ccccc1.[Cl-] |
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=56-93-9 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.000.273 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID8024600 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1372143 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/VNK45Y7BA1 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=123388 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/5963 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q22829137 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 56963270-5322-4050-8a42-f1cbba05fde6 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 4b315b69-3ac5-4350-a592-c7bedfc7e260 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 01f7c92f-04ea-4c58-b1e8-d73755aa7d99 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 22a67b83-430a-432d-ac70-937af1452dca | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| b71446bb-a4e9-4dca-9d29-d63ad62180db | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 5175c247-85ab-4960-af4a-0ac46597d476 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 7d967ef5-bc97-49f8-a891-e28718873641 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 0d880a12-abcf-4787-bcfb-a71e53cdf6f4 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 3febc633-27c7-4d35-93ea-8828a1fca336 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 21ef7659-6d80-4bcc-9745-a795b90ff39b | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 34bd0150-7cd1-4dbb-bfc4-84b917b8f21a | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| a683be99-ba24-4f7b-b8e1-2ccda6ddb49e | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 8ce14b1e-13fa-4e33-ba91-59985c950c83 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-26d69daaca2d87ce",
"prefLabel": [
{
"@value": "Benzyltrimethylammonium Chloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "Amberlite IRC 178(Cl)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:56-93-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=56-93-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ammonium, benzyltrimethyl-, chloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:56-93-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=56-93-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzenemethanaminium, N,N,N-trimethyl-, chloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:56-93-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=56-93-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzenemethanaminium, N,N,N-trimethyl-, chloride (1:1)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:56-93-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=56-93-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "BTM",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:56-93-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=56-93-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "BTMAC 100",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:56-93-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=56-93-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "BTMAC 50",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:56-93-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=56-93-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Hipochem Migrator J",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:56-93-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=56-93-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "TMBAC",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:56-93-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=56-93-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Trimethylbenzylammonium chloride",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:56-93-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=56-93-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Variquat B 200",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:56-93-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=56-93-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C10H16ClN"
],
"attested_by": {
"C10H16ClN": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:5963"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C[N+](C)(C)Cc1ccccc1.[Cl-]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"KXHPPCXNWTUNSB-UHFFFAOYSA-M"
],
"attested_by": {
"KXHPPCXNWTUNSB-UHFFFAOYSA-M": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:5963"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C[N+](C)(C)Cc1ccccc1.[Cl-]"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"C[N+](C)(C)Cc1ccccc1.[Cl-]"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"Benzyltrimethylammonium Chloride"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C[N+](C)(C)Cc1ccccc1.[Cl-]"
]
}
],
"attested_by": {
"C[N+](C)(C)Cc1ccccc1.[Cl-]": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"Benzyltrimethylammonium Chloride"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C[N+](C)(C)Cc1ccccc1.[Cl-]"
]
}
],
"attested_by": {
"InChI=1S/C10H16N.ClH/c1-11(2,3)9-10-7-5-4-6-8-10;/h4-8H,9H2,1-3H3;1H/q+1;/p-1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"Benzyltrimethylammonium Chloride"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"Benzyltrimethylammonium Chloride"
]
},
"attested_by": {
"Benzyltrimethylammonium Chloride": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
185.698
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C[N+](C)(C)CC1=CC=CC=C1.[Cl-]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C[N+](C)(C)Cc1ccccc1.[Cl-]"
]
}
],
"attested_by": {
"185.698": [
"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": [
185.097127
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C[N+](C)(C)CC1=CC=CC=C1.[Cl-]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C[N+](C)(C)Cc1ccccc1.[Cl-]"
]
}
],
"attested_by": {
"185.097127": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "https://chem.echa.europa.eu/100.000.273",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:5963;CAS:56-93-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[56-93-9]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=56-93-9",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"56-93-9"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID8024600",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:5963;CAS:56-93-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[56-93-9]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/VNK45Y7BA1",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:5963;CAS:56-93-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[56-93-9]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/5963",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:5963;CAS:56-93-9"
],
"prov:wasDerivedFrom": "pubchem.by_cas[56-93-9]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1372143",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:5963;CAS:56-93-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[56-93-9]"
}
},
{
"@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=123388",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:5963;CAS:56-93-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[56-93-9]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q22829137",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:5963;CAS:56-93-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[56-93-9]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "01f7c92f-04ea-4c58-b1e8-d73755aa7d99",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "multi_component_ionic",
"reason": "",
"types": [
"https://w3id.org/chemrof/ChemicalSalt"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "brightway-flows",
"prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"56-93-9"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=56-93-9"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=56-93-9"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"200-300-3"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=200-300-3"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"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/ChemicalSalt"
]
}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