Thiophanate
fo-fcea695cc2779ce4
Identity
- Type
- Neutral molecule
- CAS
- 23564-06-9
- EC
- 245-741-2
- 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 |
|---|---|---|
| fungicide CHEBI:24127 | A substance used to destroy fungal pests. | 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
24- 1,2-Bis(3-(ethoxycarbonyl)-2-thioureido)benzene
- 1,2-Bis(3-ethoxycarbonyl-2-thioureido) benzene
- 1,2-Bis(3-ethoxycarbonyl-2-thioureido)benzene
- 1,2-Bis[3-(ethoxycarbonyl)thioureido]benzene
- 1,2-Di-(3-ethoxycarbonyl-2-thioureido)benzene
- 4,4'-o-Phenylenebis(ethyl 3-thioallophanate)
- Allophanic acid, 4,4′-o-phenylenebis[3-thio-, diethyl ester
- Carbamic acid, [1,2-phenylenebis(iminocarbonothioyl)]bis-, diethyl ester
- Carbamic acid, N,N′-[1,2-phenylenebis(iminocarbonothioyl)]bis-, C,C′-diethyl ester
- diethyl (1,2-phenylenedicarbamothioyl)biscarbamate
- Diethyl 4,4'-o-phenylenebis(3-thioallophanate)
- diethyl N,N'-[1,2-phenylenebis(azanediylcarbonothioyl)]dicarbamate
- diethyl N,N'-[1,2-phenylenebis(iminocarbonothioyl)]bis[carbamate]
- Enovit
- Ethyl thiophanate
- MeSH ID: D013875
- Quali-Pro TM 85WDG
- Systec 1998WDG
- Thiofanate
- Thiophanat
- Thiophanate ethyl
- Topsin
- Topsin E
- Topsin NF 35
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | YFNCATAIYKQPOO-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24) |
| IUPAC name chemrof:IUPAC_name | 1,2-Bis(3-(ethoxycarbonyl)-2-thioureido)benzene |
| Molecular formula chemrof:molecular_formula | C14H18N4O4S2 |
| Molecular mass chemrof:molecular_mass | 370.456 |
| Monoisotopic mass chemrof:monoisotopic_mass | 370.076947, 370.07695 |
| SMILES string chemrof:smiles_string | CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC |
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=23564-06-9 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82060 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.041.568 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID3034531 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=170810 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2103777 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5Q0Y96D5I8 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0259024 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J20.160J | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C18918 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C18918 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C76880 | enrich_references.pubchem_identifier_url |
| pesticides | pesticides:thiophanate | enrich_references.chebi_xrefs |
| ppdb | ppdb:2935 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/3032792 | enrich_references.pubchem_compound |
| reaxys | reaxys:939969 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q27155716 | enrich_references.pubchem_identifier_url |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| ae500b47-c832-4d44-b14f-9b6ef179f8da | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 3ef88048-51b0-4fd5-b5b3-e9701459116c | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| d8b5965a-15ed-4739-b40a-237a446b2cc5 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 230fc085-6011-4a51-9413-556451cd8212 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| e56da491-ce8b-44b1-aa66-22281451c450 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| a4e1f614-63dd-41c6-adef-6991196e8b1e | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 251a0152-708b-4e47-bd52-61605d91fa19 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 476ff6e3-b460-488f-aa85-bccca0367b58 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 255e750082d4423409df67c964dc4be26e60c49b | Environmental → Ground → Silvicultural | ecoinvent algorithm addition | kg | 0 |
| 184e17ff-52c8-4fa8-addd-7ee8f0f86788 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 0cd490f8-4313-4b53-b4d5-2480eef738e3 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 5d3009f2-7099-43fa-aa11-1704f4fb096e | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| d9abcb3c-2f64-4c1f-a3bc-e1161a8b8e3b | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 8eff0a1c-8be1-4db9-b498-d3858c7b81c4 | 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-fcea695cc2779ce4",
"prefLabel": [
{
"@value": "Thiophanate",
"@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": "1,2-Bis(3-(ethoxycarbonyl)-2-thioureido)benzene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "1,2-Bis(3-ethoxycarbonyl-2-thioureido) benzene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "1,2-Bis(3-ethoxycarbonyl-2-thioureido)benzene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:23564-06-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,2-Bis[3-(ethoxycarbonyl)thioureido]benzene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:23564-06-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,2-Di-(3-ethoxycarbonyl-2-thioureido)benzene",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "4,4'-o-Phenylenebis(ethyl 3-thioallophanate)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Allophanic acid, 4,4′-o-phenylenebis[3-thio-, diethyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:23564-06-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Carbamic acid, [1,2-phenylenebis(iminocarbonothioyl)]bis-, diethyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:23564-06-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Carbamic acid, N,N′-[1,2-phenylenebis(iminocarbonothioyl)]bis-, C,C′-diethyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:23564-06-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "diethyl (1,2-phenylenedicarbamothioyl)biscarbamate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Diethyl 4,4'-o-phenylenebis(3-thioallophanate)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "diethyl N,N'-[1,2-phenylenebis(azanediylcarbonothioyl)]dicarbamate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "diethyl N,N'-[1,2-phenylenebis(iminocarbonothioyl)]bis[carbamate]",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Enovit",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:23564-06-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ethyl thiophanate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "MeSH ID: D013875",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:23564-06-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Quali-Pro TM 85WDG",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:23564-06-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Systec 1998WDG",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:23564-06-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Thiofanate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:23564-06-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Thiophanat",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Thiophanate ethyl",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:23564-06-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Topsin",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:23564-06-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Topsin E",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:23564-06-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Topsin NF 35",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:23564-06-9",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C14H18N4O4S2"
],
"attested_by": {
"C14H18N4O4S2": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3032792"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"1,2-Bis(3-(ethoxycarbonyl)-2-thioureido)benzene"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC"
]
}
],
"attested_by": {
"CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"1,2-Bis(3-(ethoxycarbonyl)-2-thioureido)benzene"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC"
]
}
],
"attested_by": {
"InChI=1S/C14H18N4O4S2/c1-3-21-13(19)17-11(23)15-9-7-5-6-8-10(9)16-12(24)18-14(20)22-4-2/h5-8H,3-4H2,1-2H3,(H2,15,17,19,23)(H2,16,18,20,24)": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"YFNCATAIYKQPOO-UHFFFAOYSA-N"
],
"attested_by": {
"YFNCATAIYKQPOO-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": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3032792"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC"
]
}
]
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"@value": [
370.456
],
"attested_by": {
"370.456": [
"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": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.mass"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC"
]
}
]
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"@value": [
370.076947,
370.07695
],
"attested_by": {
"370.07695": [
"enrich_references.chebi_semantic"
],
"370.076947": [
"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": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCOC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OCC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC"
]
}
]
},
"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": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"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": [
"1,2-Bis(3-(ethoxycarbonyl)-2-thioureido)benzene"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"1,2-Bis(3-(ethoxycarbonyl)-2-thioureido)benzene"
]
},
"attested_by": {
"1,2-Bis(3-(ethoxycarbonyl)-2-thioureido)benzene": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J20.160J",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3032792;CAS:23564-06-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[23564-06-9]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.041.568",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3032792;CAS:23564-06-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[23564-06-9]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=23564-06-9",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID3034531",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3032792;CAS:23564-06-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[23564-06-9]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=170810",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3032792;CAS:23564-06-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[23564-06-9]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5Q0Y96D5I8",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3032792;CAS:23564-06-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[23564-06-9]"
}
},
{
"@id": "https://hmdb.ca/metabolites/HMDB0259024",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3032792;CAS:23564-06-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[23564-06-9]"
}
},
{
"@id": "https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C76880",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3032792;CAS:23564-06-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[23564-06-9]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/3032792",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3032792;CAS:23564-06-9"
],
"prov:wasDerivedFrom": "pubchem.by_cas[23564-06-9]"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82060",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_id_link",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi.id"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2103777",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3032792;CAS:23564-06-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[23564-06-9]"
}
},
{
"@id": "https://www.genome.jp/entry/C18918",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://www.kegg.jp/entry/C18918",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3032792;CAS:23564-06-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[23564-06-9]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27155716",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:3032792;CAS:23564-06-9"
],
"prov:wasDerivedFrom": "pubchem.identifiers[23564-06-9]"
}
},
{
"@id": "pesticides:thiophanate",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "ppdb:2935",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "reaxys:939969",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0cd490f8-4313-4b53-b4d5-2480eef738e3",
"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": "brightway-flows",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"23564-06-9"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=23564-06-9"
}
],
"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": [
"245-741-2"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=245-741-2"
],
"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,
"http://www.w3.org/2004/02/skos/core#definition": [
{
"@value": "A member of the class of thioureas that is the diethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould.",
"@language": "en",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_definition",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82060"
],
"prov:wasDerivedFrom": "chebi.definition"
}
}
],
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"http://purl.obolibrary.org/obo/RO_0000087": [
{
"@id": "http://purl.obolibrary.org/obo/CHEBI_24127",
"rdfs:label": "fungicide",
"http://www.w3.org/2004/02/skos/core#definition": "A substance used to destroy fungal pests.",
"provenance": {
"prov:wasGeneratedBy": "chebi_roles",
"prov:wasAttributedTo": "brightway-flows",
"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": "brightway-flows",
"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