Dilan
fo-2b2f5268d2d6b13e
Identity
- Type
- Chemical salt
- CAS
- 8027-00-7
- EC
- —
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
3- Benzene, 1,1′-(2-nitrobutylidene)bis[4-chloro-, mixt. with 1,1′-(2-nitropropylidene)bis[4-chlorobenzene]
- Benzene, 1,1′-(2-nitropropylidene)bis[4-chloro-, mixt. contg.
- Dilan (pesticide)
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | MMYDYCZGYQOGRJ-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C16H15Cl2NO2.C15H13Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12;1-10(18(19)20)15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h3-10,15-16H,2H2,1H3;2-10,15H,1H3 |
| IUPAC name chemrof:IUPAC_name | 1-chloranyl-4-[1-(4-chlorophenyl)-2-nitro-butyl]benzene;1-chloranyl-4-[1-(4-chlorophenyl)-2-nitro-propyl]benzene, 1-chloro-4-[1-(4-chlorophenyl)-2-nitro-butyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitro-propyl]benzene, 1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene |
| Molecular formula chemrof:molecular_formula | C31H28Cl4N2O4 |
| Molecular mass chemrof:molecular_mass | 634.387 |
| Monoisotopic mass chemrof:monoisotopic_mass | 632.080318 |
| SMILES string chemrof:smiles_string | CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=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=8027-00-7 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8946 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/24694 | enrich_references.pubchem_compound |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 455b3e1f-ffa2-4ca1-9f47-d9d2915289c0 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 64ffa8e8-499e-4dae-b3da-76a8ed4aee00 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 91966ede-a132-442d-bb3c-db50a93cf416 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 870ee403-2c14-4112-83e8-204780e72834 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| c4d4d218-9646-48cb-9e9e-45ca73f8e7e7 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| b6c421f5-f3c1-4b68-baa0-a755a053cc8b | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 047bd8ae-694f-4d15-b2f4-c4e344958678 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 8eeb2408-ec58-4743-a1e5-3ed7d087a006 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| f7beac40-32b8-499f-aa3d-38bab688738d | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 47620e6e-2a26-48ce-96d6-83094a8cbf8f | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 6d733978-7f66-435a-b1b2-0793cc84545c | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 3a4bfd34-0920-438a-a7ab-69b30e620da1 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 657f6c67-7249-49cd-b336-7eed9c6bb2a6 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-2b2f5268d2d6b13e",
"prefLabel": [
{
"@value": "Dilan",
"@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": "Benzene, 1,1′-(2-nitrobutylidene)bis[4-chloro-, mixt. with 1,1′-(2-nitropropylidene)bis[4-chlorobenzene]",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:8027-00-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=8027-00-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzene, 1,1′-(2-nitropropylidene)bis[4-chloro-, mixt. contg.",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:8027-00-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=8027-00-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Dilan (pesticide)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:8027-00-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=8027-00-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C31H28Cl4N2O4"
],
"attested_by": {
"C31H28Cl4N2O4": [
"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:24694"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"MMYDYCZGYQOGRJ-UHFFFAOYSA-N"
],
"attested_by": {
"MMYDYCZGYQOGRJ-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:24694"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
],
"attested_by": {
"CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:24694"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C16H15Cl2NO2.C15H13Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12;1-10(18(19)20)15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h3-10,15-16H,2H2,1H3;2-10,15H,1H3"
],
"attested_by": {
"InChI=1S/C16H15Cl2NO2.C15H13Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12;1-10(18(19)20)15(11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h3-10,15-16H,2H2,1H3;2-10,15H,1H3": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChI",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:24694"
],
"prov:wasDerivedFrom": "pubchem.props.InChI"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"1-chloranyl-4-[1-(4-chlorophenyl)-2-nitro-butyl]benzene;1-chloranyl-4-[1-(4-chlorophenyl)-2-nitro-propyl]benzene",
"1-chloro-4-[1-(4-chlorophenyl)-2-nitro-butyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitro-propyl]benzene",
"1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene"
],
"attested_by": {
"1-chloranyl-4-[1-(4-chlorophenyl)-2-nitro-butyl]benzene;1-chloranyl-4-[1-(4-chlorophenyl)-2-nitro-propyl]benzene": [
"enrich_references.pubchem_semantic"
],
"1-chloro-4-[1-(4-chlorophenyl)-2-nitro-butyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitro-propyl]benzene": [
"enrich_references.pubchem_semantic"
],
"1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene;1-chloro-4-[1-(4-chlorophenyl)-2-nitropropyl]benzene": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "IUPAC name",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:24694"
],
"prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
634.387
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
]
}
],
"attested_by": {
"634.387": [
"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": [
632.080318
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-].CC(C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl)[N+](=O)[O-]"
]
}
],
"attested_by": {
"632.080318": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=8027-00-7",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:24694;CAS:8027-00-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[8027-00-7]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8946",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:24694;CAS:8027-00-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[8027-00-7]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/24694",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:24694;CAS:8027-00-7"
],
"prov:wasDerivedFrom": "pubchem.by_cas[8027-00-7]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "047bd8ae-694f-4d15-b2f4-c4e344958678",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "multi_component_ionic",
"reason": "",
"types": [
"https://w3id.org/chemrof/ChemicalSalt"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "brightway-flows",
"prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"8027-00-7"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=8027-00-7"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=8027-00-7"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/ChemicalSalt"
]
}
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