(1r)-1-[(4r,4ar,8as)-2,6-bis(3,4-dimethylphenyl)tetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
fo-a9afe97d2ed89ee9
Identity
- Type
- NeutralMolecule
- CAS
- 135861-56-2
- EC
- 413-110-2
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
![Structure diagram for (1r)-1-[(4r,4ar,8as)-2,6-bis(3,4-dimethylphenyl)tetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol](/flow-objects/fo-a9afe97d2ed89ee9/structure.svg)
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
14- 1,3:2,4-Bis(3,4-dimethylbenzylidene)sorbitol
- 1,3:2,4-Bis(3′,4′-dimethylbenzylidene)sorbitol
- 1,3:2,4-Bis-O-(3,4-dimethylbenzylidene)-D-sorbitol
- 1,3:2,4-Bis-O-[(3,4-dimethylphenyl)methylene]-D-glucitol
- 1,3:2,4-Di(3,4-dimethylbenzylidene)-D-sorbitol
- 1,3:2,4-Di(3,4-dimethylbenzylidene)sorbitol
- 1,3:2,4-Di-O-3,4-dimethylbenzylidene-D-sorbitol
- Bis(3,4-dimethylbenzylidene) sorbitol
- D-Glucitol, 1,3:2,4-bis-O-[(3,4-dimethylphenyl)methylene]-
- DMDBS
- Gel All DXR
- Geniset DXR
- Millad 8C41-10
- ST-NC 38
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | YWEWWNPYDDHZDI-JJKKTNRVSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C24H30O6/c1-13-5-7-17(9-15(13)3)23-27-12-20-22(30-23)21(19(26)11-25)29-24(28-20)18-8-6-14(2)16(4)10-18/h5-10,19-26H,11-12H2,1-4H3, InChI=1S/C24H30O6/c1-13-5-7-17(9-15(13)3)23-27-12-20-22(30-23)21(19(26)11-25)29-24(28-20)18-8-6-14(2)16(4)10-18/h5-10,19-26H,11-12H2,1-4H3/t19-,20+,21-,22-,23?,24?/m1/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CC1=C(C=C(C=C1)C2OC[C@H]3[C@@H](O2)[C@H](OC(O3)C4=CC(=C(C=C4)C)C)[C@@H](CO)O)C |
| IUPAC name chemrof:IUPAC_name | (1R)-1-[(4R,4aR,8aS)-2,6-bis(3,4-dimethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol |
| Molecular formula chemrof:molecular_formula | C24H30O6 |
| Molecular mass chemrof:molecular_mass | 414.498 |
| Monoisotopic mass chemrof:monoisotopic_mass | 414.204239 |
| SMILES string chemrof:smiles_string | Cc1ccc(C2OC3COC(c4ccc(C)c(C)c4)OC3C(C(O)CO)O2)cc1C |
Known URLs
6Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=135861-56-2 | enrich_references.consensus_cas_link |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID4051297 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/ZR857KD5X9 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.002.937F | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/18666587 | enrich_references.pubchem_compound |
| wikidata.org | https://www.wikidata.org/wiki/Q27295858 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 944cddee-1c89-43ca-b578-6d7dc4492d7d | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 28f50314-6447-486a-82a7-a4c3b336d8fc | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 120e244d-76f9-4ea9-88c3-48e8fc92ab64 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| fc5ed1a2-852a-4e2b-af2b-ffba836d0948 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| be7327ad-f4c4-4067-a37d-9bc568d7f084 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 835d46af-e4c2-448d-b9c1-35bb5583e5c3 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 074e64f9-8e36-4dac-b9c7-196274bc0ea2 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 1e5f644b-cc50-4c6b-bcf1-f47105160a44 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 39bd8e8c-824f-426f-82a6-a565108ed672 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 9cd20287-e0fa-4c04-8a5d-3d1c4c4be411 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 95828a29-4802-4b20-81d0-ef4fe42af966 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 9c347720-e193-428d-91a4-f677930912be | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| bdb66035-def7-4abf-81e3-f81c7767ace4 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-a9afe97d2ed89ee9",
"prefLabel": [
{
"@value": "(1r)-1-[(4r,4ar,8as)-2,6-bis(3,4-dimethylphenyl)tetrahydro[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "1,3:2,4-Bis(3,4-dimethylbenzylidene)sorbitol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:135861-56-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,3:2,4-Bis(3′,4′-dimethylbenzylidene)sorbitol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:135861-56-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,3:2,4-Bis-O-(3,4-dimethylbenzylidene)-D-sorbitol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:135861-56-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,3:2,4-Bis-O-[(3,4-dimethylphenyl)methylene]-D-glucitol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:135861-56-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,3:2,4-Di(3,4-dimethylbenzylidene)-D-sorbitol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:135861-56-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,3:2,4-Di(3,4-dimethylbenzylidene)sorbitol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:135861-56-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1,3:2,4-Di-O-3,4-dimethylbenzylidene-D-sorbitol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:135861-56-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Bis(3,4-dimethylbenzylidene) sorbitol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:135861-56-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "D-Glucitol, 1,3:2,4-bis-O-[(3,4-dimethylphenyl)methylene]-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:135861-56-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "DMDBS",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:135861-56-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Gel All DXR",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:135861-56-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Geniset DXR",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:135861-56-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Millad 8C41-10",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:135861-56-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "ST-NC 38",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:135861-56-2",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C24H30O6"
],
"attested_by": {
"C24H30O6": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:18666587"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=C(C=C(C=C1)C2OCC3C(O2)C(OC(O3)C4=CC(=C(C=C4)C)C)C(CO)O)C"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"YWEWWNPYDDHZDI-JJKKTNRVSA-N"
],
"attested_by": {
"YWEWWNPYDDHZDI-JJKKTNRVSA-N": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "InChIKey",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:18666587"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
}
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"Cc1ccc(C2OC3COC(c4ccc(C)c(C)c4)OC3C(C(O)CO)O2)cc1C"
],
"attested_by": {
"CC1=C(C=C(C=C1)C2OCC3C(O2)C(OC(O3)C4=CC(=C(C=C4)C)C)C(CO)O)C": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
],
"CC1=C(C=C(C=C1)C2OC[C@H]3[C@@H](O2)[C@H](OC(O3)C4=CC(=C(C=C4)C)C)[C@@H](CO)O)C": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:18666587"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=C(C=C(C=C1)C2OCC3C(O2)C(OC(O3)C4=CC(=C(C=C4)C)C)C(CO)O)C"
]
},
{
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=C(C=C(C=C1)C2OC[C@H]3[C@@H](O2)[C@H](OC(O3)C4=CC(=C(C=C4)C)C)[C@@H](CO)O)C"
],
"prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C24H30O6/c1-13-5-7-17(9-15(13)3)23-27-12-20-22(30-23)21(19(26)11-25)29-24(28-20)18-8-6-14(2)16(4)10-18/h5-10,19-26H,11-12H2,1-4H3",
"InChI=1S/C24H30O6/c1-13-5-7-17(9-15(13)3)23-27-12-20-22(30-23)21(19(26)11-25)29-24(28-20)18-8-6-14(2)16(4)10-18/h5-10,19-26H,11-12H2,1-4H3/t19-,20+,21-,22-,23?,24?/m1/s1"
],
"attested_by": {
"InChI=1S/C24H30O6/c1-13-5-7-17(9-15(13)3)23-27-12-20-22(30-23)21(19(26)11-25)29-24(28-20)18-8-6-14(2)16(4)10-18/h5-10,19-26H,11-12H2,1-4H3/t19-,20+,21-,22-,23?,24?/m1/s1": [
"enrich_references.pubchem_semantic"
],
"InChI=1S/C24H30O6/c1-13-5-7-17(9-15(13)3)23-27-12-20-22(30-23)21(19(26)11-25)29-24(28-20)18-8-6-14(2)16(4)10-18/h5-10,19-26H,11-12H2,1-4H3": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"rdfs:label": "InChI",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:18666587"
],
"prov:wasDerivedFrom": "pubchem.props.InChI"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=C(C=C(C=C1)C2OCC3C(O2)C(OC(O3)C4=CC(=C(C=C4)C)C)C(CO)O)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=C(C=C(C=C1)C2OCC3C(O2)C(OC(O3)C4=CC(=C(C=C4)C)C)C(CO)O)C"
]
}
]
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"(1R)-1-[(4R,4aR,8aS)-2,6-bis(3,4-dimethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol"
],
"attested_by": {
"(1R)-1-[(4R,4aR,8aS)-2,6-bis(3,4-dimethylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "IUPAC name",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:18666587"
],
"prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
414.498
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=C(C=C(C=C1)C2OCC3C(O2)C(OC(O3)C4=CC(=C(C=C4)C)C)C(CO)O)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=C(C=C(C=C1)C2OCC3C(O2)C(OC(O3)C4=CC(=C(C=C4)C)C)C(CO)O)C"
]
}
],
"attested_by": {
"414.498": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
414.204239
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=C(C=C(C=C1)C2OCC3C(O2)C(OC(O3)C4=CC(=C(C=C4)C)C)C(CO)O)C"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=C(C=C(C=C1)C2OCC3C(O2)C(OC(O3)C4=CC(=C(C=C4)C)C)C(CO)O)C"
]
}
],
"attested_by": {
"414.204239": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/isomeric_smiles_string": {
"rdfs:label": "isomeric smiles string",
"@value": [
"CC1=C(C=C(C=C1)C2OC[C@H]3[C@@H](O2)[C@H](OC(O3)C4=CC(=C(C=C4)C)C)[C@@H](CO)O)C"
],
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:18666587"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CC1=C(C=C(C=C1)C2OCC3C(O2)C(OC(O3)C4=CC(=C(C=C4)C)C)C(CO)O)C"
]
},
{
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "smiles_string"
}
]
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.002.937F",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:18666587;CAS:135861-56-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[135861-56-2]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=135861-56-2",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"135861-56-2"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID4051297",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:18666587;CAS:135861-56-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[135861-56-2]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/ZR857KD5X9",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:18666587;CAS:135861-56-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[135861-56-2]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/18666587",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:18666587;CAS:135861-56-2"
],
"prov:wasDerivedFrom": "pubchem.by_cas[135861-56-2]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q27295858",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:18666587;CAS:135861-56-2"
],
"prov:wasDerivedFrom": "pubchem.identifiers[135861-56-2]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "074e64f9-8e36-4dac-b9c7-196274bc0ea2",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"135861-56-2"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=135861-56-2"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"413-110-2"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=413-110-2"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}