Cycloheptatriene
fo-6c28859730c0c200
Identity
- Type
- Neutral molecule
- CAS
- 544-25-2
- EC
- 208-866-3
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 55 across every transformer
Structure
Alternative labels
9- 1,3,5-cycloheptatriene
- 1H-[7]annulene
- cyclohepta-1,3,5-triene
- Cycloheptatrien
- Tropiliden
- tropilidene
- tropilidine
- Tropyliden
- Zykloheptatrien
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | CHVJITGCYZJHLR-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2 |
| IUPAC name chemrof:IUPAC_name | Cycloheptatriene |
| Molecular formula chemrof:molecular_formula | C7H8 |
| Molecular mass chemrof:molecular_mass | 92.141 |
| Monoisotopic mass chemrof:monoisotopic_mass | 92.0626 |
| SMILES string chemrof:smiles_string | C1=CC=CCC=C1 |
Known URLs
17Where 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=544-25-2 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:37519 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.008.061 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID5073909 | enrich_references.pubchem_identifier_url |
| gmelin | gmelin:1943 | enrich_references.chebi_xrefs |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/P58Q106NTF | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J14.160G | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.695.164J | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=55608 | enrich_references.pubchem_identifier_url |
| patent | patent:WO2011123198 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/11000 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#2603 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/23764564 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24011338 | enrich_references.chebi_xrefs |
| reaxys | reaxys:506066 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q421640 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Cycloheptatriene | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 4cf4f012-0a35-4bcf-a5ca-43cea902e1c2 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| caff1cc0-fe9a-4fd8-b23d-84071a971bb0 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| ffaf71fb-725d-40f7-b79e-70a875a56b3d | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 6de1ff76-eb81-40ba-bdae-19edba2b1614 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 13c8ac79-4e8b-45b4-a902-1d91f2322f3f | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| e6bf1aca-ebee-46ba-91d3-e170b3116daf | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 94241096-4b1f-41b7-93c6-36b2a564b1fb | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 5ca7006c-d676-4ae2-8a18-51649bb0e4a2 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| a3315ee5-62b9-4839-88f6-b5a1090a34c0 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 7c995bd4-0a2f-498f-b015-1344a6cf79fe | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| c8c56541-746a-4bd1-a4f3-527df3e8f986 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 2f02c3a9-ac09-430b-a2d5-504a6ea1b04e | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 6fc28df3-094e-46ac-b80f-c036b627dcee | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (55 changes)
Full record
Flow object JSON
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"http://purl.obolibrary.org/obo/CHEBI_37519"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "13c8ac79-4e8b-45b4-a902-1d91f2322f3f",
"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": "brightway-flows",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"544-25-2"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=544-25-2"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=544-25-2"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"208-866-3"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=208-866-3"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"http://www.w3.org/2004/02/skos/core#definition": [
{
"@value": "A cycloheptatriene with unsaturation at positions 1, 3 and 5.",
"@language": "en",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_definition",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_37519"
],
"prov:wasDerivedFrom": "chebi.definition"
}
}
],
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works