Reaction Products Of 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate With 2,2'-oxy-diethanol And 2-epoxypropane
fo-b23e1054a8b6292f
Identity
- Type
- Molecular complex
- CAS
- 77098-07-8
- EC
- 616-436-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 53 across every transformer
Structure
Alternative labels
1- 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, mixed esters with diethylene glycol and propylene glycol
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | IMZKJXAYYSFTTK-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C8H2Br4O4.C4H10O3.C3H8O2/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;5-1-3-7-4-2-6;1-3(5)2-4/h(H,13,14)(H,15,16);5-6H,1-4H2;3-5H,2H2,1H3 |
| IUPAC name chemrof:IUPAC_name | 2-(2-hydroxyethoxy)ethanol;propane-1,2-diol;3,4,5,6-tetrabromophthalic acid, 2-(2-hydroxyethyloxy)ethanol;propane-1,2-diol;3,4,5,6-tetrakis(bromanyl)phthalic acid |
| Molecular formula chemrof:molecular_formula | C15H20Br4O9 |
| Molecular mass chemrof:molecular_mass | 663.932 |
| Monoisotopic mass chemrof:monoisotopic_mass | 659.784081 |
| SMILES string chemrof:smiles_string | CC(CO)O.C(COCCO)O.C1(=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O)C(=O)O |
Known URLs
3Where 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=77098-07-8 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.120.756 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/160077 | enrich_references.pubchem_compound |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 29316c3b-7a3a-4b0e-9a07-06e106670cc1 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| e0fcdd1a-3054-4e41-8d07-9ee17afbaa89 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| bc126c70-35e9-480e-82ab-f2c1780df8de | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| df93f45e-bbf0-4447-a074-4d8f942a22f2 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| e6cba8e3-3807-4afd-845a-4a5fc65afb72 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 566cffe9-1e86-495c-b8ee-332197ef67f6 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 92ee209c-c4b7-489b-946a-9623c8837af4 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| a4345542-8edf-41a3-a3c1-b4b541c524c6 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 5227d93e-6714-4158-9a8f-cf2286dbcc12 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 6d9fc315-77f5-489a-8945-8d9650e977c1 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| a4a77ba4-415b-4eeb-ae87-d099ab8247cb | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| fada8075-4c82-4e88-884b-72e1b45964ab | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 7a62c345-3af2-460a-aa29-e54b34de0004 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (53 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-b23e1054a8b6292f",
"prefLabel": [
{
"@value": "Reaction Products Of 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate With 2,2'-oxy-diethanol And 2-epoxypropane",
"@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": "1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, mixed esters with diethylene glycol and propylene glycol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:77098-07-8",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=77098-07-8"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C15H20Br4O9"
],
"attested_by": {
"C15H20Br4O9": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160077"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CO)O.C(COCCO)O.C1(=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O)C(=O)O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"IMZKJXAYYSFTTK-UHFFFAOYSA-N"
],
"attested_by": {
"IMZKJXAYYSFTTK-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160077"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CO)O.C(COCCO)O.C1(=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O)C(=O)O"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CC(CO)O.C(COCCO)O.C1(=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O)C(=O)O"
],
"attested_by": {
"CC(CO)O.C(COCCO)O.C1(=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O)C(=O)O": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160077"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CO)O.C(COCCO)O.C1(=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O)C(=O)O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C8H2Br4O4.C4H10O3.C3H8O2/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;5-1-3-7-4-2-6;1-3(5)2-4/h(H,13,14)(H,15,16);5-6H,1-4H2;3-5H,2H2,1H3"
],
"attested_by": {
"InChI=1S/C8H2Br4O4.C4H10O3.C3H8O2/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11;5-1-3-7-4-2-6;1-3(5)2-4/h(H,13,14)(H,15,16);5-6H,1-4H2;3-5H,2H2,1H3": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChI",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160077"
],
"prov:wasDerivedFrom": "pubchem.props.InChI"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CO)O.C(COCCO)O.C1(=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O)C(=O)O"
]
}
]
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"2-(2-hydroxyethoxy)ethanol;propane-1,2-diol;3,4,5,6-tetrabromophthalic acid",
"2-(2-hydroxyethyloxy)ethanol;propane-1,2-diol;3,4,5,6-tetrakis(bromanyl)phthalic acid"
],
"attested_by": {
"2-(2-hydroxyethoxy)ethanol;propane-1,2-diol;3,4,5,6-tetrabromophthalic acid": [
"enrich_references.pubchem_semantic"
],
"2-(2-hydroxyethyloxy)ethanol;propane-1,2-diol;3,4,5,6-tetrakis(bromanyl)phthalic acid": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "IUPAC name",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160077"
],
"prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
663.932
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CO)O.C(COCCO)O.C1(=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O)C(=O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CO)O.C(COCCO)O.C1(=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O)C(=O)O"
]
}
],
"attested_by": {
"663.932": [
"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": [
659.784081
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CO)O.C(COCCO)O.C1(=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O)C(=O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(CO)O.C(COCCO)O.C1(=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)O)C(=O)O"
]
}
],
"attested_by": {
"659.784081": [
"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/100.120.756",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160077;CAS:77098-07-8"
],
"prov:wasDerivedFrom": "pubchem.identifiers[77098-07-8]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=77098-07-8",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"77098-07-8"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/160077",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:160077;CAS:77098-07-8"
],
"prov:wasDerivedFrom": "pubchem.by_cas[77098-07-8]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "29316c3b-7a3a-4b0e-9a07-06e106670cc1",
"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": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"77098-07-8"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=77098-07-8"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=77098-07-8"
}
],
"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": [
"616-436-5"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=616-436-5"
],
"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/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