Irgarol
fo-ee808c79d9987395
Identity
- Type
- Neutral molecule
- CAS
- 28159-98-0
- EC
- 248-872-3
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 58 across every transformer
Structure
What it is used for
2
Roles, not types. A substance bears as many as apply — sulfluramid is an
insecticide and an acaricide — and each is a class ChEBI curates, asserted
with ChEBI’s own has role. The narrow ones publish the broad
ones alongside them, so a substance filed as a herbicide is a pesticide
here too. See agricultural
chemicals for what the axis is and which classes are published.
| Role | Definition | Evidence |
|---|---|---|
| environmental contaminant CHEBI:78298 | Any minor or unwanted substance introduced into the environment that can have undesired effects. | ChEBI |
| pesticide CHEBI:25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | ChEBI |
Alternative labels
19- 1,3,5-Triazine-2,4-diamine, N-cyclopropyl-N′-(1,1-dimethylethyl)-6-(methylthio)-
- 1,3,5-Triazine-2,4-diamine, N2-cyclopropyl-N4-(1,1-dimethylethyl)-6-(methylthio)-
- 2-(Methylthio)-4-(tert-butylamino)-6-(cyclopropylamino)-s-triazine
- 2-(tert-Butylamino)-4-(cyclopropylamino)-6-(methylthio)-1,3,5-triazine
- 2-(tert-Butylamino)-4-(cyclopropylamino)-6-(methylthio)-s-triazine
- 2-Methylthio-4-t-butylamino-6-cyclopropylamino-s-triazine
- 2-Methylthio-4-tert-butylamino-6-cyclopropylamino S triazine
- 2-Methylthio-4-tert-butylamino-6-cyclopropylamino-[1,3,5]triazine
- 2-N-tert-Butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
- Cybutrin
- Cybutryne
- Irgaguard A 2000
- Irgaguard D 1071
- Microban Additive IA 1
- N-Cyclopropyl-N′-(1,1-dimethylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine
- N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
- N2-Cyclopropyl-N4-(1,1-dimethylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine
- s-Triazine, 2-(tert-butylamino)-4-(cyclopropylamino)-6-(methylthio)-
- SanAlga 1907
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | HDHLIWCXDDZUFH-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) |
| IUPAC name chemrof:IUPAC_name | N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine |
| Molecular formula chemrof:molecular_formula | C11H19N5S |
| Molecular mass chemrof:molecular_mass | 253.375 |
| Monoisotopic mass chemrof:monoisotopic_mass | 253.136117, 253.13612 |
| SMILES string chemrof:smiles_string | CSc1nc(NC2CC2)nc(NC(C)(C)C)n1 |
Known URLs
17Where 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=28159-98-0 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5962 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.044.415 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID3032416 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3185551 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/E7B77O21GH | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J135.024B | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C10927 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C10927 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=53232 | enrich_references.pubchem_identifier_url |
| ppdb | ppdb:2747 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/91590 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17136316 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/22789406 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/23722069 | enrich_references.chebi_xrefs |
| reaxys | reaxys:792218 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q1147281 | enrich_references.pubchem_identifier_url |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3e4d0256-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-a529-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| f1ab8d5b-6c03-4d1c-a770-1de06d8e8068 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-a528-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-a52a-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-a527-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-a525-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-a52e-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-a526-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-a52c-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-a52f-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-a52b-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 5c35c877f6f22233a4bba087501007b8417781d7 | Environmental → Water → Unconfined aquifer | stepwise algorithm addition | kg | 0 |
| fe0acd60-3ddc-11dd-a52d-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (58 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-ee808c79d9987395",
"prefLabel": [
{
"@value": "Irgarol",
"@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": "1,3,5-Triazine-2,4-diamine, N-cyclopropyl-N′-(1,1-dimethylethyl)-6-(methylthio)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,3,5-Triazine-2,4-diamine, N2-cyclopropyl-N4-(1,1-dimethylethyl)-6-(methylthio)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-(Methylthio)-4-(tert-butylamino)-6-(cyclopropylamino)-s-triazine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-(tert-Butylamino)-4-(cyclopropylamino)-6-(methylthio)-1,3,5-triazine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-(tert-Butylamino)-4-(cyclopropylamino)-6-(methylthio)-s-triazine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Methylthio-4-t-butylamino-6-cyclopropylamino-s-triazine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Methylthio-4-tert-butylamino-6-cyclopropylamino S triazine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Methylthio-4-tert-butylamino-6-cyclopropylamino-[1,3,5]triazine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-N-tert-Butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Cybutrin",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Cybutryne",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_5962"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Irgaguard A 2000",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Irgaguard D 1071",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Microban Additive IA 1",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N-Cyclopropyl-N′-(1,1-dimethylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_5962"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "N2-Cyclopropyl-N4-(1,1-dimethylethyl)-6-(methylthio)-1,3,5-triazine-2,4-diamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "s-Triazine, 2-(tert-butylamino)-4-(cyclopropylamino)-6-(methylthio)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "SanAlga 1907",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:28159-98-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C11H19N5S"
],
"attested_by": {
"C11H19N5S": [
"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_5962"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91590"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CSc1nc(NC2CC2)nc(NC(C)(C)C)n1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CSc1nc(NC2CC2)nc(NC(C)(C)C)n1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CSc1nc(NC2CC2)nc(NC(C)(C)C)n1"
]
}
],
"attested_by": {
"CSc1nc(NC2CC2)nc(NC(C)(C)C)n1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CSc1nc(NC2CC2)nc(NC(C)(C)C)n1"
]
}
],
"attested_by": {
"InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"HDHLIWCXDDZUFH-UHFFFAOYSA-N"
],
"attested_by": {
"HDHLIWCXDDZUFH-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_5962"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91590"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CSc1nc(NC2CC2)nc(NC(C)(C)C)n1"
]
}
]
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"@value": [
253.375
],
"attested_by": {
"253.375": [
"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_5962"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.mass"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CSc1nc(NC2CC2)nc(NC(C)(C)C)n1"
]
}
]
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"@value": [
253.136117,
253.13612
],
"attested_by": {
"253.13612": [
"enrich_references.chebi_semantic"
],
"253.136117": [
"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_5962"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CSc1nc(NC2CC2)nc(NC(C)(C)C)n1"
]
}
]
},
"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_5962"
],
"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": [
"N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine"
]
},
"attested_by": {
"N-tert-butyl-N'-cyclopropyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J135.024B",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91590;CAS:28159-98-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[28159-98-0]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.044.415",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91590;CAS:28159-98-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[28159-98-0]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=28159-98-0",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_5962"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID3032416",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91590;CAS:28159-98-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[28159-98-0]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/E7B77O21GH",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91590;CAS:28159-98-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[28159-98-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/91590",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91590;CAS:28159-98-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[28159-98-0]"
}
},
{
"@id": "https://pubmed.ncbi.nlm.nih.gov/17136316",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_5962"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://pubmed.ncbi.nlm.nih.gov/22789406",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_5962"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://pubmed.ncbi.nlm.nih.gov/23722069",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_5962"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:5962",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_id_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_5962"
],
"prov:wasDerivedFrom": "chebi.id"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3185551",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91590;CAS:28159-98-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[28159-98-0]"
}
},
{
"@id": "https://www.genome.jp/entry/C10927",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_5962"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://www.kegg.jp/entry/C10927",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91590;CAS:28159-98-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[28159-98-0]"
}
},
{
"@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=53232",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91590;CAS:28159-98-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[28159-98-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q1147281",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:91590;CAS:28159-98-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[28159-98-0]"
}
},
{
"@id": "ppdb:2747",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_5962"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "reaxys:792218",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_5962"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "3e4d0256-6556-11dd-ad8b-0800200c9a66",
"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": [
"28159-98-0"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=28159-98-0"
}
],
"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": [
"248-872-3"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=248-872-3"
],
"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,
"http://www.w3.org/2004/02/skos/core#definition": [
{
"@value": "A diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine carrying a N-tert-butyl, N'-cyclopropyl and a methylsulfanyl group at position 6.",
"@language": "en",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_definition",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_5962"
],
"prov:wasDerivedFrom": "chebi.definition"
}
}
],
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"http://purl.obolibrary.org/obo/RO_0000087": [
{
"@id": "http://purl.obolibrary.org/obo/CHEBI_78298",
"rdfs:label": "environmental contaminant",
"http://www.w3.org/2004/02/skos/core#definition": "Any minor or unwanted substance introduced into the environment that can have undesired effects.",
"provenance": {
"prov:wasGeneratedBy": "chebi_roles",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"ChEBI"
],
"prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
}
},
{
"@id": "http://purl.obolibrary.org/obo/CHEBI_25944",
"rdfs:label": "pesticide",
"http://www.w3.org/2004/02/skos/core#definition": "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.",
"provenance": {
"prov:wasGeneratedBy": "chebi_roles",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"ChEBI"
],
"prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
}
}
]
}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