Benzene-1,2,4,5-tetracarboxylic Acid, Compound With 4,5-dihydro-2-phenyl-1h-imidazole (1:1)
fo-1e3c48d4bf5bd468
Identity
- Type
- Molecular complex
- CAS
- 54553-90-1
- EC
- 259-224-4
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
6- 1,2,4,5-Benzenetetracarboxylic acid, compd. with 4,5-dihydro-2-phenyl-1H-imidazole (1:1)
- 1H-Imidazole, 4,5-dihydro-2-phenyl-, 1,2,4,5-benzenetetracarboxylate (1:1)
- 2-Phenyl-2-imidazoline pyromellitate
- 2-Phenyl-2-imidazoline pyromellitate(1:1)
- 2-Phenyl-2-imidazoline pyromellitic acid salt
- Vestagon B 68
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | TZBVXASHYYFGHZ-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C10H6O8.C9H10N2/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;1-2-4-8(5-3-1)9-10-6-7-11-9/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1-5H,6-7H2,(H,10,11) |
| IUPAC name chemrof:IUPAC_name | Benzene-1,2,4,5-tetracarboxylic Acid, Compound With 4,5-dihydro-2-phenyl-1h-imidazole (1:1) |
| Molecular formula chemrof:molecular_formula | C19H16N2O8 |
| Molecular mass chemrof:molecular_mass | 400.343 |
| Monoisotopic mass chemrof:monoisotopic_mass | 400.090665 |
| SMILES string chemrof:smiles_string | O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1ccc(C2=NCCN2)cc1 |
Known URLs
7Where 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=54553-90-1 | enrich_references.pubchem_identifier_url |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=54553-91-2 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.053.822 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID8068963 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EQY2ZSG23G | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/108607 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q72501985 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 19a6eac4-3e9c-4db5-a6ad-695baa3ad62d | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| cd3edabe-48d6-4e6c-a200-2bb2a5a31216 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 73461b6a-7562-48ef-8830-e26728f3f9c4 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 5f779302-d141-43fa-aac9-29e2502e2ff0 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 96a531f3-3170-4292-b635-ce4be73da109 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 93dfc0d6-ace6-431a-9bf4-54993eed691f | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 8a193273-d6cf-4876-a949-d4ae02f442f8 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| e4ca27cc-230f-40ba-956a-cc9dd709f74e | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| df9c94cc-bec9-40c9-a0d6-632c9fe062b3 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 52736176-d984-4109-8054-005085ea66c1 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 7fef9ba6-df4b-42eb-9a2a-d70facfd4ccb | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| b097060e-75fd-4cdb-8d51-97d4da43738b | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 036e680d-d279-46f2-bbf4-603421b9bbb4 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-1e3c48d4bf5bd468",
"prefLabel": [
{
"@value": "Benzene-1,2,4,5-tetracarboxylic Acid, Compound With 4,5-dihydro-2-phenyl-1h-imidazole (1:1)",
"@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": "1,2,4,5-Benzenetetracarboxylic acid, compd. with 4,5-dihydro-2-phenyl-1H-imidazole (1:1)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:54553-90-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=54553-90-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1H-Imidazole, 4,5-dihydro-2-phenyl-, 1,2,4,5-benzenetetracarboxylate (1:1)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:54553-90-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=54553-90-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Phenyl-2-imidazoline pyromellitate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:54553-90-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=54553-90-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Phenyl-2-imidazoline pyromellitate(1:1)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:54553-90-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=54553-90-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Phenyl-2-imidazoline pyromellitic acid salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:54553-90-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=54553-90-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Vestagon B 68",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:54553-90-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=54553-90-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C19H16N2O8"
],
"attested_by": {
"C19H16N2O8": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:108607"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1ccc(C2=NCCN2)cc1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"TZBVXASHYYFGHZ-UHFFFAOYSA-N"
],
"attested_by": {
"TZBVXASHYYFGHZ-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:108607"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1ccc(C2=NCCN2)cc1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1ccc(C2=NCCN2)cc1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"Benzene-1,2,4,5-tetracarboxylic Acid, Compound With 4,5-dihydro-2-phenyl-1h-imidazole (1:1)"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1ccc(C2=NCCN2)cc1"
]
}
],
"attested_by": {
"O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1ccc(C2=NCCN2)cc1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C10H6O8.C9H10N2/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;1-2-4-8(5-3-1)9-10-6-7-11-9/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1-5H,6-7H2,(H,10,11)"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"Benzene-1,2,4,5-tetracarboxylic Acid, Compound With 4,5-dihydro-2-phenyl-1h-imidazole (1:1)"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1ccc(C2=NCCN2)cc1"
]
}
],
"attested_by": {
"InChI=1S/C10H6O8.C9H10N2/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;1-2-4-8(5-3-1)9-10-6-7-11-9/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);1-5H,6-7H2,(H,10,11)": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"Benzene-1,2,4,5-tetracarboxylic Acid, Compound With 4,5-dihydro-2-phenyl-1h-imidazole (1:1)"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"Benzene-1,2,4,5-tetracarboxylic Acid, Compound With 4,5-dihydro-2-phenyl-1h-imidazole (1:1)"
]
},
"attested_by": {
"Benzene-1,2,4,5-tetracarboxylic Acid, Compound With 4,5-dihydro-2-phenyl-1h-imidazole (1:1)": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
400.343
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C1CN=C(N1)C2=CC=CC=C2.C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1ccc(C2=NCCN2)cc1"
]
}
],
"attested_by": {
"400.343": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
400.090665
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C1CN=C(N1)C2=CC=CC=C2.C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.c1ccc(C2=NCCN2)cc1"
]
}
],
"attested_by": {
"400.090665": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "https://chem.echa.europa.eu/100.053.822",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:108607;CAS:54553-90-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[54553-90-1]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=54553-90-1",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:108607;CAS:54553-90-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[54553-90-1]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=54553-91-2",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:108607;CAS:54553-90-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[54553-90-1]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID8068963",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:108607;CAS:54553-90-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[54553-90-1]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/EQY2ZSG23G",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:108607;CAS:54553-90-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[54553-90-1]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/108607",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:108607;CAS:54553-90-1"
],
"prov:wasDerivedFrom": "pubchem.by_cas[54553-90-1]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72501985",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:108607;CAS:54553-90-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[54553-90-1]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "036e680d-d279-46f2-bbf4-603421b9bbb4",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "multi_component_neutral",
"reason": "",
"types": [
"https://w3id.org/chemrof/MolecularComplex"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "brightway-flows",
"prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"54553-90-1"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=54553-90-1"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=54553-90-1"
}
],
"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": [
"259-224-4"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=259-224-4"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/MolecularComplex"
]
}
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