2,4-dichlorophenoxyacetic Acid, Isooctyl Ester
fo-be3a11ddbcb50f13
Identity
- Type
- Neutral molecule
- CAS
- 25168-26-7
- EC
- 246-704-3
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
11- 2,4-D Isoctyl
- 2,4-D isooctyl ester
- 2,4-Dichlorophenoxyacetic acid isooctyl ester
- Acetic acid, (2,4-dichlorophenoxy)-, isooctyl ester
- Acetic acid, 2-(2,4-dichlorophenoxy)-, isooctyl ester
- Agro-D-Ester
- Agroxone 5
- Esteron
- Isooctyl 2,4-dichlorophenoxyacetate
- Isooctyl alcohol, (2,4-dichlorophenoxy)acetate
- Silvapron D
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | BBPLSOGERZQYQC-UHFFFAOYSA-N, XIFMCLXOAWQDDX-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C16H22Cl2O3/c1-12(2)6-4-3-5-9-20-16(19)11-21-15-8-7-13(17)10-14(15)18/h7-8,10,12H,3-6,9,11H2,1-2H3 |
| IUPAC name chemrof:IUPAC_name | 2,4-dichlorophenoxyacetic Acid, Isooctyl Ester |
| Molecular formula chemrof:molecular_formula | C16H22Cl2O3 |
| SMILES string chemrof:smiles_string | CC(C)CCCCCOC(=O)COc1ccc(Cl)cc1Cl |
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=25168-26-7 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.042.444 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/M7GLT14C7B | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J33.455C | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/176514736 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/24678 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27283594 | enrich_references.pubchem_identifier_url |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3e4cdb5e-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-aca3-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 3c258f50-ded0-482d-afb4-241a0902d598 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-aca2-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-aca4-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-aca1-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-ac9f-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-a6d8-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-aca0-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-aca6-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-a6d9-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-aca5-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 6fcbcbf7aa618ab51bbe9059653f16cbdf154986 | Environmental → Water → Unconfined aquifer | stepwise algorithm addition | kg | 0 |
| fe0acd60-3ddc-11dd-aca7-0050c2490048 | 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-be3a11ddbcb50f13",
"prefLabel": [
{
"@value": "2,4-dichlorophenoxyacetic Acid, Isooctyl Ester",
"@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": "2,4-D Isoctyl",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25168-26-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=25168-26-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,4-D isooctyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25168-26-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=25168-26-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,4-Dichlorophenoxyacetic acid isooctyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25168-26-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=25168-26-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Acetic acid, (2,4-dichlorophenoxy)-, isooctyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25168-26-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=25168-26-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Acetic acid, 2-(2,4-dichlorophenoxy)-, isooctyl ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25168-26-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=25168-26-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Agro-D-Ester",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25168-26-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=25168-26-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Agroxone 5",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25168-26-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=25168-26-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Esteron",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25168-26-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=25168-26-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isooctyl 2,4-dichlorophenoxyacetate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25168-26-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=25168-26-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isooctyl alcohol, (2,4-dichlorophenoxy)acetate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25168-26-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=25168-26-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Silvapron D",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:25168-26-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=25168-26-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C16H22Cl2O3"
],
"attested_by": {
"C16H22Cl2O3": [
"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:24678",
"CID:176514736"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CCCCCOC(=O)COc1ccc(Cl)cc1Cl"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"BBPLSOGERZQYQC-UHFFFAOYSA-N",
"XIFMCLXOAWQDDX-UHFFFAOYSA-N"
],
"attested_by": {
"BBPLSOGERZQYQC-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
],
"XIFMCLXOAWQDDX-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:24678",
"CID:176514736"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CCCCCOC(=O)COc1ccc(Cl)cc1Cl"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CC(C)CCCCCOC(=O)COc1ccc(Cl)cc1Cl"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,4-dichlorophenoxyacetic Acid, Isooctyl Ester"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CCCCCOC(=O)COc1ccc(Cl)cc1Cl"
]
}
],
"attested_by": {
"CC(C)CCCCCOC(=O)COc1ccc(Cl)cc1Cl": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C16H22Cl2O3/c1-12(2)6-4-3-5-9-20-16(19)11-21-15-8-7-13(17)10-14(15)18/h7-8,10,12H,3-6,9,11H2,1-2H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,4-dichlorophenoxyacetic Acid, Isooctyl Ester"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC(C)CCCCCOC(=O)COc1ccc(Cl)cc1Cl"
]
}
],
"attested_by": {
"InChI=1S/C16H22Cl2O3/c1-12(2)6-4-3-5-9-20-16(19)11-21-15-8-7-13(17)10-14(15)18/h7-8,10,12H,3-6,9,11H2,1-2H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2,4-dichlorophenoxyacetic Acid, Isooctyl Ester"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,4-dichlorophenoxyacetic Acid, Isooctyl Ester"
]
},
"attested_by": {
"2,4-dichlorophenoxyacetic Acid, Isooctyl Ester": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J33.455C",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:24678;CAS:25168-26-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[25168-26-7]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.042.444",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:24678;CAS:25168-26-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[25168-26-7]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=25168-26-7",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"25168-26-7"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/M7GLT14C7B",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:24678;CAS:25168-26-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[25168-26-7]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/176514736",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:176514736;CAS:25168-26-7"
],
"prov:wasDerivedFrom": "pubchem.by_cas[25168-26-7]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/24678",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:24678;CAS:25168-26-7"
],
"prov:wasDerivedFrom": "pubchem.by_cas[25168-26-7]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27283594",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:24678;CAS:25168-26-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[25168-26-7]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "3c258f50-ded0-482d-afb4-241a0902d598",
"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": [
"25168-26-7"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=25168-26-7"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=25168-26-7"
}
],
"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": [
"246-704-3"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=246-704-3"
],
"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