← Back to consensus flow objects
Trimethyl Naphthalene
| Flow Object ID | fo-fcb3f41ddc37ffcd | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Type | Consensus | |||||||||
| prefLabel |
|
|||||||||
| Alt Labels |
|
|||||||||
| CAS Numbers |
28652-77-9
|
|||||||||
| Changes Applied | 26 |
Provenance
| Field | Value |
|---|---|
| Resolver | hybrid_name_cas_v1 |
| Seed Source | EF 3.1 |
| Seed Flow | 322cd17d-0f26-47a6-8452-a382528fb3d6 |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
RQHPYGROUIBUSW-UHFFFAOYSA-N, XYTKCJHHXQVFCK-UHFFFAOYSA-N
|
| InChI |
InChI=1S/C13H14/c1-9-7-11(3)13-10(2)5-4-6-12(13)8-9/h4-8H,1-3H3, InChI=1S/C13H14/c1-9-8-12-6-4-5-7-13(12)11(3)10(9)2/h4-8H,1-3H3
|
| IUPAC name |
1,2,3-trimethylnaphthalene, 1,3,8-trimethylnaphthalene
|
| Molecular formula |
C13H14
|
| Molecular mass |
170.255
|
| Monoisotopic mass |
170.10955
|
| SMILES |
CC1=C2C(=CC(=CC2=CC=C1)C)C, CC1=CC2=CC=CC=C2C(=C1C)C, Cc1cc(C)c2c(C)cccc2c1
|
References
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J195.172F
- http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J318.338F
- https://chem.echa.europa.eu/100.011.730
- https://chem.echa.europa.eu/100.037.368
- https://commonchemistry.cas.org/detail?cas_rn=17057-91-9
- https://commonchemistry.cas.org/detail?cas_rn=28652-77-9
- https://commonchemistry.cas.org/detail?cas_rn=879-12-9
- https://comptox.epa.gov/dashboard/DTXSID001358991
- https://comptox.epa.gov/dashboard/DTXSID00236685
- https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QH7X7QUT4Z
- https://gsrs.ncats.nih.gov/ginas/app/beta/substances/X3MOE579W5
- https://pubchem.ncbi.nlm.nih.gov/compound/28226
- https://pubchem.ncbi.nlm.nih.gov/compound/70145
- https://www.wikidata.org/wiki/Q27293511
- https://www.wikidata.org/wiki/Q83118685
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
f52096e4… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 2 | 2 |
99eb8bcd… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
a78247ea… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 2 | 2 |
3e8e41b4… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 2 | 2 |
80483fcf… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 2 |
85d8a5e5… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 2 |
3bbb0f71… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 2 | 2 |
322cd17d… |
EF 3.1 | kg | Environmental → Ground → Unknown | 2 | 2 |
7c210270… |
EF 3.1 | kg | Environmental → Water → Ocean | 2 | 2 |
d2b24991… |
EF 3.1 | kg | Environmental → Water → Surface water | 2 | 2 |
b3dc8656… |
EF 3.1 | kg | Environmental → Water → Unknown | 2 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
322cd17d… |
altLabel |
— |
[{"@value":"Naphthalene, trimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Trimethylnaphthalene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; cas=28652-77-9; added Common Chemistry CAS names as altLabel: Naphthalene, trimethyl-, Trimethylnaphthalene; object_uuid=fo-fcb3f41ddc37ffcd |
322cd17d… |
cas_match_labels |
— |
{"28652-77-9":"exactMatch"} |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'28652-77-9': []}; assigned CAS labels from group consensus; object_uuid=fo-fcb3f41ddc37ffcd: {'28652-77-9': 'exactMatch'} |
3bbb0f71… |
altLabel |
— |
[{"@value":"Naphthalene, trimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Trimethylnaphthalene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; cas=28652-77-9; added Common Chemistry CAS names as altLabel: Naphthalene, trimethyl-, Trimethylnaphthalene; object_uuid=fo-fcb3f41ddc37ffcd |
3bbb0f71… |
cas_match_labels |
— |
{"28652-77-9":"exactMatch"} |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'28652-77-9': []}; assigned CAS labels from group consensus; object_uuid=fo-fcb3f41ddc37ffcd: {'28652-77-9': 'exactMatch'} |
3e8e41b4… |
altLabel |
— |
[{"@value":"Naphthalene, trimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Trimethylnaphthalene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; cas=28652-77-9; added Common Chemistry CAS names as altLabel: Naphthalene, trimethyl-, Trimethylnaphthalene; object_uuid=fo-fcb3f41ddc37ffcd |
3e8e41b4… |
cas_match_labels |
— |
{"28652-77-9":"exactMatch"} |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'28652-77-9': []}; assigned CAS labels from group consensus; object_uuid=fo-fcb3f41ddc37ffcd: {'28652-77-9': 'exactMatch'} |
56055fdf… |
altLabel |
— |
[{"@value":"Naphthalene, trimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Trimethylnaphthalene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; cas=28652-77-9; added Common Chemistry CAS names as altLabel: Naphthalene, trimethyl-, Trimethylnaphthalene; object_uuid=fo-fcb3f41ddc37ffcd |
56055fdf… |
cas_match_labels |
— |
{"28652-77-9":"exactMatch"} |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'28652-77-9': []}; assigned CAS labels from group consensus; object_uuid=fo-fcb3f41ddc37ffcd: {'28652-77-9': 'exactMatch'} |
7c210270… |
altLabel |
— |
[{"@value":"Naphthalene, trimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Trimethylnaphthalene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; cas=28652-77-9; added Common Chemistry CAS names as altLabel: Naphthalene, trimethyl-, Trimethylnaphthalene; object_uuid=fo-fcb3f41ddc37ffcd |
7c210270… |
cas_match_labels |
— |
{"28652-77-9":"exactMatch"} |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'28652-77-9': []}; assigned CAS labels from group consensus; object_uuid=fo-fcb3f41ddc37ffcd: {'28652-77-9': 'exactMatch'} |
80483fcf… |
altLabel |
— |
[{"@value":"Naphthalene, trimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Trimethylnaphthalene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; cas=28652-77-9; added Common Chemistry CAS names as altLabel: Naphthalene, trimethyl-, Trimethylnaphthalene; object_uuid=fo-fcb3f41ddc37ffcd |
80483fcf… |
cas_match_labels |
— |
{"28652-77-9":"exactMatch"} |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'28652-77-9': []}; assigned CAS labels from group consensus; object_uuid=fo-fcb3f41ddc37ffcd: {'28652-77-9': 'exactMatch'} |
85d8a5e5… |
altLabel |
— |
[{"@value":"Naphthalene, trimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Trimethylnaphthalene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; cas=28652-77-9; added Common Chemistry CAS names as altLabel: Naphthalene, trimethyl-, Trimethylnaphthalene; object_uuid=fo-fcb3f41ddc37ffcd |
85d8a5e5… |
cas_match_labels |
— |
{"28652-77-9":"exactMatch"} |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'28652-77-9': []}; assigned CAS labels from group consensus; object_uuid=fo-fcb3f41ddc37ffcd: {'28652-77-9': 'exactMatch'} |
99eb8bcd… |
altLabel |
— |
[{"@value":"Naphthalene, trimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Trimethylnaphthalene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; cas=28652-77-9; added Common Chemistry CAS names as altLabel: Naphthalene, trimethyl-, Trimethylnaphthalene; object_uuid=fo-fcb3f41ddc37ffcd |
99eb8bcd… |
cas_match_labels |
— |
{"28652-77-9":"exactMatch"} |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'28652-77-9': []}; assigned CAS labels from group consensus; object_uuid=fo-fcb3f41ddc37ffcd: {'28652-77-9': 'exactMatch'} |
a78247ea… |
altLabel |
— |
[{"@value":"Naphthalene, trimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Trimethylnaphthalene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; cas=28652-77-9; added Common Chemistry CAS names as altLabel: Naphthalene, trimethyl-, Trimethylnaphthalene; object_uuid=fo-fcb3f41ddc37ffcd |
a78247ea… |
cas_match_labels |
— |
{"28652-77-9":"exactMatch"} |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'28652-77-9': []}; assigned CAS labels from group consensus; object_uuid=fo-fcb3f41ddc37ffcd: {'28652-77-9': 'exactMatch'} |
b3dc8656… |
altLabel |
— |
[{"@value":"Naphthalene, trimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Trimethylnaphthalene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; cas=28652-77-9; added Common Chemistry CAS names as altLabel: Naphthalene, trimethyl-, Trimethylnaphthalene; object_uuid=fo-fcb3f41ddc37ffcd |
b3dc8656… |
cas_match_labels |
— |
{"28652-77-9":"exactMatch"} |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'28652-77-9': []}; assigned CAS labels from group consensus; object_uuid=fo-fcb3f41ddc37ffcd: {'28652-77-9': 'exactMatch'} |
bc796f0a… |
altLabel |
— |
[{"@value":"Naphthalene, trimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Trimethylnaphthalene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; cas=28652-77-9; added Common Chemistry CAS names as altLabel: Naphthalene, trimethyl-, Trimethylnaphthalene; object_uuid=fo-fcb3f41ddc37ffcd |
bc796f0a… |
cas_match_labels |
— |
{"28652-77-9":"exactMatch"} |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'28652-77-9': []}; assigned CAS labels from group consensus; object_uuid=fo-fcb3f41ddc37ffcd: {'28652-77-9': 'exactMatch'} |
d2b24991… |
altLabel |
— |
[{"@value":"Naphthalene, trimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Trimethylnaphthalene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; cas=28652-77-9; added Common Chemistry CAS names as altLabel: Naphthalene, trimethyl-, Trimethylnaphthalene; object_uuid=fo-fcb3f41ddc37ffcd |
d2b24991… |
cas_match_labels |
— |
{"28652-77-9":"exactMatch"} |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'28652-77-9': []}; assigned CAS labels from group consensus; object_uuid=fo-fcb3f41ddc37ffcd: {'28652-77-9': 'exactMatch'} |
f52096e4… |
altLabel |
— |
[{"@value":"Naphthalene, trimethyl-","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}},{"@value":"Trimethylnaphthalene","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:28652-77-9","https://commonchemistry.cas.org/detail?cas_rn=28652-77-9"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; cas=28652-77-9; added Common Chemistry CAS names as altLabel: Naphthalene, trimethyl-, Trimethylnaphthalene; object_uuid=fo-fcb3f41ddc37ffcd |
f52096e4… |
cas_match_labels |
— |
{"28652-77-9":"exactMatch"} |
group_key=trimethylnaphthalene||dimension=Environmental > media=Ground > geography=Unknown; group_sources=[]; cas_sources={'28652-77-9': []}; assigned CAS labels from group consensus; object_uuid=fo-fcb3f41ddc37ffcd: {'28652-77-9': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-fcb3f41ddc37ffcd",
"prefLabel": [
{
"@value": "Trimethyl Naphthalene",
"@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": "Naphthalene, trimethyl-",
"@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": "Trimethylnaphthalene",
"@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": [
"C13H14"
],
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:28226",
"CID:70145"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=C2C(=CC(=CC2=CC=C1)C)C"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"RQHPYGROUIBUSW-UHFFFAOYSA-N",
"XYTKCJHHXQVFCK-UHFFFAOYSA-N"
],
"rdfs:label": "InChIKey",
"provenance": [
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"CID:70145"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
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"prov:hadPrimarySource": [
"CC1=C2C(=CC(=CC2=CC=C1)C)C"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CC1=C2C(=CC(=CC2=CC=C1)C)C",
"CC1=CC2=CC=CC=C2C(=C1C)C",
"Cc1cc(C)c2c(C)cccc2c1"
],
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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"CID:70145"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
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"prov:hadPrimarySource": [
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]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
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"prov:hadPrimarySource": [
"CC1=C2C(=CC(=CC2=CC=C1)C)C"
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}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C13H14/c1-9-7-11(3)13-10(2)5-4-6-12(13)8-9/h4-8H,1-3H3",
"InChI=1S/C13H14/c1-9-8-12-6-4-5-7-13(12)11(3)10(9)2/h4-8H,1-3H3"
],
"rdfs:label": "InChI",
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