← Back to consensus flow objects
Calcium bis(4-(icosan-3-yl)benzene-1-sulfonate)
| Flow Object ID | fo-d616a500f4cd6534 | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| Type | Consensus | |||||||||
| prefLabel |
|
|||||||||
| Alt Labels |
|
|||||||||
| CAS Numbers |
70024-69-0
|
|||||||||
| EC Numbers |
274-263-7
|
|||||||||
| Changes Applied | 26 |
Provenance
| Field | Value |
|---|---|
| Resolver | hybrid_name_cas_v1 |
| Seed Source | EF 3.1 |
| Seed Flow | 1c25fa61-181e-4d76-99d4-97fac1c6fdbc |
Properties
| Predicate | Value |
|---|---|
| InChIKey |
SSPTURYBIYWNGR-UHFFFAOYSA-L
|
| InChI |
InChI=1S/2C26H46O3S.Ca/c2*1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(4-2)25-20-22-26(23-21-25)30(27,28)29;/h2*20-24H,3-19H2,1-2H3,(H,27,28,29);/q;;+2/p-2
|
| IUPAC name |
calcium bis(4-(1-ethyloctadecyl)benzenesulfonate), calcium bis(4-(1-ethyloctadecyl)besylate), calcium bis(4-eicosan-3-ylbenzenesulfonate), calcium bis(4-icosan-3-ylbenzenesulfonate)
|
| Molecular formula |
C52H90CaO6S2
|
| Molecular mass |
915.498
|
| Monoisotopic mass |
914.580474
|
| SMILES |
CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Ca+2], CCCCCCCCCCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1.[Ca+2]
|
References
- https://commonchemistry.cas.org/detail?cas_rn=70024-69-0
- https://comptox.epa.gov/dashboard/DTXSID00880046
- https://pubchem.ncbi.nlm.nih.gov/compound/24906365
- https://www.wikidata.org/wiki/Q82861925
Linked Elementary Flows
| UUID | Source | Unit | Context | LCIA Factors | Consensus Changes |
|---|---|---|---|---|---|
83fddacd… |
EF 3.1 | kg | Environmental → Air → Aircraft cruise height | 4 | 2 |
831267a0… |
EF 3.1 | kg | Environmental → Air → Ground level → Rural (<1000 people/square mile) | 0 | 2 |
8a13fc26… |
EF 3.1 | kg | Environmental → Air → Ground level → Urban (>1000 people/square mile) | 4 | 2 |
1c25fa61… |
EF 3.1 | kg | Environmental → Air → High stack, >150 meters | 4 | 2 |
218ceb72… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
b7be64b3… |
EF 3.1 | kg | Environmental → Air → Unknown | 4 | 2 |
27417d67… |
EF 3.1 | kg | Environmental → Ground → Agricultural | 4 | 2 |
1fa1d837… |
EF 3.1 | kg | Environmental → Ground → Unknown | 4 | 2 |
dc19fdac… |
EF 3.1 | kg | Environmental → Water → Ocean | 4 | 2 |
53ebef87… |
EF 3.1 | kg | Environmental → Water → Surface water | 4 | 2 |
5faf4950… |
EF 3.1 | kg | Environmental → Water → Unknown | 4 | 2 |
▶
Changes Applied
| Elementary Flow | Field | Old Value | New Value | Comment |
|---|---|---|---|---|
1c25fa61… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:70024-69-0","https://commonchemistry.cas.org/detail?cas_rn=70024-69-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=70024-69-0; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts; object_uuid=fo-d616a500f4cd6534 |
1c25fa61… |
cas_match_labels |
— |
{"70024-69-0":"exactMatch"} |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'70024-69-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d616a500f4cd6534: {'70024-69-0': 'exactMatch'} |
1fa1d837… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:70024-69-0","https://commonchemistry.cas.org/detail?cas_rn=70024-69-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=70024-69-0; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts; object_uuid=fo-d616a500f4cd6534 |
1fa1d837… |
cas_match_labels |
— |
{"70024-69-0":"exactMatch"} |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'70024-69-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d616a500f4cd6534: {'70024-69-0': 'exactMatch'} |
218ceb72… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:70024-69-0","https://commonchemistry.cas.org/detail?cas_rn=70024-69-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=70024-69-0; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts; object_uuid=fo-d616a500f4cd6534 |
218ceb72… |
cas_match_labels |
— |
{"70024-69-0":"exactMatch"} |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'70024-69-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d616a500f4cd6534: {'70024-69-0': 'exactMatch'} |
27417d67… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:70024-69-0","https://commonchemistry.cas.org/detail?cas_rn=70024-69-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=70024-69-0; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts; object_uuid=fo-d616a500f4cd6534 |
27417d67… |
cas_match_labels |
— |
{"70024-69-0":"exactMatch"} |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'70024-69-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d616a500f4cd6534: {'70024-69-0': 'exactMatch'} |
53ebef87… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:70024-69-0","https://commonchemistry.cas.org/detail?cas_rn=70024-69-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=70024-69-0; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts; object_uuid=fo-d616a500f4cd6534 |
53ebef87… |
cas_match_labels |
— |
{"70024-69-0":"exactMatch"} |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'70024-69-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d616a500f4cd6534: {'70024-69-0': 'exactMatch'} |
5faf4950… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:70024-69-0","https://commonchemistry.cas.org/detail?cas_rn=70024-69-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=70024-69-0; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts; object_uuid=fo-d616a500f4cd6534 |
5faf4950… |
cas_match_labels |
— |
{"70024-69-0":"exactMatch"} |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'70024-69-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d616a500f4cd6534: {'70024-69-0': 'exactMatch'} |
6b4a8638… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:70024-69-0","https://commonchemistry.cas.org/detail?cas_rn=70024-69-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=70024-69-0; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts; object_uuid=fo-d616a500f4cd6534 |
6b4a8638… |
cas_match_labels |
— |
{"70024-69-0":"exactMatch"} |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'70024-69-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d616a500f4cd6534: {'70024-69-0': 'exactMatch'} |
831267a0… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:70024-69-0","https://commonchemistry.cas.org/detail?cas_rn=70024-69-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=70024-69-0; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts; object_uuid=fo-d616a500f4cd6534 |
831267a0… |
cas_match_labels |
— |
{"70024-69-0":"exactMatch"} |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'70024-69-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d616a500f4cd6534: {'70024-69-0': 'exactMatch'} |
83fddacd… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:70024-69-0","https://commonchemistry.cas.org/detail?cas_rn=70024-69-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=70024-69-0; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts; object_uuid=fo-d616a500f4cd6534 |
83fddacd… |
cas_match_labels |
— |
{"70024-69-0":"exactMatch"} |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'70024-69-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d616a500f4cd6534: {'70024-69-0': 'exactMatch'} |
8a13fc26… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:70024-69-0","https://commonchemistry.cas.org/detail?cas_rn=70024-69-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=70024-69-0; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts; object_uuid=fo-d616a500f4cd6534 |
8a13fc26… |
cas_match_labels |
— |
{"70024-69-0":"exactMatch"} |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'70024-69-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d616a500f4cd6534: {'70024-69-0': 'exactMatch'} |
aedbe9e8… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:70024-69-0","https://commonchemistry.cas.org/detail?cas_rn=70024-69-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=70024-69-0; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts; object_uuid=fo-d616a500f4cd6534 |
aedbe9e8… |
cas_match_labels |
— |
{"70024-69-0":"exactMatch"} |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'70024-69-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d616a500f4cd6534: {'70024-69-0': 'exactMatch'} |
b7be64b3… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:70024-69-0","https://commonchemistry.cas.org/detail?cas_rn=70024-69-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=70024-69-0; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts; object_uuid=fo-d616a500f4cd6534 |
b7be64b3… |
cas_match_labels |
— |
{"70024-69-0":"exactMatch"} |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'70024-69-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d616a500f4cd6534: {'70024-69-0': 'exactMatch'} |
dc19fdac… |
altLabel |
— |
[{"@value":"Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts","@language":"en","source":{"prov:wasGeneratedBy":"consensus_match","prov:wasAttributedTo":"consensus-flow-list","prov:hadPrimarySource":["CAS:70024-69-0","https://commonchemistry.cas.org/detail?cas_rn=70024-69-0"],"prov:wasDerivedFrom":"common chemistry CAS lookup"}}] |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; cas=70024-69-0; added Common Chemistry CAS names as altLabel: Benzenesulfonic acid, mono-C<sub>16-24</sub>-alkyl derivs., calcium salts; object_uuid=fo-d616a500f4cd6534 |
dc19fdac… |
cas_match_labels |
— |
{"70024-69-0":"exactMatch"} |
group_key=petroleum,mono-c16-24linearsaturatedalkarylderivatisedbenzenesulphonicacidcalciumsalts||dimension=Environmental > media=Air > strata=High stack, >150 meters; group_sources=['ec_inventory']; cas_sources={'70024-69-0': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-d616a500f4cd6534: {'70024-69-0': 'exactMatch'} |
Flow Object JSON
{
"flow_object_id": "fo-d616a500f4cd6534",
"prefLabel": [
{
"@value": "Calcium bis(4-(icosan-3-yl)benzene-1-sulfonate)",
"@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-C<sub>16-24</sub>-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": "Petroleum, Mono-c16-24 Linear Saturated Alkaryl Derivatised Benzenesulphonic Acid 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": [
"C52H90CaO6S2"
],
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:24906365"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Ca+2]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"SSPTURYBIYWNGR-UHFFFAOYSA-L"
],
"rdfs:label": "InChIKey",
"provenance": [
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},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Ca+2]"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Ca+2]",
"CCCCCCCCCCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1.CCCCCCCCCCCCCCCCCC(CC)c1ccc(S(=O)(=O)[O-])cc1.[Ca+2]"
],
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:24906365"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Ca+2]"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].CCCCCCCCCCCCCCCCCC(CC)C1=CC=C(C=C1)S(=O)(=O)[O-].[Ca+2]"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
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