Bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate
fo-680b04ff3f5a4c3d
Identity
- Type
- Neutral molecule
- CAS
- 26040-51-7
- EC
- 247-426-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
10- 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, 1,2-bis(2-ethylhexyl) ester
- 1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, bis(2-ethylhexyl) ester
- BEHTBP
- Bis(2-ethyl-1-hexyl) tetrabromophthalate
- Bis(2-ethylhexyl) 2,3,4,5-Tetrabromophthalate
- Bis(2-ethylhexyl) tetrabromophthalate
- Di(2-ethylhexyl) tetrabromophthalate
- Phthalic acid, tetrabromo-, bis(2-ethylhexyl) ester
- Pyronil 45
- Uniplex FRP 45
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | UUEDINPOVKWVAZ-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C24H34Br4O4/c1-5-9-11-15(7-3)13-31-23(29)17-18(20(26)22(28)21(27)19(17)25)24(30)32-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3 |
| IUPAC name chemrof:IUPAC_name | Bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate |
| Molecular formula chemrof:molecular_formula | C24H34Br4O4 |
| Molecular mass chemrof:molecular_mass | 706.148 |
| Monoisotopic mass chemrof:monoisotopic_mass | 701.919058 |
| SMILES string chemrof:smiles_string | CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC |
Known URLs
9Where 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=26040-51-7 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.043.099 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID7027887 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3188536 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/413M0N3V1G | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J308.378K | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/117291 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q19931407 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Bis(2-ethylhexyl)tetrabromophthalate | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| d829d60d-9a62-4888-b26c-ee31edd3e553 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 7a9c4fbd-4635-4e9b-bc8a-d527a20c015c | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 2b2f144c-5e25-4c96-aed3-6938ec2216cf | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 250644f7-3519-4a5b-916a-6a08de5caadc | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 143268cb-fb77-4e09-bfb2-ec0aeda29929 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| dbe86ff3-aa74-4fe7-9501-20c26bee66b6 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 6da2c616-f3a0-4e04-b4be-cfd73c1dc2cf | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 89d317ea-ab0f-4ca0-964c-d5eef06b40d9 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| da57348c-c525-4c56-bcdb-3fb4afa9012d | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 01a8b94b-7367-43ad-bf85-f48232d7af99 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 6ff73af0-be63-4f14-ba5c-f7e4d1589568 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| df0ebc9d-9f82-45b2-9b2a-c6bd341fbb08 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 187a8bb5-74cc-48e5-b233-87d1f16b2dd2 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-680b04ff3f5a4c3d",
"prefLabel": [
{
"@value": "Bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate",
"@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-, 1,2-bis(2-ethylhexyl) ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:26040-51-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=26040-51-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,2-Benzenedicarboxylic acid, 3,4,5,6-tetrabromo-, bis(2-ethylhexyl) ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:26040-51-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=26040-51-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "BEHTBP",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:26040-51-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=26040-51-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Bis(2-ethyl-1-hexyl) tetrabromophthalate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:26040-51-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=26040-51-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Bis(2-ethylhexyl) 2,3,4,5-Tetrabromophthalate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:26040-51-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=26040-51-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Bis(2-ethylhexyl) tetrabromophthalate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:26040-51-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=26040-51-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Di(2-ethylhexyl) tetrabromophthalate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:26040-51-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=26040-51-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Phthalic acid, tetrabromo-, bis(2-ethylhexyl) ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:26040-51-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=26040-51-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Pyronil 45",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:26040-51-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=26040-51-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Uniplex FRP 45",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:26040-51-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=26040-51-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C24H34Br4O4"
],
"attested_by": {
"C24H34Br4O4": [
"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:117291"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"UUEDINPOVKWVAZ-UHFFFAOYSA-N"
],
"attested_by": {
"UUEDINPOVKWVAZ-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:117291"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC"
]
}
],
"attested_by": {
"CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C24H34Br4O4/c1-5-9-11-15(7-3)13-31-23(29)17-18(20(26)22(28)21(27)19(17)25)24(30)32-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC"
]
}
],
"attested_by": {
"InChI=1S/C24H34Br4O4/c1-5-9-11-15(7-3)13-31-23(29)17-18(20(26)22(28)21(27)19(17)25)24(30)32-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"Bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate"
]
},
"attested_by": {
"Bis(2-ethylhexyl) 3,4,5,6-tetrabromophthalate": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
706.148
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)COC(=O)C1=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)OCC(CC)CCCC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC"
]
}
],
"attested_by": {
"706.148": [
"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": [
701.919058
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)COC(=O)C1=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)OCC(CC)CCCC"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC"
]
}
],
"attested_by": {
"701.919058": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J308.378K",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117291;CAS:26040-51-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[26040-51-7]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.043.099",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117291;CAS:26040-51-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[26040-51-7]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=26040-51-7",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"26040-51-7"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID7027887",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117291;CAS:26040-51-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[26040-51-7]"
}
},
{
"@id": "https://en.wikipedia.org/wiki/Bis(2-ethylhexyl)tetrabromophthalate",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117291;CAS:26040-51-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[26040-51-7]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/413M0N3V1G",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117291;CAS:26040-51-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[26040-51-7]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/117291",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117291;CAS:26040-51-7"
],
"prov:wasDerivedFrom": "pubchem.by_cas[26040-51-7]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3188536",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117291;CAS:26040-51-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[26040-51-7]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q19931407",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:117291;CAS:26040-51-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[26040-51-7]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "01a8b94b-7367-43ad-bf85-f48232d7af99",
"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": [
"26040-51-7"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=26040-51-7"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=26040-51-7"
}
],
"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": [
"247-426-5"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=247-426-5"
],
"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"
]
}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