1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione
aa45222b-ac78-439e-ab67-1e827a241222
Identity
- Substance
- fo-a6576bb9395bf1f0 NeutralMolecule
- Source
- EF 3.1
- Unit
- kg
- Context
- Environmental → Air → Unknown
- CAS
- 3779-63-3
- EC
- 223-242-0
Context
- Dimension
- Environmental
- Media
- Air
- Strata
- Unknown
Alternative labels
31- (2,4,6-Trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) isocyanate
- (2,4,6-trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethyleneisocyanate)
- 1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazine-2,4,6 (1H,3H,5H)-trione
- 1,3,5-tris(isocyanatohexamethylene)isocyanurate
- HDI-IC
- hexamethylene diisocyanate isocyanurate
- homopolymer (isocyanurate) of HDI
- homopolymer (isocyanurate) of hexamethylene diisocyanate
- trimeric hexamethylene diisocyanate
- tris(6-isocyanatohexyl) isocyanurate
- 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(6-isocyanatohexyl)-
- 1,3,5-Tris(6-isocyanatohexyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
- 1,3,5-Tris(6-isocyanatohexyl)-1,3,5-triazine-2,4,6-trione
- 1,6-Hexamethylene diisocyanate isocyanurate trimer
- N,N′,N′′-Tris(6-isocyanatohexyl)isocyanurate
- Desmodur Ultra N 3800
- HDI cyclic trimer
- HDI isocyanurate trimer
- HDI trimer
- HMDI cyclic trimer
- HMDI isocyanurate trimer
- Hexamethylene diisocyanate cyclic trimer
- Hexamethylene diisocyanate isocyanurate trimer
- Hexamethylene diisocyanate trimer
- Isocyanic acid, (2,4,6-trioxo-s-triazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) ester
- Isocyanic acid, (trioxo-s-triazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) ester
- Isocyanurate trimer of hexamethylenediisocyanate
- Isocyanurate-based hexamethylene diisocyanate trimer
- Tri-HT 100
- Tris(6-isocyanatohexyl)isocyanurate
- Tris(hexamethylene triisocyanate)
Source lists
1| List | Version | Source flow | Name there | Why this flow |
|---|---|---|---|---|
| EF | 3.1 | aa45222b-ac78-439e-ab67-1e827a241222 | 1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione | 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 | aa45222b-ac78-439e-ab67-1e827a241222 | 1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione | Emissions/Emissions to air/Emissions to air, unspecified | 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 | — | 1.8330e-05 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater | — | 1.8330e-05 | sole |
| EF 3.1 | European Commission — JRC | Ecotoxicity, freshwater_organics | — | 1.8330e-05 | — |
| EF 3.1 | consensus-flow-list | Ecotoxicity, freshwater_organics | — | 1.8330e-05 | sole |
| EF 3.1 | European Commission — JRC | Human toxicity, non-cancer | — | 1.0901e-05 | — |
| EF 3.1 | consensus-flow-list | Human toxicity, non-cancer | — | 1.0901e-05 | sole |
| EF 3.1 | European Commission — JRC | Human toxicity, non-cancer_organics | — | 1.0901e-05 | — |
| EF 3.1 | consensus-flow-list | Human toxicity, non-cancer_organics | — | 1.0901e-05 | 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": "(2,4,6-Trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) isocyanate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098",
"EF 3.1"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "(2,4,6-trioxotriazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethyleneisocyanate)",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098",
"EF 3.1"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazine-2,4,6 (1H,3H,5H)-trione",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098",
"EF 3.1"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "1,3,5-tris(isocyanatohexamethylene)isocyanurate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098",
"EF 3.1"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "HDI-IC",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098",
"EF 3.1"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "hexamethylene diisocyanate isocyanurate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098",
"EF 3.1"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "homopolymer (isocyanurate) of HDI",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098",
"EF 3.1"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "homopolymer (isocyanurate) of hexamethylene diisocyanate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098",
"EF 3.1"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "trimeric hexamethylene diisocyanate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098",
"EF 3.1"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "tris(6-isocyanatohexyl) isocyanurate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098",
"EF 3.1"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(6-isocyanatohexyl)-",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,3,5-Tris(6-isocyanatohexyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,3,5-Tris(6-isocyanatohexyl)-1,3,5-triazine-2,4,6-trione",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,6-Hexamethylene diisocyanate isocyanurate trimer",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N,N′,N′′-Tris(6-isocyanatohexyl)isocyanurate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Desmodur Ultra N 3800",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "HDI cyclic trimer",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "HDI isocyanurate trimer",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "HDI trimer",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "HMDI cyclic trimer",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "HMDI isocyanurate trimer",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Hexamethylene diisocyanate cyclic trimer",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Hexamethylene diisocyanate isocyanurate trimer",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Hexamethylene diisocyanate trimer",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isocyanic acid, (2,4,6-trioxo-s-triazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) ester",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isocyanic acid, (trioxo-s-triazine-1,3,5(2H,4H,6H)-triyl)tris(hexamethylene) ester",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isocyanurate trimer of hexamethylenediisocyanate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isocyanurate-based hexamethylene diisocyanate trimer",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Tri-HT 100",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Tris(6-isocyanatohexyl)isocyanurate",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Tris(hexamethylene triisocyanate)",
"@language": "en",
"source": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:3779-63-3",
"https://commonchemistry.cas.org/detail?cas_rn=3779-63-3"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C24H36N6O6"
],
"attested_by": {
"C24H36N6O6": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:77411"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O"
]
}
],
"attested_by": {
"O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C24H36N6O6/c31-19-25-13-7-1-4-10-16-28-22(34)29(17-11-5-2-8-14-26-20-32)24(36)30(23(28)35)18-12-6-3-9-15-27-21-33/h1-18H2"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O"
]
}
],
"attested_by": {
"InChI=1S/C24H36N6O6/c31-19-25-13-7-1-4-10-16-28-22(34)29(17-11-5-2-8-14-26-20-32)24(36)30(23(28)35)18-12-6-3-9-15-27-21-33/h1-18H2": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"KCZQSKKNAGZQSZ-UHFFFAOYSA-N"
],
"attested_by": {
"KCZQSKKNAGZQSZ-UHFFFAOYSA-N": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:77411"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O"
]
}
]
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"@value": [
504.588
],
"attested_by": {
"504.588": [
"enrich_references.chebi_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.mass"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O"
]
}
]
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"@value": [
504.26963,
504.269633
],
"attested_by": {
"504.26963": [
"enrich_references.chebi_semantic"
],
"504.269633": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"rdfs:label": "Monoisotopic mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C(CCCN1C(=O)N(C(=O)N(C1=O)CCCCCCN=C=O)CCCCCCN=C=O)CCN=C=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(CCCCCCN=C=O)c1=O"
]
}
]
},
"https://w3id.org/chemrof/elemental_charge": {
"@id": "https://w3id.org/chemrof/elemental_charge",
"@value": [
0
],
"attested_by": {
"0": [
"enrich_references.chebi_semantic"
]
},
"rdfs:label": "Elemental charge",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.charge"
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione"
]
},
"attested_by": {
"1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J217.678E",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:77411;CAS:3779-63-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[3779-63-3]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.021.130",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:77411;CAS:3779-63-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[3779-63-3]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=116038-88-1",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:77411;CAS:3779-63-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[3779-63-3]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=3779-63-3",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID7027548",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:77411;CAS:3779-63-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[3779-63-3]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/DE5PQE5835",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:77411;CAS:3779-63-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[3779-63-3]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/77411",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:77411;CAS:3779-63-3"
],
"prov:wasDerivedFrom": "pubchem.by_cas[3779-63-3]"
}
},
{
"@id": "https://pubmed.ncbi.nlm.nih.gov/11836021",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://pubmed.ncbi.nlm.nih.gov/32302507",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59098",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_id_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098"
],
"prov:wasDerivedFrom": "chebi.id"
}
},
{
"@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=60402",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:77411;CAS:3779-63-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[3779-63-3]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27126457",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:77411;CAS:3779-63-3"
],
"prov:wasDerivedFrom": "pubchem.identifiers[3779-63-3]"
}
},
{
"@id": "patent:US4910332",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "reaxys:5367504",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
}
],
"prefLabel": [
{
"@value": "1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione",
"@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": [
{
"@value": "A triisocyanate being a derivative of isocyanuric acid with a 6-isocyanatohexyl group at each of the 1-, 3- and 5-positions.",
"@language": "en",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_definition",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_59098"
],
"prov:wasDerivedFrom": "chebi.definition"
}
}
],
"uuid": "aa45222b-ac78-439e-ab67-1e827a241222",
"identifier": "aa45222b-ac78-439e-ab67-1e827a241222",
"source": "EF 3.1",
"cas_numbers": [
"3779-63-3"
],
"ec_numbers": [
"223-242-0"
],
"context": {
"dimension": "Environmental",
"media": "Air",
"strata": "Unknown"
},
"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": 0.00001833
},
{
"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": 0.000010901
},
{
"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": 0.000010901
},
{
"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": 0.00001833
}
],
"unit": "kg",
"input_datasets": [
"EF 3.1"
],
"context_iri": "https://vocab.brightway.one/flow-contexts/envi-air-unkn",
"unit_iri": "https://vocab.brightway.one/units/unit/KiloGM",
"flow_object_id": "fo-a6576bb9395bf1f0",
"concept_associations": [
{
"@type": "xkos:ConceptAssociation",
"xkos:sourceConcept": {
"@id": "https://vocab.brightway.one/ef/3.1/flow/aa45222b-ac78-439e-ab67-1e827a241222",
"skos:prefLabel": "1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione",
"context": "Emissions/Emissions to air/Emissions to air, unspecified",
"qudt:hasUnit": {
"@id": "https://vocab.brightway.one/units/unit/KiloGM"
},
"skos:exactMatch": {
"@id": "https://vocab.brightway.dev/elementary-flows/aa45222b-ac78-439e-ab67-1e827a241222"
}
},
"xkos:targetConcept": {
"@id": "https://vocab.brightway.dev/elementary-flows/aa45222b-ac78-439e-ab67-1e827a241222"
},
"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": "bootstrap_labels",
"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": "strip_catalogue_altlabels",
"cas_match_labels": "consensus_match",
"concept_associations": "carry_associations_onto_flows",
"types": "link_flows_to_their_substance"
},
"cas_match_labels": {
"3779-63-3": "exactMatch"
},
"_transformed": true,
"_provided": {
"name": "1,3,5-tris(6-isocyanatohexyl)-1,3,5-triazinane-2,4,6-trione",
"synonyms": [
"organic",
"(2,4,6-trioxotriazine-1,3,5(2h,4h,6h)-triyl)tris(hexamethylene)isocyanate"
],
"context": [
"Emissions",
"Emissions to air",
"Emissions to air, unspecified"
],
"cas_numbers": [
"3779-63-3"
],
"ec_numbers": [
"223-242-0"
],
"unit": "kg"
}
}