6-chloropicolinic Acid
fo-665f25195e355edf
Identity
- Type
- Neutral molecule
- CAS
- 4684-94-0
- EC
- 628-517-2
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
5- 2-Chloropyridine-6-carboxylic acid
- 2-Pyridinecarboxylic acid, 6-chloro-
- 6-Chloro-2-pyridinecarboxylic acid
- 6-Chloro-3-picolinic acid
- Picolinic acid, 6-chloro-
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | ZLKMOIHCHCMSFW-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C6H4ClNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10) |
| IUPAC name chemrof:IUPAC_name | 6-chloropicolinic Acid |
| Molecular formula chemrof:molecular_formula | C6H4ClNO2 |
| Molecular mass chemrof:molecular_mass | 157.556 |
| Monoisotopic mass chemrof:monoisotopic_mass | 156.993056 |
| SMILES string chemrof:smiles_string | O=C(O)c1cccc(Cl)n1 |
Known URLs
12Where 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=4684-94-0 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.156.782 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID7040289 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=51587 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1404320 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5WSZ6GQ419 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0247050 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J53.850G | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=143678 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/20812 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27262971 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Dictionary_of_chemical_formulas | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| d30387cc-7ce9-45d6-8606-180a4845cf84 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 3db1e247-dcf8-4c06-9e40-4a92ed66b290 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 4b332794-8f24-4be7-9591-b819a524d3e2 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| d026fb7f-9dfc-4681-9ab9-76832e6dac53 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 8166b629-4697-41cd-8cb9-028e0167c5de | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 91493a06-3ee5-43b3-a8e7-8b438b7454ee | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 23aab41e-f01b-401a-a442-6bb738e3cbca | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 4a4d71b1-b0fa-419b-888b-a299a7c55758 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| a2baaf4a-c7f9-4708-b1d2-cf87dd4dd297 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| cb9c38f0-8f41-4aeb-8adb-2c76934be69f | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 1752729e-9b22-47de-a969-d49ae7a2e695 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| f96bcb0d-bc42-44b5-a9cf-9867de9ee63d | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 90fc6bca-430e-4881-aa59-35c58a3a305b | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-665f25195e355edf",
"prefLabel": [
{
"@value": "6-chloropicolinic Acid",
"@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": "2-Chloropyridine-6-carboxylic acid",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:4684-94-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=4684-94-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Pyridinecarboxylic acid, 6-chloro-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:4684-94-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=4684-94-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "6-Chloro-2-pyridinecarboxylic acid",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:4684-94-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=4684-94-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "6-Chloro-3-picolinic acid",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:4684-94-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=4684-94-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Picolinic acid, 6-chloro-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:4684-94-0",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=4684-94-0"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C6H4ClNO2"
],
"attested_by": {
"C6H4ClNO2": [
"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:20812"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"O=C(O)c1cccc(Cl)n1"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"ZLKMOIHCHCMSFW-UHFFFAOYSA-N"
],
"attested_by": {
"ZLKMOIHCHCMSFW-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:20812"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"O=C(O)c1cccc(Cl)n1"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"O=C(O)c1cccc(Cl)n1"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"6-chloropicolinic Acid"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"O=C(O)c1cccc(Cl)n1"
]
}
],
"attested_by": {
"O=C(O)c1cccc(Cl)n1": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C6H4ClNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10)"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"6-chloropicolinic Acid"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"O=C(O)c1cccc(Cl)n1"
]
}
],
"attested_by": {
"InChI=1S/C6H4ClNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10)": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"6-chloropicolinic Acid"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"6-chloropicolinic Acid"
]
},
"attested_by": {
"6-chloropicolinic Acid": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
157.556
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C1=CC(=NC(=C1)Cl)C(=O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"O=C(O)c1cccc(Cl)n1"
]
}
],
"attested_by": {
"157.556": [
"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": [
156.993056
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"C1=CC(=NC(=C1)Cl)C(=O)O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"O=C(O)c1cccc(Cl)n1"
]
}
],
"attested_by": {
"156.993056": [
"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=J53.850G",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:20812;CAS:4684-94-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4684-94-0]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.156.782",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:20812;CAS:4684-94-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4684-94-0]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=4684-94-0",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:20812;CAS:4684-94-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4684-94-0]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID7040289",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:20812;CAS:4684-94-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4684-94-0]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=51587",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:20812;CAS:4684-94-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4684-94-0]"
}
},
{
"@id": "https://en.wikipedia.org/wiki/Dictionary_of_chemical_formulas",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:20812;CAS:4684-94-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4684-94-0]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5WSZ6GQ419",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:20812;CAS:4684-94-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4684-94-0]"
}
},
{
"@id": "https://hmdb.ca/metabolites/HMDB0247050",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:20812;CAS:4684-94-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4684-94-0]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/20812",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:20812;CAS:4684-94-0"
],
"prov:wasDerivedFrom": "pubchem.by_cas[4684-94-0]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1404320",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:20812;CAS:4684-94-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4684-94-0]"
}
},
{
"@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=143678",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:20812;CAS:4684-94-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4684-94-0]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27262971",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:20812;CAS:4684-94-0"
],
"prov:wasDerivedFrom": "pubchem.identifiers[4684-94-0]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "1752729e-9b22-47de-a969-d49ae7a2e695",
"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": "brightway-flows",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"4684-94-0"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=4684-94-0"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=4684-94-0"
}
],
"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": [
"628-517-2"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=628-517-2"
],
"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/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