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Tetrachloroethane
| Flow Object ID | fo-5122bdce35c0f159 | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Type | Consensus | |||||||||
| prefLabel |
|
|||||||||
| Alt Labels |
|
|||||||||
| CAS Numbers | 25322-20-7 | |||||||||
| EC Numbers | 246-842-4 | |||||||||
| Changes Applied | 26 |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
QPFMBZIOSGYJDE-UHFFFAOYSA-N, QVLAWKAXOMEXPM-UHFFFAOYSA-N
|
| InChI |
InChI=1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H, InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2
|
| IUPAC name |
1,1,1,2-tetrachloroethane, 1,1,1,2-tetrakis(chloranyl)ethane, 1,1,2,2-tetrachloroethane, 1,1,2,2-tetrakis(chloranyl)ethane
|
| Molecular formula |
C2H2Cl4
|
| SMILES |
C(C(Cl)(Cl)Cl)Cl, C(C(Cl)Cl)(Cl)Cl
|
References
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.311A
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.353E
- https://chem.echa.europa.eu/100.001.089
- https://chem.echa.europa.eu/100.010.124
- https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0332
- https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1486
- https://commonchemistry.cas.org/detail?cas_rn=25322-20-7
- https://comptox.epa.gov/dashboard/DTXSID2021317
- https://comptox.epa.gov/dashboard/DTXSID7021318
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=60912
- https://en.wikipedia.org/wiki/1,1,1,2-Tetrachloroethane
- https://en.wikipedia.org/wiki/1,1,2,2-Tetrachloroethane
- https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0S5MKE574X
- https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1L6BI049XV
- https://hmdb.ca/metabolites/HMDB0244034
- https://hmdb.ca/metabolites/HMDB0244045
- https://pubchem.ncbi.nlm.nih.gov/compound/12418
- https://pubchem.ncbi.nlm.nih.gov/compound/6591
- https://pubchem.ncbi.nlm.nih.gov/erg/#1702
- https://www.cdc.gov/niosh-rtecs/KI80EFD0.html
- https://www.cdc.gov/niosh-rtecs/KI82D818.html
- https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34024
- https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:36026
- https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL155816
- https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL47258
- https://www.kegg.jp/entry/C14705
- https://www.kegg.jp/entry/C19534
- https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=55257
- https://www.wikidata.org/wiki/Q161264
- https://www.wikidata.org/wiki/Q161275
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
35325a0b… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 2 | 2 |
45387aa6… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
f40066a9… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 2 | 2 |
ba2d9197… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 2 | 2 |
7e0eca5e… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 2 |
df626376… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 2 |
6a5e9763… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 2 | 2 |
7719500e… |
EF 3.1 | kg | Environmental → Ground → Unknown | 2 | 2 |
61a9229c… |
EF 3.1 | kg | Environmental → Water → Ocean | 2 | 2 |
0c4ff942… |
EF 3.1 | kg | Environmental → Water → Surface water | 2 | 2 |
02cd74b3… |
EF 3.1 | kg | Environmental → Water → Unknown | 2 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
02cd74b3… |
altLabel |
— |
[{"@value":"Ethane, tetrachloro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"TCA","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; cas=25322-20-7; added Common Chemistry CAS names as altLabel: Ethane, tetrachloro-, TCA; object_uuid=fo-5122bdce35c0f159 |
02cd74b3… |
cas_match_labels |
— |
{"25322-20-7":"exactMatch"} |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'25322-20-7': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5122bdce35c0f159: {'25322-20-7': 'exactMatch'} |
0c4ff942… |
altLabel |
— |
[{"@value":"Ethane, tetrachloro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"TCA","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; cas=25322-20-7; added Common Chemistry CAS names as altLabel: Ethane, tetrachloro-, TCA; object_uuid=fo-5122bdce35c0f159 |
0c4ff942… |
cas_match_labels |
— |
{"25322-20-7":"exactMatch"} |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'25322-20-7': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5122bdce35c0f159: {'25322-20-7': 'exactMatch'} |
35325a0b… |
altLabel |
— |
[{"@value":"Ethane, tetrachloro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"TCA","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; cas=25322-20-7; added Common Chemistry CAS names as altLabel: Ethane, tetrachloro-, TCA; object_uuid=fo-5122bdce35c0f159 |
35325a0b… |
cas_match_labels |
— |
{"25322-20-7":"exactMatch"} |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'25322-20-7': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5122bdce35c0f159: {'25322-20-7': 'exactMatch'} |
45387aa6… |
altLabel |
— |
[{"@value":"Ethane, tetrachloro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"TCA","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; cas=25322-20-7; added Common Chemistry CAS names as altLabel: Ethane, tetrachloro-, TCA; object_uuid=fo-5122bdce35c0f159 |
45387aa6… |
cas_match_labels |
— |
{"25322-20-7":"exactMatch"} |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'25322-20-7': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5122bdce35c0f159: {'25322-20-7': 'exactMatch'} |
61a9229c… |
altLabel |
— |
[{"@value":"Ethane, tetrachloro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"TCA","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; cas=25322-20-7; added Common Chemistry CAS names as altLabel: Ethane, tetrachloro-, TCA; object_uuid=fo-5122bdce35c0f159 |
61a9229c… |
cas_match_labels |
— |
{"25322-20-7":"exactMatch"} |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'25322-20-7': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5122bdce35c0f159: {'25322-20-7': 'exactMatch'} |
6a5e9763… |
altLabel |
— |
[{"@value":"Ethane, tetrachloro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"TCA","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; cas=25322-20-7; added Common Chemistry CAS names as altLabel: Ethane, tetrachloro-, TCA; object_uuid=fo-5122bdce35c0f159 |
6a5e9763… |
cas_match_labels |
— |
{"25322-20-7":"exactMatch"} |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'25322-20-7': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5122bdce35c0f159: {'25322-20-7': 'exactMatch'} |
7719500e… |
altLabel |
— |
[{"@value":"Ethane, tetrachloro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"TCA","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; cas=25322-20-7; added Common Chemistry CAS names as altLabel: Ethane, tetrachloro-, TCA; object_uuid=fo-5122bdce35c0f159 |
7719500e… |
cas_match_labels |
— |
{"25322-20-7":"exactMatch"} |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'25322-20-7': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5122bdce35c0f159: {'25322-20-7': 'exactMatch'} |
7e0eca5e… |
altLabel |
— |
[{"@value":"Ethane, tetrachloro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"TCA","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; cas=25322-20-7; added Common Chemistry CAS names as altLabel: Ethane, tetrachloro-, TCA; object_uuid=fo-5122bdce35c0f159 |
7e0eca5e… |
cas_match_labels |
— |
{"25322-20-7":"exactMatch"} |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'25322-20-7': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5122bdce35c0f159: {'25322-20-7': 'exactMatch'} |
99a2d89b… |
altLabel |
— |
[{"@value":"Ethane, tetrachloro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"TCA","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; cas=25322-20-7; added Common Chemistry CAS names as altLabel: Ethane, tetrachloro-, TCA; object_uuid=fo-5122bdce35c0f159 |
99a2d89b… |
cas_match_labels |
— |
{"25322-20-7":"exactMatch"} |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'25322-20-7': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5122bdce35c0f159: {'25322-20-7': 'exactMatch'} |
ba2d9197… |
altLabel |
— |
[{"@value":"Ethane, tetrachloro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"TCA","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; cas=25322-20-7; added Common Chemistry CAS names as altLabel: Ethane, tetrachloro-, TCA; object_uuid=fo-5122bdce35c0f159 |
ba2d9197… |
cas_match_labels |
— |
{"25322-20-7":"exactMatch"} |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'25322-20-7': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5122bdce35c0f159: {'25322-20-7': 'exactMatch'} |
d3acd504… |
altLabel |
— |
[{"@value":"Ethane, tetrachloro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"TCA","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; cas=25322-20-7; added Common Chemistry CAS names as altLabel: Ethane, tetrachloro-, TCA; object_uuid=fo-5122bdce35c0f159 |
d3acd504… |
cas_match_labels |
— |
{"25322-20-7":"exactMatch"} |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'25322-20-7': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5122bdce35c0f159: {'25322-20-7': 'exactMatch'} |
df626376… |
altLabel |
— |
[{"@value":"Ethane, tetrachloro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"TCA","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; cas=25322-20-7; added Common Chemistry CAS names as altLabel: Ethane, tetrachloro-, TCA; object_uuid=fo-5122bdce35c0f159 |
df626376… |
cas_match_labels |
— |
{"25322-20-7":"exactMatch"} |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'25322-20-7': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5122bdce35c0f159: {'25322-20-7': 'exactMatch'} |
f40066a9… |
altLabel |
— |
[{"@value":"Ethane, tetrachloro-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"TCA","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:25322-20-7","https://commonchemistry.cas.org/detail?cas_rn=25322-20-7"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; cas=25322-20-7; added Common Chemistry CAS names as altLabel: Ethane, tetrachloro-, TCA; object_uuid=fo-5122bdce35c0f159 |
f40066a9… |
cas_match_labels |
— |
{"25322-20-7":"exactMatch"} |
group_key=tetrachloroethane||dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'25322-20-7': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-5122bdce35c0f159: {'25322-20-7': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-5122bdce35c0f159",
"prefLabel": [
{
"@value": "Tetrachloroethane",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "prefLabel"
}
}
],
"altLabel": [
{
"@value": "Ethane, tetrachloro-",
"@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": "TCA",
"@language": "en",
"@lang": "en",
"provenance": {
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"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": [
"C2H2Cl4"
],
"rdfs:label": "Molecular formula",
"provenance": {
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"prov:hadPrimarySource": [
"CID:6591",
"CID:12418"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"QPFMBZIOSGYJDE-UHFFFAOYSA-N",
"QVLAWKAXOMEXPM-UHFFFAOYSA-N"
],
"rdfs:label": "InChIKey",
"provenance": {
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"prov:hadPrimarySource": [
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],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
}
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"C(C(Cl)(Cl)Cl)Cl",
"C(C(Cl)Cl)(Cl)Cl"
],
"rdfs:label": "SMILES",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
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"prov:hadPrimarySource": [
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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/C2H2Cl4/c3-1(4)2(5)6/h1-2H",
"InChI=1S/C2H2Cl4/c3-1-2(4,5)6/h1H2"
],
"rdfs:label": "InChI",
"provenance": {
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