Tetramethylenedisulfotetramine
fo-c9acbd73d787779c
Identity
- Type
- Neutral molecule
- CAS
- 80-12-6
- EC
- —
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
6- 2,6-Dithia-1,3,5,7-tetraazaadamantane, 2,2,6,6-tetraoxide
- 2,6-Dithia-1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane, 2,2,6,6-tetraoxide
- 2,6-Dithia-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane 2,2,6,6-tetroxide
- Tetramethylenedisulphotetramine
- Tetramine (adamantane derivative)
- TETS
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | AGGKEGLBGGJEBZ-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C4H8N4O4S2/c9-13(10)5-1-6-3-8(13)4-7(2-5)14(6,11)12/h1-4H2 |
| IUPAC name chemrof:IUPAC_name | 2,6-Dithia-1,3,5,7-tetraazaadamantane, 2,2,6,6-tetraoxide |
| Molecular formula chemrof:molecular_formula | C4H8N4O4S2 |
| Molecular mass chemrof:molecular_mass | 240.266 |
| Monoisotopic mass chemrof:monoisotopic_mass | 239.998697 |
| SMILES string chemrof:smiles_string | O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O |
Known URLs
10Where 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.
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 9d92278c-da7f-481c-9eeb-96bf339cedeb | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 5e3b3f8f-5b1e-4844-8cd7-5f87727cea9c | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| aa66c812-a949-44a0-aa5e-afc006f5118f | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 16e2849e-0482-4109-8195-e90e86a15446 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 614a9bc3-55e1-4eae-bb9f-c3927b681d33 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 427a9065-0ae7-4067-9d45-f36925fb700d | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 06b855ba-282d-47b0-9e7d-b1f86c110c56 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 8b496b7c-8ab1-49c0-b3ec-9abf853dba96 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 9f2dc184-6da7-4258-b780-ee58f7713448 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| d298dded-2607-4dcb-9015-d9a420fbd41b | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 67f1328a-6d84-4bc9-b595-15bbd6f50ede | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 396168e9-ce40-4647-aaa8-fd49cf0d3792 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 4d339a20-bde6-45b0-bcce-2b8bbbd2a269 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-c9acbd73d787779c",
"prefLabel": [
{
"@value": "Tetramethylenedisulfotetramine",
"@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": "2,6-Dithia-1,3,5,7-tetraazaadamantane, 2,2,6,6-tetraoxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:80-12-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=80-12-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,6-Dithia-1,3,5,7-tetraazatricyclo[3.3.1.13,7]decane, 2,2,6,6-tetraoxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:80-12-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=80-12-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2,6-Dithia-1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane 2,2,6,6-tetroxide",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:80-12-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=80-12-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Tetramethylenedisulphotetramine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:80-12-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=80-12-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Tetramine (adamantane derivative)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:80-12-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=80-12-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "TETS",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:80-12-6",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=80-12-6"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C4H8N4O4S2"
],
"attested_by": {
"C4H8N4O4S2": [
"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:64148"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"AGGKEGLBGGJEBZ-UHFFFAOYSA-N"
],
"attested_by": {
"AGGKEGLBGGJEBZ-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64148"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,6-Dithia-1,3,5,7-tetraazaadamantane, 2,2,6,6-tetraoxide"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O"
]
}
],
"attested_by": {
"O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C4H8N4O4S2/c9-13(10)5-1-6-3-8(13)4-7(2-5)14(6,11)12/h1-4H2"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,6-Dithia-1,3,5,7-tetraazaadamantane, 2,2,6,6-tetraoxide"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O"
]
}
],
"attested_by": {
"InChI=1S/C4H8N4O4S2/c9-13(10)5-1-6-3-8(13)4-7(2-5)14(6,11)12/h1-4H2": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"2,6-Dithia-1,3,5,7-tetraazaadamantane, 2,2,6,6-tetraoxide"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"2,6-Dithia-1,3,5,7-tetraazaadamantane, 2,2,6,6-tetraoxide"
]
},
"attested_by": {
"2,6-Dithia-1,3,5,7-tetraazaadamantane, 2,2,6,6-tetraoxide": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
240.266
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1N2CN3CN(S2(=O)=O)CN1S3(=O)=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O"
]
}
],
"attested_by": {
"240.266": [
"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": [
239.998697
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1N2CN3CN(S2(=O)=O)CN1S3(=O)=O"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O"
]
}
],
"attested_by": {
"239.998697": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "https://chem.echa.europa.eu/100.231.255",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64148;CAS:80-12-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[80-12-6]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=80-12-6",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64148;CAS:80-12-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[80-12-6]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID8040307",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64148;CAS:80-12-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[80-12-6]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=172824",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64148;CAS:80-12-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[80-12-6]"
}
},
{
"@id": "https://en.wikipedia.org/wiki/Tetramethylenedisulfotetramine",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64148;CAS:80-12-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[80-12-6]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/F6TS3WME05",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64148;CAS:80-12-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[80-12-6]"
}
},
{
"@id": "https://hmdb.ca/metabolites/HMDB0258920",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64148;CAS:80-12-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[80-12-6]"
}
},
{
"@id": "https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C163710",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64148;CAS:80-12-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[80-12-6]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/64148",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64148;CAS:80-12-6"
],
"prov:wasDerivedFrom": "pubchem.by_cas[80-12-6]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q7706590",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:64148;CAS:80-12-6"
],
"prov:wasDerivedFrom": "pubchem.identifiers[80-12-6]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "06b855ba-282d-47b0-9e7d-b1f86c110c56",
"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": [
"80-12-6"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=80-12-6"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=80-12-6"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}