Sodium 2-amino-4,6-dinitrophenolate
fo-c4f7d042d4e3c64e
Identity
- Type
- Chemical salt
- CAS
- 831-52-7
- EC
- 212-603-8
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 53 across every transformer
Structure
Alternative labels
6- Phenol, 2-amino-4,6-dinitro-, monosodium salt
- Phenol, 2-amino-4,6-dinitro-, sodium salt (1:1)
- Picramic acid, sodium deriv.
- Sodium 6-amino-2,4-dinitrophenolate
- Sodium picramate
- Sodium, (2-amino-4,6-dinitrophenoxy)-
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | OIJIRTIOAFLALM-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C6H5N3O5.Na/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;/h1-2,10H,7H2; |
| Molecular formula chemrof:molecular_formula | C6H5N3NaO5 |
| Molecular mass chemrof:molecular_mass | 222.112 |
| Monoisotopic mass chemrof:monoisotopic_mass | 222.01269 |
| SMILES string chemrof:smiles_string | C1=C(C=C(C(=C1N)O)[N+](=O)[O-])[N+](=O)[O-].[Na] |
Known URLs
2Where 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=831-52-7 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/45157719 | enrich_references.pubchem_compound |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| be190e13-2e9a-46e4-b7c9-beea05e86324 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| c8f9bbb7-0336-44a7-aa8d-8cb467820eee | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 8acb221a-6ad9-42ab-9c3b-e39349bca8ca | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| a7a063c3-8bfd-470f-901a-186ec1f1b04e | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 3f3c601f-d54a-44b7-bcb1-64f7793e2c03 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 98f91707-0cb4-45a7-9619-92271171ec71 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| f67f56ce-377a-4e5c-b695-5984449f7400 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| db1a6b4a-18e4-43d6-a6a1-20973d7a62b2 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| afedd726-be5e-458e-a337-347a441f8f47 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 53531f65-7da1-4c4e-a364-b6ce6f17946b | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| c0313d57-b509-4fdb-b415-4303fc820348 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 8fd36be8-1524-4540-a008-f7c6b1ce136a | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 6074e6ea-ab70-426e-ac4e-f933a0e2626c | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (53 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-c4f7d042d4e3c64e",
"prefLabel": [
{
"@value": "Sodium 2-amino-4,6-dinitrophenolate",
"@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": "Phenol, 2-amino-4,6-dinitro-, monosodium salt",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:831-52-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=831-52-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Phenol, 2-amino-4,6-dinitro-, sodium salt (1:1)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:831-52-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=831-52-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Picramic acid, sodium deriv.",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:831-52-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=831-52-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sodium 6-amino-2,4-dinitrophenolate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:831-52-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=831-52-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sodium picramate",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:831-52-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=831-52-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Sodium, (2-amino-4,6-dinitrophenoxy)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:831-52-7",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=831-52-7"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C6H5N3NaO5"
],
"attested_by": {
"C6H5N3NaO5": [
"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:45157719"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=C(C=C(C(=C1N)O)[N+](=O)[O-])[N+](=O)[O-].[Na]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"OIJIRTIOAFLALM-UHFFFAOYSA-N"
],
"attested_by": {
"OIJIRTIOAFLALM-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:45157719"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=C(C=C(C(=C1N)O)[N+](=O)[O-])[N+](=O)[O-].[Na]"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"C1=C(C=C(C(=C1N)O)[N+](=O)[O-])[N+](=O)[O-].[Na]"
],
"attested_by": {
"C1=C(C=C(C(=C1N)O)[N+](=O)[O-])[N+](=O)[O-].[Na]": [
"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:45157719"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=C(C=C(C(=C1N)O)[N+](=O)[O-])[N+](=O)[O-].[Na]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C6H5N3O5.Na/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;/h1-2,10H,7H2;"
],
"attested_by": {
"InChI=1S/C6H5N3O5.Na/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;/h1-2,10H,7H2;": [
"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:45157719"
],
"prov:wasDerivedFrom": "pubchem.props.InChI"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=C(C=C(C(=C1N)O)[N+](=O)[O-])[N+](=O)[O-].[Na]"
]
}
]
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
222.112
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=C(C=C(C(=C1N)O)[N+](=O)[O-])[N+](=O)[O-].[Na]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=C(C=C(C(=C1N)O)[N+](=O)[O-])[N+](=O)[O-].[Na]"
]
}
],
"attested_by": {
"222.112": [
"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": [
222.01269
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=C(C=C(C(=C1N)O)[N+](=O)[O-])[N+](=O)[O-].[Na]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=C(C=C(C(=C1N)O)[N+](=O)[O-])[N+](=O)[O-].[Na]"
]
}
],
"attested_by": {
"222.01269": [
"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=831-52-7",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:45157719;CAS:831-52-7"
],
"prov:wasDerivedFrom": "pubchem.identifiers[831-52-7]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/45157719",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:45157719;CAS:831-52-7"
],
"prov:wasDerivedFrom": "pubchem.by_cas[831-52-7]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "3f3c601f-d54a-44b7-bcb1-64f7793e2c03",
"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": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"831-52-7"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=831-52-7"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=831-52-7"
}
],
"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": [
"212-603-8"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=212-603-8"
],
"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/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