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2,6-difluorobenzoic Acid
Provenance
| Field | Value |
|---|---|
| Resolver | hybrid_name_cas_v1 |
| Seed Source | EF 3.1 |
| Seed Flow | 0622a49b-6ff4-46b7-998a-2cfddee7034b |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
JTHLCDILGMWAOG-UHFFFAOYSA-N, ONOTYLMNTZNAQZ-UHFFFAOYSA-N
|
| InChI |
InChI=1S/C11H17N/c1-4-12-8-11-6-5-9(2)10(3)7-11/h5-7,12H,4,8H2,1-3H3, InChI=1S/C7H4F2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
|
| IUPAC name |
(3,4-dimethylbenzyl)-ethyl-amine, 2,6-bis(fluoranyl)benzoic acid, 2,6-difluorobenzoic acid, N-[(3,4-dimethylphenyl)methyl]ethanamine
|
| Molecular formula |
C11H17N, C7H4F2O2
|
| Molecular mass |
158.103
|
| Monoisotopic mass |
158.017936
|
| SMILES |
C1=CC(=C(C(=C1)F)C(=O)O)F, CCNCC1=CC(=C(C=C1)C)C, O=C(O)c1c(F)cccc1F
|
References
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J83.346K
- https://chem.echa.europa.eu/100.006.234
- https://commonchemistry.cas.org/detail?cas_rn=385-00-2
- https://commonchemistry.cas.org/detail?cas_rn=39180-83-1
- https://comptox.epa.gov/dashboard/DTXSID70608931
- https://comptox.epa.gov/dashboard/DTXSID7075391
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=126584
- https://gsrs.ncats.nih.gov/ginas/app/beta/substances/95B9M9KUY5
- https://pubchem.ncbi.nlm.nih.gov/compound/20581770
- https://pubchem.ncbi.nlm.nih.gov/compound/9796
- https://www.wikidata.org/wiki/Q69757069
- https://www.wikidata.org/wiki/Q82508193
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
df1a23c5… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 2 | 2 |
d951079b… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
573c4925… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 2 | 2 |
ff881ea5… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 2 | 2 |
0622a49b… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 2 |
22919589… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 2 |
2716c271… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 2 | 2 |
a0ff1f94… |
EF 3.1 | kg | Environmental → Ground → Unknown | 2 | 2 |
e6c8da10… |
EF 3.1 | kg | Environmental → Water → Ocean | 2 | 2 |
b6f5e27d… |
EF 3.1 | kg | Environmental → Water → Surface water | 2 | 2 |
39e8958b… |
EF 3.1 | kg | Environmental → Water → Unknown | 2 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
0622a49b… |
altLabel |
— |
[{"@value":"Benzoic acid, 2,6-difluoro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 126584","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; cas=385-00-2; added Common Chemistry CAS names as altLabel: Benzoic acid, 2,6-difluoro-, NSC 126584; object_uuid=fo-3f178984c6896869 |
0622a49b… |
cas_match_labels |
— |
{"385-00-2":"exactMatch"} |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'385-00-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-3f178984c6896869: {'385-00-2': 'exactMatch'} |
22919589… |
altLabel |
— |
[{"@value":"Benzoic acid, 2,6-difluoro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 126584","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; cas=385-00-2; added Common Chemistry CAS names as altLabel: Benzoic acid, 2,6-difluoro-, NSC 126584; object_uuid=fo-3f178984c6896869 |
22919589… |
cas_match_labels |
— |
{"385-00-2":"exactMatch"} |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'385-00-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-3f178984c6896869: {'385-00-2': 'exactMatch'} |
2716c271… |
altLabel |
— |
[{"@value":"Benzoic acid, 2,6-difluoro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 126584","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; cas=385-00-2; added Common Chemistry CAS names as altLabel: Benzoic acid, 2,6-difluoro-, NSC 126584; object_uuid=fo-3f178984c6896869 |
2716c271… |
cas_match_labels |
— |
{"385-00-2":"exactMatch"} |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'385-00-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-3f178984c6896869: {'385-00-2': 'exactMatch'} |
3022af00… |
altLabel |
— |
[{"@value":"Benzoic acid, 2,6-difluoro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 126584","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; cas=385-00-2; added Common Chemistry CAS names as altLabel: Benzoic acid, 2,6-difluoro-, NSC 126584; object_uuid=fo-3f178984c6896869 |
3022af00… |
cas_match_labels |
— |
{"385-00-2":"exactMatch"} |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'385-00-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-3f178984c6896869: {'385-00-2': 'exactMatch'} |
39e8958b… |
altLabel |
— |
[{"@value":"Benzoic acid, 2,6-difluoro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 126584","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; cas=385-00-2; added Common Chemistry CAS names as altLabel: Benzoic acid, 2,6-difluoro-, NSC 126584; object_uuid=fo-3f178984c6896869 |
39e8958b… |
cas_match_labels |
— |
{"385-00-2":"exactMatch"} |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'385-00-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-3f178984c6896869: {'385-00-2': 'exactMatch'} |
573c4925… |
altLabel |
— |
[{"@value":"Benzoic acid, 2,6-difluoro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 126584","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; cas=385-00-2; added Common Chemistry CAS names as altLabel: Benzoic acid, 2,6-difluoro-, NSC 126584; object_uuid=fo-3f178984c6896869 |
573c4925… |
cas_match_labels |
— |
{"385-00-2":"exactMatch"} |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'385-00-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-3f178984c6896869: {'385-00-2': 'exactMatch'} |
a0ff1f94… |
altLabel |
— |
[{"@value":"Benzoic acid, 2,6-difluoro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 126584","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; cas=385-00-2; added Common Chemistry CAS names as altLabel: Benzoic acid, 2,6-difluoro-, NSC 126584; object_uuid=fo-3f178984c6896869 |
a0ff1f94… |
cas_match_labels |
— |
{"385-00-2":"exactMatch"} |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'385-00-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-3f178984c6896869: {'385-00-2': 'exactMatch'} |
b6f5e27d… |
altLabel |
— |
[{"@value":"Benzoic acid, 2,6-difluoro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 126584","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; cas=385-00-2; added Common Chemistry CAS names as altLabel: Benzoic acid, 2,6-difluoro-, NSC 126584; object_uuid=fo-3f178984c6896869 |
b6f5e27d… |
cas_match_labels |
— |
{"385-00-2":"exactMatch"} |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'385-00-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-3f178984c6896869: {'385-00-2': 'exactMatch'} |
d951079b… |
altLabel |
— |
[{"@value":"Benzoic acid, 2,6-difluoro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 126584","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; cas=385-00-2; added Common Chemistry CAS names as altLabel: Benzoic acid, 2,6-difluoro-, NSC 126584; object_uuid=fo-3f178984c6896869 |
d951079b… |
cas_match_labels |
— |
{"385-00-2":"exactMatch"} |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'385-00-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-3f178984c6896869: {'385-00-2': 'exactMatch'} |
df1a23c5… |
altLabel |
— |
[{"@value":"Benzoic acid, 2,6-difluoro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 126584","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; cas=385-00-2; added Common Chemistry CAS names as altLabel: Benzoic acid, 2,6-difluoro-, NSC 126584; object_uuid=fo-3f178984c6896869 |
df1a23c5… |
cas_match_labels |
— |
{"385-00-2":"exactMatch"} |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'385-00-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-3f178984c6896869: {'385-00-2': 'exactMatch'} |
e1798a73… |
altLabel |
— |
[{"@value":"Benzoic acid, 2,6-difluoro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 126584","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; cas=385-00-2; added Common Chemistry CAS names as altLabel: Benzoic acid, 2,6-difluoro-, NSC 126584; object_uuid=fo-3f178984c6896869 |
e1798a73… |
cas_match_labels |
— |
{"385-00-2":"exactMatch"} |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'385-00-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-3f178984c6896869: {'385-00-2': 'exactMatch'} |
e6c8da10… |
altLabel |
— |
[{"@value":"Benzoic acid, 2,6-difluoro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 126584","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; cas=385-00-2; added Common Chemistry CAS names as altLabel: Benzoic acid, 2,6-difluoro-, NSC 126584; object_uuid=fo-3f178984c6896869 |
e6c8da10… |
cas_match_labels |
— |
{"385-00-2":"exactMatch"} |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'385-00-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-3f178984c6896869: {'385-00-2': 'exactMatch'} |
ff881ea5… |
altLabel |
— |
[{"@value":"Benzoic acid, 2,6-difluoro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 126584","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:385-00-2","https://commonchemistry.cas.org/detail?cas_rn=385-00-2"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; cas=385-00-2; added Common Chemistry CAS names as altLabel: Benzoic acid, 2,6-difluoro-, NSC 126584; object_uuid=fo-3f178984c6896869 |
ff881ea5… |
cas_match_labels |
— |
{"385-00-2":"exactMatch"} |
group_key=2,6-difluorobenzoicacid||dimension=Environmental > media=Air > strata=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'385-00-2': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-3f178984c6896869: {'385-00-2': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-3f178984c6896869",
"prefLabel": [
{
"@value": "2,6-difluorobenzoic Acid",
"@language": "en",
"@lang": "en",
"provenance": {
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"EF 3.1"
],
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}
}
],
"altLabel": [
{
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],
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}
},
{
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"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "altLabel"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C11H17N",
"C7H4F2O2"
],
"rdfs:label": "Molecular formula",
"provenance": [
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"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
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"prov:hadPrimarySource": [
"C1=CC(=C(C(=C1)F)C(=O)O)F"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"JTHLCDILGMWAOG-UHFFFAOYSA-N",
"ONOTYLMNTZNAQZ-UHFFFAOYSA-N"
],
"rdfs:label": "InChIKey",
"provenance": [
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"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
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"prov:hadPrimarySource": [
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]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"C1=CC(=C(C(=C1)F)C(=O)O)F",
"CCNCC1=CC(=C(C=C1)C)C",
"O=C(O)c1c(F)cccc1F"
],
"rdfs:label": "SMILES",
"provenance": [
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{
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