← Back to consensus flow objects
1-nitrobutane
Provenance
| Field | Value |
|---|---|
| Resolver | hybrid_name_cas_v1 |
| Seed Source | EF 3.1 |
| Seed Flow | 04e1280d-10f9-4601-90d7-3c5d5582ae77 |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
NALZTFARIYUCBY-UHFFFAOYSA-N
|
| InChI |
InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3
|
| IUPAC name |
1-nitrobutane
|
| Molecular formula |
C4H9NO2
|
| Molecular mass |
103.121
|
| Monoisotopic mass |
103.063329
|
| SMILES |
CCCC[N+](=O)[O-]
|
References
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.695K
- https://chem.echa.europa.eu/100.009.983
- https://commonchemistry.cas.org/detail?cas_rn=52006-62-9
- https://commonchemistry.cas.org/detail?cas_rn=627-05-4
- https://comptox.epa.gov/dashboard/DTXSID8020967
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3648
- https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7R02589S2G
- https://pubchem.ncbi.nlm.nih.gov/compound/12302
- https://pubchem.ncbi.nlm.nih.gov/erg/#1993
- https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:138425
- https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1448549
- https://www.wikidata.org/wiki/Q27268734
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
f102e1c2… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 0 | 2 |
3f96bb4e… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
83f761e8… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 0 | 2 |
0f535432… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 0 | 2 |
5ae0eaea… |
EF 3.1 | kg | Environmental → Air → Unknown | 0 | 2 |
ad0f863e… |
EF 3.1 | kg | Environmental → Air → Unknown | 0 | 2 |
0ccd998e… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 0 | 2 |
8a18e08f… |
EF 3.1 | kg | Environmental → Ground → Unknown | 0 | 2 |
c27462de… |
EF 3.1 | kg | Environmental → Water → Ocean | 0 | 2 |
f135940a… |
EF 3.1 | kg | Environmental → Water → Surface water | 0 | 2 |
04e1280d… |
EF 3.1 | kg | Environmental → Water → Unknown | 0 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
04e1280d… |
altLabel |
— |
[{"@value":"Butane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 3648","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; cas=627-05-4; added Common Chemistry CAS names as altLabel: Butane, 1-nitro-, NSC 3648; object_uuid=fo-daf7a83304046094 |
04e1280d… |
cas_match_labels |
— |
{"627-05-4":"exactMatch"} |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'627-05-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-daf7a83304046094: {'627-05-4': 'exactMatch'} |
0ccd998e… |
altLabel |
— |
[{"@value":"Butane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 3648","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; cas=627-05-4; added Common Chemistry CAS names as altLabel: Butane, 1-nitro-, NSC 3648; object_uuid=fo-daf7a83304046094 |
0ccd998e… |
cas_match_labels |
— |
{"627-05-4":"exactMatch"} |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'627-05-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-daf7a83304046094: {'627-05-4': 'exactMatch'} |
0f535432… |
altLabel |
— |
[{"@value":"Butane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 3648","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; cas=627-05-4; added Common Chemistry CAS names as altLabel: Butane, 1-nitro-, NSC 3648; object_uuid=fo-daf7a83304046094 |
0f535432… |
cas_match_labels |
— |
{"627-05-4":"exactMatch"} |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'627-05-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-daf7a83304046094: {'627-05-4': 'exactMatch'} |
178c6749… |
altLabel |
— |
[{"@value":"Butane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 3648","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; cas=627-05-4; added Common Chemistry CAS names as altLabel: Butane, 1-nitro-, NSC 3648; object_uuid=fo-daf7a83304046094 |
178c6749… |
cas_match_labels |
— |
{"627-05-4":"exactMatch"} |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'627-05-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-daf7a83304046094: {'627-05-4': 'exactMatch'} |
3f96bb4e… |
altLabel |
— |
[{"@value":"Butane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 3648","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; cas=627-05-4; added Common Chemistry CAS names as altLabel: Butane, 1-nitro-, NSC 3648; object_uuid=fo-daf7a83304046094 |
3f96bb4e… |
cas_match_labels |
— |
{"627-05-4":"exactMatch"} |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'627-05-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-daf7a83304046094: {'627-05-4': 'exactMatch'} |
5ae0eaea… |
altLabel |
— |
[{"@value":"Butane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 3648","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; cas=627-05-4; added Common Chemistry CAS names as altLabel: Butane, 1-nitro-, NSC 3648; object_uuid=fo-daf7a83304046094 |
5ae0eaea… |
cas_match_labels |
— |
{"627-05-4":"exactMatch"} |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'627-05-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-daf7a83304046094: {'627-05-4': 'exactMatch'} |
83f761e8… |
altLabel |
— |
[{"@value":"Butane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 3648","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; cas=627-05-4; added Common Chemistry CAS names as altLabel: Butane, 1-nitro-, NSC 3648; object_uuid=fo-daf7a83304046094 |
83f761e8… |
cas_match_labels |
— |
{"627-05-4":"exactMatch"} |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'627-05-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-daf7a83304046094: {'627-05-4': 'exactMatch'} |
8a18e08f… |
altLabel |
— |
[{"@value":"Butane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 3648","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; cas=627-05-4; added Common Chemistry CAS names as altLabel: Butane, 1-nitro-, NSC 3648; object_uuid=fo-daf7a83304046094 |
8a18e08f… |
cas_match_labels |
— |
{"627-05-4":"exactMatch"} |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'627-05-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-daf7a83304046094: {'627-05-4': 'exactMatch'} |
ad0f863e… |
altLabel |
— |
[{"@value":"Butane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 3648","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; cas=627-05-4; added Common Chemistry CAS names as altLabel: Butane, 1-nitro-, NSC 3648; object_uuid=fo-daf7a83304046094 |
ad0f863e… |
cas_match_labels |
— |
{"627-05-4":"exactMatch"} |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'627-05-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-daf7a83304046094: {'627-05-4': 'exactMatch'} |
c27462de… |
altLabel |
— |
[{"@value":"Butane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 3648","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; cas=627-05-4; added Common Chemistry CAS names as altLabel: Butane, 1-nitro-, NSC 3648; object_uuid=fo-daf7a83304046094 |
c27462de… |
cas_match_labels |
— |
{"627-05-4":"exactMatch"} |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'627-05-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-daf7a83304046094: {'627-05-4': 'exactMatch'} |
f102e1c2… |
altLabel |
— |
[{"@value":"Butane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 3648","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; cas=627-05-4; added Common Chemistry CAS names as altLabel: Butane, 1-nitro-, NSC 3648; object_uuid=fo-daf7a83304046094 |
f102e1c2… |
cas_match_labels |
— |
{"627-05-4":"exactMatch"} |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'627-05-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-daf7a83304046094: {'627-05-4': 'exactMatch'} |
f135940a… |
altLabel |
— |
[{"@value":"Butane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 3648","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; cas=627-05-4; added Common Chemistry CAS names as altLabel: Butane, 1-nitro-, NSC 3648; object_uuid=fo-daf7a83304046094 |
f135940a… |
cas_match_labels |
— |
{"627-05-4":"exactMatch"} |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'627-05-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-daf7a83304046094: {'627-05-4': 'exactMatch'} |
f3c0639c… |
altLabel |
— |
[{"@value":"Butane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 3648","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:627-05-4","https://commonchemistry.cas.org/detail?cas_rn=627-05-4"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; cas=627-05-4; added Common Chemistry CAS names as altLabel: Butane, 1-nitro-, NSC 3648; object_uuid=fo-daf7a83304046094 |
f3c0639c… |
cas_match_labels |
— |
{"627-05-4":"exactMatch"} |
group_key=1-nitrobutane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'627-05-4': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-daf7a83304046094: {'627-05-4': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-daf7a83304046094",
"prefLabel": [
{
"@value": "1-nitrobutane",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "prefLabel"
}
}
],
"altLabel": [
{
"@value": "Butane, 1-nitro-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "altLabel"
}
},
{
"@value": "NSC 3648",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "altLabel"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C4H9NO2"
],
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:12302"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC[N+](=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"NALZTFARIYUCBY-UHFFFAOYSA-N"
],
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC[N+](=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CCCC[N+](=O)[O-]"
],
"rdfs:label": "SMILES",
"provenance": [
{
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],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC[N+](=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C4H9NO2/c1-2-3-4-5(6)7/h2-4H2,1H3"
],
"rdfs:label": "InChI",
"provenance": [
{
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"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.props.InChI"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC[N+](=O)[O-]"
]
}
]
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"1-nitrobutane"
],
"rdfs:label": "IUPAC name",
"provenance": {
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],
"prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
"103.121"
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCC[N+](=O)[O-]"
]
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