Crotoxyphos
fo-a174dd5b2f3d6018
Identity
- Type
- Neutral molecule
- CAS
- 7700-17-6
- EC
- 231-720-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
12- 2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, 1-phenylethyl ester, (2E)-
- 2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, 1-phenylethyl ester, (E)-
- 3-Hydroxycrotonic acid α-methylbenzyl ester dimethyl phosphate
- Ciodrin
- Crotonic acid, 3-hydroxy-, α-methylbenzyl ester, dimethyl phosphate, (E)-
- Crotoxyfos
- Cyodrin
- Dimethyl 2-(α-methylbenzyloxycarbonyl)-1-methylvinyl phosphate
- O,O-Dimethyl O-[1-methyl-2-(1-phenylcarbethoxy)vinyl] phosphate
- Pantozol 1
- trans-Crotoxyphos
- Volfazol
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | XXXSILNSXNPGKG-ZHACJKMWSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+ |
| Isomeric SMILES string chemrof:isomeric_smiles_string | COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1 |
| IUPAC name chemrof:IUPAC_name | (E)-3-dimethoxyphosphoryloxy-2-butenoic acid 1-phenylethyl ester, (E)-3-dimethoxyphosphoryloxybut-2-enoic acid 1-phenylethyl ester, 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate |
| Molecular formula chemrof:molecular_formula | C14H19O6P |
| Molecular mass chemrof:molecular_mass | 314.274 |
| Monoisotopic mass chemrof:monoisotopic_mass | 314.09192, 314.091925 |
| SMILES string chemrof:smiles_string | COP(=O)(OC)OC(C)=CC(=O)OC(C)c1ccccc1 |
Known URLs
14Where 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=7700-17-6 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82110 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.028.837 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID6037514 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2104169 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/B05A48683J | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.913E | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C18971 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C18971 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=143674 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C80598 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/5371578 | enrich_references.pubchem_compound |
| vsdb | vsdb:1291 | enrich_references.chebi_xrefs |
| wikidata.org | https://www.wikidata.org/wiki/Q27155755 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 2905c657-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9dc8-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| f3fe6778-2a93-41d9-810d-646c55f382f3 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9dc7-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9dc9-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9dc6-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9dc4-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9e01-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9dc5-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9dcb-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9e02-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9dca-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-9dcc-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-a174dd5b2f3d6018",
"prefLabel": [
{
"@value": "Crotoxyphos",
"@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": "2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, 1-phenylethyl ester, (2E)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:7700-17-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7700-17-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, 1-phenylethyl ester, (E)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:7700-17-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7700-17-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Hydroxycrotonic acid α-methylbenzyl ester dimethyl phosphate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:7700-17-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7700-17-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ciodrin",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:7700-17-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7700-17-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Crotonic acid, 3-hydroxy-, α-methylbenzyl ester, dimethyl phosphate, (E)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:7700-17-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7700-17-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Crotoxyfos",
"@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_82110"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Cyodrin",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:7700-17-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7700-17-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Dimethyl 2-(α-methylbenzyloxycarbonyl)-1-methylvinyl phosphate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:7700-17-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7700-17-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "O,O-Dimethyl O-[1-methyl-2-(1-phenylcarbethoxy)vinyl] phosphate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:7700-17-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7700-17-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Pantozol 1",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:7700-17-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7700-17-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "trans-Crotoxyphos",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:7700-17-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7700-17-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Volfazol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:7700-17-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=7700-17-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C14H19O6P"
],
"attested_by": {
"C14H19O6P": [
"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_82110"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1=CC=CC=C1)OC(=O)/C=C(\\C)/OP(=O)(OC)OC"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"COP(=O)(OC)OC(C)=CC(=O)OC(C)c1ccccc1"
],
"attested_by": {
"COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1": [
"enrich_references.chebi_semantic",
"rdkit_post_consensus"
],
"CC(C1=CC=CC=C1)OC(=O)/C=C(\\C)/OP(=O)(OC)OC": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
],
"CC(C1=CC=CC=C1)OC(=O)C=C(C)OP(=O)(OC)OC": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82110"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.smiles_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1=CC=CC=C1)OC(=O)/C=C(\\C)/OP(=O)(OC)OC"
]
},
{
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1=CC=CC=C1)OC(=O)/C=C(\\C)/OP(=O)(OC)OC",
"COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1"
],
"prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+"
],
"attested_by": {
"InChI=1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChI",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82110"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578"
],
"prov:wasDerivedFrom": "pubchem.props.InChI"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1=CC=CC=C1)OC(=O)/C=C(\\C)/OP(=O)(OC)OC"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"XXXSILNSXNPGKG-ZHACJKMWSA-N"
],
"attested_by": {
"XXXSILNSXNPGKG-ZHACJKMWSA-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_82110"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1=CC=CC=C1)OC(=O)/C=C(\\C)/OP(=O)(OC)OC"
]
}
]
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"@value": [
314.274
],
"attested_by": {
"314.274": [
"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_82110"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.mass"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1=CC=CC=C1)OC(=O)/C=C(\\C)/OP(=O)(OC)OC"
]
}
]
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"@value": [
314.09192,
314.091925
],
"attested_by": {
"314.09192": [
"enrich_references.chebi_semantic"
],
"314.091925": [
"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_82110"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1=CC=CC=C1)OC(=O)/C=C(\\C)/OP(=O)(OC)OC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1=CC=CC=C1)OC(=O)/C=C(\\C)/OP(=O)(OC)OC"
]
}
]
},
"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_82110"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.charge"
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"(E)-3-dimethoxyphosphoryloxy-2-butenoic acid 1-phenylethyl ester",
"(E)-3-dimethoxyphosphoryloxybut-2-enoic acid 1-phenylethyl ester",
"1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate"
],
"attested_by": {
"(E)-3-dimethoxyphosphoryloxy-2-butenoic acid 1-phenylethyl ester": [
"enrich_references.pubchem_semantic"
],
"(E)-3-dimethoxyphosphoryloxybut-2-enoic acid 1-phenylethyl ester": [
"enrich_references.pubchem_semantic"
],
"1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "IUPAC name",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578"
],
"prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
}
},
"https://w3id.org/chemrof/isomeric_smiles_string": {
"rdfs:label": "isomeric smiles string",
"@value": [
"COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1"
],
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82110"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.smiles_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C1=CC=CC=C1)OC(=O)/C=C(\\C)/OP(=O)(OC)OC"
]
},
{
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "smiles_string"
}
]
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J34.913E",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578;CAS:7700-17-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[7700-17-6]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.028.837",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578;CAS:7700-17-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[7700-17-6]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=7700-17-6",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82110"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID6037514",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578;CAS:7700-17-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[7700-17-6]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/B05A48683J",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578;CAS:7700-17-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[7700-17-6]"
}
},
{
"@id": "https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C80598",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578;CAS:7700-17-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[7700-17-6]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/5371578",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578;CAS:7700-17-6"
],
"prov:wasDerivedFrom": "pubchem.by_cas[7700-17-6]"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82110",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_id_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82110"
],
"prov:wasDerivedFrom": "chebi.id"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2104169",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578;CAS:7700-17-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[7700-17-6]"
}
},
{
"@id": "https://www.genome.jp/entry/C18971",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82110"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://www.kegg.jp/entry/C18971",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578;CAS:7700-17-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[7700-17-6]"
}
},
{
"@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=143674",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578;CAS:7700-17-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[7700-17-6]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27155755",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5371578;CAS:7700-17-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[7700-17-6]"
}
},
{
"@id": "vsdb:1291",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_82110"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "08a91e70-3ddc-11dd-9dc4-0050c2490048",
"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": [
"7700-17-6"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=7700-17-6"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=7700-17-6"
}
],
"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": [
"231-720-5"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=231-720-5"
],
"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,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}