← Back to consensus flow objects
4-(4,6,8-trimethyl-3-nonanyl)benzenesulfate, calcium salt
| Flow Object ID | fo-77ad402fa7c43f53 | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Type | Consensus | |||||||||
| prefLabel |
|
|||||||||
| Alt Labels |
|
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| CAS Numbers |
68953-96-8
|
|||||||||
| EC Numbers |
273-234-6
|
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| Changes Applied | 26 |
Provenance
| Field | Value |
|---|---|
| Resolver | hybrid_name_cas_v1 |
| Seed Source | EF 3.1 |
| Seed Flow | 0071b1ec-1e11-4667-9af2-74596ada99f1 |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
MJDRWFNUPPHITA-UHFFFAOYSA-L
|
| InChI |
InChI=1S/2C18H30O3S.Ca/c2*1-6-18(15(5)12-14(4)11-13(2)3)16-7-9-17(10-8-16)22(19,20)21;/h2*7-10,13-15,18H,6,11-12H2,1-5H3,(H,19,20,21);/q;;+2/p-2
|
| IUPAC name |
calcium bis(4-(1-ethyl-2,4,6-trimethyl-heptyl)benzenesulfonate), calcium bis(4-(1-ethyl-2,4,6-trimethyl-heptyl)besylate), calcium bis(4-(4,6,8-trimethylnonan-3-yl)benzenesulfonate)
|
| Molecular formula |
C36H58CaO6S2
|
| Molecular mass |
691.066
|
| Monoisotopic mass |
690.330073
|
| SMILES |
CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.[Ca+2], CCC(c1ccc(S(=O)(=O)[O-])cc1)C(C)CC(C)CC(C)C.CCC(c1ccc(S(=O)(=O)[O-])cc1)C(C)CC(C)CC(C)C.[Ca+2]
|
References
- https://commonchemistry.cas.org/detail?cas_rn=68953-96-8
- https://comptox.epa.gov/dashboard/DTXSID7058678
- https://pubchem.ncbi.nlm.nih.gov/compound/24180693
- https://www.wikidata.org/wiki/Q82003524
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
7cc10552… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 2 | 2 |
efa5163e… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
5b2bcaf4… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 2 | 2 |
0071b1ec… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 2 | 2 |
97e019d4… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 2 |
de9bce9a… |
EF 3.1 | kg | Environmental → Air → Unknown | 2 | 2 |
a59d4116… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 2 | 2 |
939b3003… |
EF 3.1 | kg | Environmental → Ground → Unknown | 2 | 2 |
9b715ff6… |
EF 3.1 | kg | Environmental → Water → Ocean | 2 | 2 |
33c745cb… |
EF 3.1 | kg | Environmental → Water → Surface water | 2 | 2 |
22aeb53c… |
EF 3.1 | kg | Environmental → Water → Unknown | 2 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
0071b1ec… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68953-96-8","https://commonchemistry.cas.org/detail?cas_rn=68953-96-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=68953-96-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts; object_uuid=fo-77ad402fa7c43f53 |
0071b1ec… |
cas_match_labels |
— |
{"68953-96-8":"exactMatch"} |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'68953-96-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-77ad402fa7c43f53: {'68953-96-8': 'exactMatch'} |
082c07c4… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68953-96-8","https://commonchemistry.cas.org/detail?cas_rn=68953-96-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=68953-96-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts; object_uuid=fo-77ad402fa7c43f53 |
082c07c4… |
cas_match_labels |
— |
{"68953-96-8":"exactMatch"} |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'68953-96-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-77ad402fa7c43f53: {'68953-96-8': 'exactMatch'} |
22aeb53c… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68953-96-8","https://commonchemistry.cas.org/detail?cas_rn=68953-96-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=68953-96-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts; object_uuid=fo-77ad402fa7c43f53 |
22aeb53c… |
cas_match_labels |
— |
{"68953-96-8":"exactMatch"} |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'68953-96-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-77ad402fa7c43f53: {'68953-96-8': 'exactMatch'} |
33c745cb… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68953-96-8","https://commonchemistry.cas.org/detail?cas_rn=68953-96-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=68953-96-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts; object_uuid=fo-77ad402fa7c43f53 |
33c745cb… |
cas_match_labels |
— |
{"68953-96-8":"exactMatch"} |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'68953-96-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-77ad402fa7c43f53: {'68953-96-8': 'exactMatch'} |
5b2bcaf4… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68953-96-8","https://commonchemistry.cas.org/detail?cas_rn=68953-96-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=68953-96-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts; object_uuid=fo-77ad402fa7c43f53 |
5b2bcaf4… |
cas_match_labels |
— |
{"68953-96-8":"exactMatch"} |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'68953-96-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-77ad402fa7c43f53: {'68953-96-8': 'exactMatch'} |
7cc10552… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68953-96-8","https://commonchemistry.cas.org/detail?cas_rn=68953-96-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=68953-96-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts; object_uuid=fo-77ad402fa7c43f53 |
7cc10552… |
cas_match_labels |
— |
{"68953-96-8":"exactMatch"} |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'68953-96-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-77ad402fa7c43f53: {'68953-96-8': 'exactMatch'} |
939b3003… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68953-96-8","https://commonchemistry.cas.org/detail?cas_rn=68953-96-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=68953-96-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts; object_uuid=fo-77ad402fa7c43f53 |
939b3003… |
cas_match_labels |
— |
{"68953-96-8":"exactMatch"} |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'68953-96-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-77ad402fa7c43f53: {'68953-96-8': 'exactMatch'} |
94b00e72… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68953-96-8","https://commonchemistry.cas.org/detail?cas_rn=68953-96-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=68953-96-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts; object_uuid=fo-77ad402fa7c43f53 |
94b00e72… |
cas_match_labels |
— |
{"68953-96-8":"exactMatch"} |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'68953-96-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-77ad402fa7c43f53: {'68953-96-8': 'exactMatch'} |
97e019d4… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68953-96-8","https://commonchemistry.cas.org/detail?cas_rn=68953-96-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=68953-96-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts; object_uuid=fo-77ad402fa7c43f53 |
97e019d4… |
cas_match_labels |
— |
{"68953-96-8":"exactMatch"} |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'68953-96-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-77ad402fa7c43f53: {'68953-96-8': 'exactMatch'} |
9b715ff6… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68953-96-8","https://commonchemistry.cas.org/detail?cas_rn=68953-96-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=68953-96-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts; object_uuid=fo-77ad402fa7c43f53 |
9b715ff6… |
cas_match_labels |
— |
{"68953-96-8":"exactMatch"} |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'68953-96-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-77ad402fa7c43f53: {'68953-96-8': 'exactMatch'} |
a59d4116… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68953-96-8","https://commonchemistry.cas.org/detail?cas_rn=68953-96-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=68953-96-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts; object_uuid=fo-77ad402fa7c43f53 |
a59d4116… |
cas_match_labels |
— |
{"68953-96-8":"exactMatch"} |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'68953-96-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-77ad402fa7c43f53: {'68953-96-8': 'exactMatch'} |
de9bce9a… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68953-96-8","https://commonchemistry.cas.org/detail?cas_rn=68953-96-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=68953-96-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts; object_uuid=fo-77ad402fa7c43f53 |
de9bce9a… |
cas_match_labels |
— |
{"68953-96-8":"exactMatch"} |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'68953-96-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-77ad402fa7c43f53: {'68953-96-8': 'exactMatch'} |
efa5163e… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:68953-96-8","https://commonchemistry.cas.org/detail?cas_rn=68953-96-8"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=68953-96-8; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts; object_uuid=fo-77ad402fa7c43f53 |
efa5163e… |
cas_match_labels |
— |
{"68953-96-8":"exactMatch"} |
group_key=benzenesulfonicacid,mono-c11-13-branchedalkylderivs.,calciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'68953-96-8': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-77ad402fa7c43f53: {'68953-96-8': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-77ad402fa7c43f53",
"prefLabel": [
{
"@value": "4-(4,6,8-trimethyl-3-nonanyl)benzenesulfate, calcium salt",
"@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": "Benzenesulfonic Acid, Mono-c11-13-branched Alkyl Derivs., Calcium Salts",
"@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": "Benzenesulfonic acid, mono-C<sub>11-13</sub>-branched alkyl derivs., calcium salts",
"@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": [
"C36H58CaO6S2"
],
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:24180693"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.[Ca+2]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"MJDRWFNUPPHITA-UHFFFAOYSA-L"
],
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:24180693"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.[Ca+2]"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.[Ca+2]",
"CCC(c1ccc(S(=O)(=O)[O-])cc1)C(C)CC(C)CC(C)C.CCC(c1ccc(S(=O)(=O)[O-])cc1)C(C)CC(C)CC(C)C.[Ca+2]"
],
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:24180693"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.CCC(C1=CC=C(C=C1)S(=O)(=O)[O-])C(C)CC(C)CC(C)C.[Ca+2]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
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