Pentacarbonyliron
fo-92ef897dc674a2ba
Identity
- Type
- Neutral molecule
- CAS
- 13463-40-6
- EC
- 236-670-8
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
7- [Fe(CO)5]
- Iron carbonyl (Fe(CO)5)
- Iron carbonyl (Fe(CO)5), (TB-5-11)-
- iron pentacarbonyl
- Iron pentacarbonyl (Fe(CO)5)
- Pentacarbonyl iron
- pentacarbonyliron(0)
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | FYOFOKCECDGJBF-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/5CO.Fe/c5*1-2; |
| IUPAC name chemrof:IUPAC_name | Pentacarbonyliron |
| Molecular formula chemrof:molecular_formula | C5FeO5 |
| Molecular mass chemrof:molecular_mass | 195.895 |
| Monoisotopic mass chemrof:monoisotopic_mass | 195.90951, 195.909511 |
| SMILES string chemrof:smiles_string | O=[C]=[Fe](=[C]=O)(=[C]=O)(=[C]=O)=[C]=O |
Known URLs
8Where 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=13463-40-6 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30251 | enrich_references.chebi_id_link |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=158658 | enrich_references.pubchem_identifier_url |
| gmelin | gmelin:3567 | enrich_references.chebi_xrefs |
| gmelin | gmelin:3568 | enrich_references.chebi_xrefs |
| molbase | molbase:49 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/518773 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q412278 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| ba82ad44-672e-4dcd-b4d2-ca070fb7723f | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| d4bf66f9-0a0c-474b-a7a8-dc8bd68d80dc | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 7b73017f-d6fb-4456-be2c-44f4dd311078 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 85e9691c-a254-4e84-aa51-71d53dd09461 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 999248ae-1f43-4e06-91e5-85f93cbe2eca | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 31063cd5-a1be-447f-85e6-41e6607531e5 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| cec34195-728a-4f87-8ace-8096a7c343f2 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| d0ac513b-0022-4e63-ac8d-ba53a3765c7b | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 8e55588d-a3d3-4e01-8d76-fb360a4d55b4 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 1a2948f3-780e-4ff7-8c92-65aefcc26f6f | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 0ca8dce1-29a1-44e2-a360-f13105862a7e | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 79c6a1f6-ffd6-4411-86b7-05a134791c1c | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 3631d398-39a0-4db2-9dff-592cb1d07859 | 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-92ef897dc674a2ba",
"prefLabel": [
{
"@value": "Pentacarbonyliron",
"@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": "[Fe(CO)5]",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_30251"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Iron carbonyl (Fe(CO)5)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:13463-40-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13463-40-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Iron carbonyl (Fe(CO)5), (TB-5-11)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:13463-40-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13463-40-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "iron pentacarbonyl",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_30251"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Iron pentacarbonyl (Fe(CO)5)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:13463-40-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13463-40-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Pentacarbonyl iron",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:13463-40-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=13463-40-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "pentacarbonyliron(0)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_30251"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C5FeO5"
],
"attested_by": {
"C5FeO5": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_30251"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:518773"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=[C]=[Fe](=[C]=O)(=[C]=O)(=[C]=O)=[C]=O"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"O=[C]=[Fe](=[C]=O)(=[C]=O)(=[C]=O)=[C]=O"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Pentacarbonyliron"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=[C]=[Fe](=[C]=O)(=[C]=O)(=[C]=O)=[C]=O"
]
}
],
"attested_by": {
"O=[C]=[Fe](=[C]=O)(=[C]=O)(=[C]=O)=[C]=O": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/5CO.Fe/c5*1-2;"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Pentacarbonyliron"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=[C]=[Fe](=[C]=O)(=[C]=O)(=[C]=O)=[C]=O"
]
}
],
"attested_by": {
"InChI=1S/5CO.Fe/c5*1-2;": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"FYOFOKCECDGJBF-UHFFFAOYSA-N"
],
"attested_by": {
"FYOFOKCECDGJBF-UHFFFAOYSA-N": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_30251"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:518773"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=[C]=[Fe](=[C]=O)(=[C]=O)(=[C]=O)=[C]=O"
]
}
]
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"@value": [
195.895
],
"attested_by": {
"195.895": [
"enrich_references.chebi_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_30251"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.mass"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=[C]=[Fe](=[C]=O)(=[C]=O)(=[C]=O)=[C]=O"
]
}
]
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"@value": [
195.90951,
195.909511
],
"attested_by": {
"195.90951": [
"enrich_references.chebi_semantic"
],
"195.909511": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"rdfs:label": "Monoisotopic mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_30251"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=[C]=[Fe](=[C]=O)(=[C]=O)(=[C]=O)=[C]=O"
]
}
]
},
"https://w3id.org/chemrof/elemental_charge": {
"@id": "https://w3id.org/chemrof/elemental_charge",
"@value": [
0
],
"attested_by": {
"0": [
"enrich_references.chebi_semantic"
]
},
"rdfs:label": "Elemental charge",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_30251"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.charge"
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"Pentacarbonyliron"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Pentacarbonyliron"
]
},
"attested_by": {
"Pentacarbonyliron": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "gmelin:3567",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_30251"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "gmelin:3568",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_30251"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=13463-40-6",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_30251"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=158658",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:518773;CAS:13463-40-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13463-40-6]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/518773",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:518773;CAS:13463-40-6"
],
"prov:wasDerivedFrom": "pubchem.by_cas[13463-40-6]"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:30251",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_id_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_30251"
],
"prov:wasDerivedFrom": "chebi.id"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q412278",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:518773;CAS:13463-40-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[13463-40-6]"
}
},
{
"@id": "molbase:49",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_30251"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0ca8dce1-29a1-44e2-a360-f13105862a7e",
"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": [
"13463-40-6"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=13463-40-6"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=13463-40-6"
}
],
"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": [
"236-670-8"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=236-670-8"
],
"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/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