← Back to consensus flow objects
1-nitropropane
| Flow Object ID | fo-43c687dc37ac7b8e | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Type | Consensus | |||||||||
| prefLabel |
|
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| Alt Labels |
|
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| CAS Numbers | 108-03-2 | |||||||||
| EC Numbers | 203-544-9 | |||||||||
| Changes Applied | 26 |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
JSZOAYXJRCEYSX-UHFFFAOYSA-N, NUQKLBWHNGSIIU-UHFFFAOYSA-N
|
| InChI |
InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3, InChI=1S/C9H8BrF3O/c10-7-3-1-6(2-4-7)5-8(14)9(11,12)13/h1-4,8,14H,5H2
|
| IUPAC name |
1-nitropropane, 3-(4-bromophenyl)-1,1,1-trifluoro-2-propanol, 3-(4-bromophenyl)-1,1,1-trifluoro-propan-2-ol, 3-(4-bromophenyl)-1,1,1-trifluoropropan-2-ol, 3-(4-bromophenyl)-1,1,1-tris(fluoranyl)propan-2-ol
|
| Molecular formula |
C3H7NO2, C9H8BrF3O
|
| SMILES |
C1=CC(=CC=C1CC(C(F)(F)F)O)Br, CCC[N+](=O)[O-]
|
References
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.413I
- https://chem.echa.europa.eu/100.003.223
- https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1050
- https://commonchemistry.cas.org/detail?cas_rn=108-03-2
- https://commonchemistry.cas.org/detail?cas_rn=25322-01-4
- https://comptox.epa.gov/dashboard/DTXSID00648865
- https://comptox.epa.gov/dashboard/DTXSID1020980
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6363
- https://en.wikipedia.org/wiki/1-Nitropropane
- https://gsrs.ncats.nih.gov/ginas/app/beta/substances/39W305OW99
- https://hmdb.ca/metabolites/HMDB0243966
- https://pubchem.ncbi.nlm.nih.gov/compound/25146473
- https://pubchem.ncbi.nlm.nih.gov/compound/7903
- https://pubchem.ncbi.nlm.nih.gov/erg/#2608
- https://www.cdc.gov/niosh-rtecs/TZ4D7038.html
- https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:76261
- https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1449933
- https://www.wikidata.org/wiki/Q2567814
- https://www.wikidata.org/wiki/Q82561602
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
c3b57753… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 4 | 2 |
7cf4a0e7… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
8fd21d60… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 4 | 2 |
d9c598ec… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 4 | 2 |
728fea5e… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
d088ed04… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
73dd80be… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 4 | 2 |
042c1c19… |
EF 3.1 | kg | Environmental → Ground → Unknown | 4 | 2 |
d045b7ea… |
EF 3.1 | kg | Environmental → Water → Ocean | 4 | 2 |
65645263… |
EF 3.1 | kg | Environmental → Water → Surface water | 4 | 2 |
03fde4f6… |
EF 3.1 | kg | Environmental → Water → Unknown | 4 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
03fde4f6… |
altLabel |
— |
[{"@value":"NSC 6363","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Propane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; cas=108-03-2; added Common Chemistry CAS names as altLabel: NSC 6363, Propane, 1-nitro-; object_uuid=fo-43c687dc37ac7b8e |
03fde4f6… |
cas_match_labels |
— |
{"108-03-2":"exactMatch"} |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'108-03-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-43c687dc37ac7b8e: {'108-03-2': 'exactMatch'} |
042c1c19… |
altLabel |
— |
[{"@value":"NSC 6363","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Propane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; cas=108-03-2; added Common Chemistry CAS names as altLabel: NSC 6363, Propane, 1-nitro-; object_uuid=fo-43c687dc37ac7b8e |
042c1c19… |
cas_match_labels |
— |
{"108-03-2":"exactMatch"} |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'108-03-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-43c687dc37ac7b8e: {'108-03-2': 'exactMatch'} |
4b4237bf… |
altLabel |
— |
[{"@value":"NSC 6363","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Propane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; cas=108-03-2; added Common Chemistry CAS names as altLabel: NSC 6363, Propane, 1-nitro-; object_uuid=fo-43c687dc37ac7b8e |
4b4237bf… |
cas_match_labels |
— |
{"108-03-2":"exactMatch"} |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'108-03-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-43c687dc37ac7b8e: {'108-03-2': 'exactMatch'} |
51677aeb… |
altLabel |
— |
[{"@value":"NSC 6363","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Propane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; cas=108-03-2; added Common Chemistry CAS names as altLabel: NSC 6363, Propane, 1-nitro-; object_uuid=fo-43c687dc37ac7b8e |
51677aeb… |
cas_match_labels |
— |
{"108-03-2":"exactMatch"} |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'108-03-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-43c687dc37ac7b8e: {'108-03-2': 'exactMatch'} |
65645263… |
altLabel |
— |
[{"@value":"NSC 6363","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Propane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; cas=108-03-2; added Common Chemistry CAS names as altLabel: NSC 6363, Propane, 1-nitro-; object_uuid=fo-43c687dc37ac7b8e |
65645263… |
cas_match_labels |
— |
{"108-03-2":"exactMatch"} |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'108-03-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-43c687dc37ac7b8e: {'108-03-2': 'exactMatch'} |
728fea5e… |
altLabel |
— |
[{"@value":"NSC 6363","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Propane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; cas=108-03-2; added Common Chemistry CAS names as altLabel: NSC 6363, Propane, 1-nitro-; object_uuid=fo-43c687dc37ac7b8e |
728fea5e… |
cas_match_labels |
— |
{"108-03-2":"exactMatch"} |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'108-03-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-43c687dc37ac7b8e: {'108-03-2': 'exactMatch'} |
73dd80be… |
altLabel |
— |
[{"@value":"NSC 6363","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Propane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; cas=108-03-2; added Common Chemistry CAS names as altLabel: NSC 6363, Propane, 1-nitro-; object_uuid=fo-43c687dc37ac7b8e |
73dd80be… |
cas_match_labels |
— |
{"108-03-2":"exactMatch"} |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'108-03-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-43c687dc37ac7b8e: {'108-03-2': 'exactMatch'} |
7cf4a0e7… |
altLabel |
— |
[{"@value":"NSC 6363","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Propane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; cas=108-03-2; added Common Chemistry CAS names as altLabel: NSC 6363, Propane, 1-nitro-; object_uuid=fo-43c687dc37ac7b8e |
7cf4a0e7… |
cas_match_labels |
— |
{"108-03-2":"exactMatch"} |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'108-03-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-43c687dc37ac7b8e: {'108-03-2': 'exactMatch'} |
8fd21d60… |
altLabel |
— |
[{"@value":"NSC 6363","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Propane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; cas=108-03-2; added Common Chemistry CAS names as altLabel: NSC 6363, Propane, 1-nitro-; object_uuid=fo-43c687dc37ac7b8e |
8fd21d60… |
cas_match_labels |
— |
{"108-03-2":"exactMatch"} |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'108-03-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-43c687dc37ac7b8e: {'108-03-2': 'exactMatch'} |
c3b57753… |
altLabel |
— |
[{"@value":"NSC 6363","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Propane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; cas=108-03-2; added Common Chemistry CAS names as altLabel: NSC 6363, Propane, 1-nitro-; object_uuid=fo-43c687dc37ac7b8e |
c3b57753… |
cas_match_labels |
— |
{"108-03-2":"exactMatch"} |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'108-03-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-43c687dc37ac7b8e: {'108-03-2': 'exactMatch'} |
d045b7ea… |
altLabel |
— |
[{"@value":"NSC 6363","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Propane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; cas=108-03-2; added Common Chemistry CAS names as altLabel: NSC 6363, Propane, 1-nitro-; object_uuid=fo-43c687dc37ac7b8e |
d045b7ea… |
cas_match_labels |
— |
{"108-03-2":"exactMatch"} |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'108-03-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-43c687dc37ac7b8e: {'108-03-2': 'exactMatch'} |
d088ed04… |
altLabel |
— |
[{"@value":"NSC 6363","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Propane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; cas=108-03-2; added Common Chemistry CAS names as altLabel: NSC 6363, Propane, 1-nitro-; object_uuid=fo-43c687dc37ac7b8e |
d088ed04… |
cas_match_labels |
— |
{"108-03-2":"exactMatch"} |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'108-03-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-43c687dc37ac7b8e: {'108-03-2': 'exactMatch'} |
d9c598ec… |
altLabel |
— |
[{"@value":"NSC 6363","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Propane, 1-nitro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:108-03-2","https://commonchemistry.cas.org/detail?cas_rn=108-03-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; cas=108-03-2; added Common Chemistry CAS names as altLabel: NSC 6363, Propane, 1-nitro-; object_uuid=fo-43c687dc37ac7b8e |
d9c598ec… |
cas_match_labels |
— |
{"108-03-2":"exactMatch"} |
group_key=1-nitropropane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'108-03-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-43c687dc37ac7b8e: {'108-03-2': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-43c687dc37ac7b8e",
"prefLabel": [
{
"@value": "1-nitropropane",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "prefLabel"
}
}
],
"altLabel": [
{
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"@language": "en",
"@lang": "en",
"provenance": {
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],
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}
},
{
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"prov:hadPrimarySource": [
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],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C3H7NO2",
"C9H8BrF3O"
],
"rdfs:label": "Molecular formula",
"provenance": {
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"prov:hadPrimarySource": [
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}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"JSZOAYXJRCEYSX-UHFFFAOYSA-N",
"NUQKLBWHNGSIIU-UHFFFAOYSA-N"
],
"rdfs:label": "InChIKey",
"provenance": {
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"prov:wasDerivedFrom": "pubchem.props.InChIKey"
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},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"C1=CC(=CC=C1CC(C(F)(F)F)O)Br",
"CCC[N+](=O)[O-]"
],
"rdfs:label": "SMILES",
"provenance": {
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"prov:wasDerivedFrom": "pubchem.props.SMILES"
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3",
"InChI=1S/C9H8BrF3O/c10-7-3-1-6(2-4-7)5-8(14)9(11,12)13/h1-4,8,14H,5H2"
],
"rdfs:label": "InChI",
"provenance": {
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"prov:wasDerivedFrom": "pubchem.props.InChI"
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},
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