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2,4-dimethoxybenzaldehyde
| Flow Object ID | fo-cb0420fe82f0fe33 | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Type | Consensus | |||||||||
| prefLabel |
|
|||||||||
| Alt Labels |
|
|||||||||
| CAS Numbers | 613-45-6 | |||||||||
| EC Numbers | 210-342-4 | |||||||||
| Changes Applied | 26 |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
CCKIUHRFEULLJB-UHFFFAOYSA-N, LWRSYTXEQUUTKW-UHFFFAOYSA-N
|
| InChI |
InChI=1S/C11H12N2S/c1-2-6-10(7-3-1)13-11-12-8-4-5-9-14-11/h1-7H,8-9H2,(H,12,13), InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3
|
| IUPAC name |
2,4-dimethoxybenzaldehyde, 4,7-dihydro-1,3-thiazepin-2-yl(phenyl)amine, N-phenyl-4,7-dihydro-1,3-thiazepin-2-amine
|
| Molecular formula |
C11H12N2S, C9H10O3
|
| SMILES |
C1C=CCSC(=N1)NC2=CC=CC=C2, COC1=CC(=C(C=C1)C=O)OC
|
References
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J79.736G
- https://chem.echa.europa.eu/100.009.404
- https://commonchemistry.cas.org/detail?cas_rn=613-45-6
- https://comptox.epa.gov/dashboard/DTXSID00299295
- https://comptox.epa.gov/dashboard/DTXSID3022081
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=129216
- https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=27023
- https://en.wikipedia.org/wiki/2,4-Dimethoxybenzaldehyde
- https://gsrs.ncats.nih.gov/ginas/app/beta/substances/MM3U32AQ5F
- https://pubchem.ncbi.nlm.nih.gov/compound/279060
- https://pubchem.ncbi.nlm.nih.gov/compound/69175
- https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:228972
- https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL234216
- https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=128374
- https://www.wikidata.org/wiki/Q4596778
- https://www.wikidata.org/wiki/Q82041590
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
e440f913… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 2 | 2 |
8403239f… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
3c381685… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 2 | 2 |
087740f9… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 2 | 2 |
85bef1cf… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 2 |
f049dc33… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 2 |
1b31064b… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 2 | 2 |
03e5e83d… |
EF 3.1 | kg | Environmental → Ground → Unknown | 2 | 2 |
ffd42653… |
EF 3.1 | kg | Environmental → Water → Ocean | 2 | 2 |
e4a68fcd… |
EF 3.1 | kg | Environmental → Water → Surface water | 2 | 2 |
a01bbf97… |
EF 3.1 | kg | Environmental → Water → Unknown | 2 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
03e5e83d… |
altLabel |
— |
[{"@value":"Benzaldehyde, 2,4-dimethoxy-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 27023","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; cas=613-45-6; added Common Chemistry CAS names as altLabel: Benzaldehyde, 2,4-dimethoxy-, NSC 27023; object_uuid=fo-cb0420fe82f0fe33 |
03e5e83d… |
cas_match_labels |
— |
{"613-45-6":"exactMatch"} |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'613-45-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-cb0420fe82f0fe33: {'613-45-6': 'exactMatch'} |
087740f9… |
altLabel |
— |
[{"@value":"Benzaldehyde, 2,4-dimethoxy-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 27023","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; cas=613-45-6; added Common Chemistry CAS names as altLabel: Benzaldehyde, 2,4-dimethoxy-, NSC 27023; object_uuid=fo-cb0420fe82f0fe33 |
087740f9… |
cas_match_labels |
— |
{"613-45-6":"exactMatch"} |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'613-45-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-cb0420fe82f0fe33: {'613-45-6': 'exactMatch'} |
0ec17312… |
altLabel |
— |
[{"@value":"Benzaldehyde, 2,4-dimethoxy-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 27023","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; cas=613-45-6; added Common Chemistry CAS names as altLabel: Benzaldehyde, 2,4-dimethoxy-, NSC 27023; object_uuid=fo-cb0420fe82f0fe33 |
0ec17312… |
cas_match_labels |
— |
{"613-45-6":"exactMatch"} |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'613-45-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-cb0420fe82f0fe33: {'613-45-6': 'exactMatch'} |
1b31064b… |
altLabel |
— |
[{"@value":"Benzaldehyde, 2,4-dimethoxy-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 27023","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; cas=613-45-6; added Common Chemistry CAS names as altLabel: Benzaldehyde, 2,4-dimethoxy-, NSC 27023; object_uuid=fo-cb0420fe82f0fe33 |
1b31064b… |
cas_match_labels |
— |
{"613-45-6":"exactMatch"} |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'613-45-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-cb0420fe82f0fe33: {'613-45-6': 'exactMatch'} |
3c381685… |
altLabel |
— |
[{"@value":"Benzaldehyde, 2,4-dimethoxy-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 27023","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; cas=613-45-6; added Common Chemistry CAS names as altLabel: Benzaldehyde, 2,4-dimethoxy-, NSC 27023; object_uuid=fo-cb0420fe82f0fe33 |
3c381685… |
cas_match_labels |
— |
{"613-45-6":"exactMatch"} |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'613-45-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-cb0420fe82f0fe33: {'613-45-6': 'exactMatch'} |
8403239f… |
altLabel |
— |
[{"@value":"Benzaldehyde, 2,4-dimethoxy-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 27023","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; cas=613-45-6; added Common Chemistry CAS names as altLabel: Benzaldehyde, 2,4-dimethoxy-, NSC 27023; object_uuid=fo-cb0420fe82f0fe33 |
8403239f… |
cas_match_labels |
— |
{"613-45-6":"exactMatch"} |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'613-45-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-cb0420fe82f0fe33: {'613-45-6': 'exactMatch'} |
85bef1cf… |
altLabel |
— |
[{"@value":"Benzaldehyde, 2,4-dimethoxy-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 27023","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; cas=613-45-6; added Common Chemistry CAS names as altLabel: Benzaldehyde, 2,4-dimethoxy-, NSC 27023; object_uuid=fo-cb0420fe82f0fe33 |
85bef1cf… |
cas_match_labels |
— |
{"613-45-6":"exactMatch"} |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'613-45-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-cb0420fe82f0fe33: {'613-45-6': 'exactMatch'} |
8a17bd6b… |
altLabel |
— |
[{"@value":"Benzaldehyde, 2,4-dimethoxy-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 27023","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; cas=613-45-6; added Common Chemistry CAS names as altLabel: Benzaldehyde, 2,4-dimethoxy-, NSC 27023; object_uuid=fo-cb0420fe82f0fe33 |
8a17bd6b… |
cas_match_labels |
— |
{"613-45-6":"exactMatch"} |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'613-45-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-cb0420fe82f0fe33: {'613-45-6': 'exactMatch'} |
a01bbf97… |
altLabel |
— |
[{"@value":"Benzaldehyde, 2,4-dimethoxy-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 27023","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; cas=613-45-6; added Common Chemistry CAS names as altLabel: Benzaldehyde, 2,4-dimethoxy-, NSC 27023; object_uuid=fo-cb0420fe82f0fe33 |
a01bbf97… |
cas_match_labels |
— |
{"613-45-6":"exactMatch"} |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'613-45-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-cb0420fe82f0fe33: {'613-45-6': 'exactMatch'} |
e440f913… |
altLabel |
— |
[{"@value":"Benzaldehyde, 2,4-dimethoxy-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 27023","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; cas=613-45-6; added Common Chemistry CAS names as altLabel: Benzaldehyde, 2,4-dimethoxy-, NSC 27023; object_uuid=fo-cb0420fe82f0fe33 |
e440f913… |
cas_match_labels |
— |
{"613-45-6":"exactMatch"} |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'613-45-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-cb0420fe82f0fe33: {'613-45-6': 'exactMatch'} |
e4a68fcd… |
altLabel |
— |
[{"@value":"Benzaldehyde, 2,4-dimethoxy-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 27023","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; cas=613-45-6; added Common Chemistry CAS names as altLabel: Benzaldehyde, 2,4-dimethoxy-, NSC 27023; object_uuid=fo-cb0420fe82f0fe33 |
e4a68fcd… |
cas_match_labels |
— |
{"613-45-6":"exactMatch"} |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'613-45-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-cb0420fe82f0fe33: {'613-45-6': 'exactMatch'} |
f049dc33… |
altLabel |
— |
[{"@value":"Benzaldehyde, 2,4-dimethoxy-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 27023","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; cas=613-45-6; added Common Chemistry CAS names as altLabel: Benzaldehyde, 2,4-dimethoxy-, NSC 27023; object_uuid=fo-cb0420fe82f0fe33 |
f049dc33… |
cas_match_labels |
— |
{"613-45-6":"exactMatch"} |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'613-45-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-cb0420fe82f0fe33: {'613-45-6': 'exactMatch'} |
ffd42653… |
altLabel |
— |
[{"@value":"Benzaldehyde, 2,4-dimethoxy-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"NSC 27023","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:613-45-6","https://commonchemistry.cas.org/detail?cas_rn=613-45-6"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; cas=613-45-6; added Common Chemistry CAS names as altLabel: Benzaldehyde, 2,4-dimethoxy-, NSC 27023; object_uuid=fo-cb0420fe82f0fe33 |
ffd42653… |
cas_match_labels |
— |
{"613-45-6":"exactMatch"} |
group_key=2,4-dimethoxybenzaldehyde||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['ec_inventory', 'pubchem']; cas_sources={'613-45-6': ['ec_inventory', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-cb0420fe82f0fe33: {'613-45-6': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-cb0420fe82f0fe33",
"prefLabel": [
{
"@value": "2,4-dimethoxybenzaldehyde",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
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"EF 3.1"
],
"prov:wasDerivedFrom": "prefLabel"
}
}
],
"altLabel": [
{
"@value": "Benzaldehyde, 2,4-dimethoxy-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
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"EF 3.1"
],
"prov:wasDerivedFrom": "altLabel"
}
},
{
"@value": "NSC 27023",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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],
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}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C11H12N2S",
"C9H10O3"
],
"rdfs:label": "Molecular formula",
"provenance": {
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"prov:hadPrimarySource": [
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"CID:279060"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"CCKIUHRFEULLJB-UHFFFAOYSA-N",
"LWRSYTXEQUUTKW-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": [
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"COC1=CC(=C(C=C1)C=O)OC"
],
"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": [
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"InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-6H,1-2H3"
],
"rdfs:label": "InChI",
"provenance": {
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