2,3,6-TBA
fo-2d3fd3a88e00ba20
Identity
- Type
- Neutral molecule
- CAS
- 50-31-7
- EC
- 200-026-4
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 60 across every transformer
Structure
What it is used for
4
Roles, not types. A substance bears as many as apply — sulfluramid is an
insecticide and an acaricide — and each is a class ChEBI curates, asserted
with ChEBI’s own has role. The narrow ones publish the broad
ones alongside them, so a substance filed as a herbicide is a pesticide
here too. See agricultural
chemicals for what the axis is and which classes are published.
| Role | Definition | Evidence |
|---|---|---|
| agrochemical CHEBI:33286 | An agrochemical is a substance that is used in agriculture or horticulture. | ChEBI |
| herbicide CHEBI:24527 | A substance used to destroy plant pests. | ChEBI |
| pesticide CHEBI:25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | ChEBI |
| plant growth regulator CHEBI:26155 | A chemical, natural or artificial, that can affect the rate of growth of a plant. | ChEBI |
Alternative labels
5- 2,3,6-TCBA
- 2,3,6-trichlorobenzoic acid
- Benzoic acid, 2,3,6-trichloro-
- TCBA
- Trysben
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | XZIDTOHMJBOSOX-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12) |
| IUPAC name chemrof:IUPAC_name | 2,3,6-trichlorobenzoic acid |
| Molecular formula chemrof:molecular_formula | C7H3Cl3O2 |
| Molecular mass chemrof:molecular_mass | 225.458 |
| Monoisotopic mass chemrof:monoisotopic_mass | 223.91986, 223.919862 |
| SMILES string chemrof:smiles_string | O=C(O)c1c(Cl)ccc(Cl)c1Cl |
Known URLs
21Where 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 |
|---|---|---|
| agr | agr:IND83108191 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=50-31-7 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81946 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.000.025 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID6040296 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=53133 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2260696 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/VI4ST7ZIQG | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.296I | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C18767 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C18767 | enrich_references.pubchem_identifier_url |
| pesticides | pesticides:2,3,6-tba | enrich_references.chebi_xrefs |
| ppdb | ppdb:3 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/5759 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/13885914 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/16655176 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/18967527 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/25514054 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1873934 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q26840982 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/2,3,6-Trichlorobenzoic_acid | enrich_references.pubchem_identifier_url |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 0dab1448-b022-4fc6-8f41-de1101c1d4ba | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| b6a1a3f8-76a4-4c06-8ae5-14f5e8094dc7 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 9349dd1e-9191-40c9-8e6d-ea37753f276c | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 8196196c-be7f-4c33-8a0f-7cdd01e7c0d2 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 20ffe123-f1cc-4b11-b8eb-e8ab3069c298 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| e9aaa9a6-d2e1-4bfa-82d6-239a86da24d1 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| ca1dc4e1-4cef-4486-a64b-07f436da7ee9 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| eb61a6c9-e379-4de6-989f-e8102f8a6c42 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 4029deb4e2ce04f63489d9b19fb799c0cdda8593 | Environmental → Ground → Silvicultural | ecoinvent algorithm addition | kg | 0 |
| 0f92ebfa-312d-4de9-9afd-dabf0cde963c | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 9272275f-1b24-4019-a4cf-93dd102f4606 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 4144b59c-c5e1-44c8-9a65-64b7926c468d | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| f2614963-11e4-4cac-a4b6-2b786462f5e1 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 082b2e80-a906-4d0c-a22b-3ce09593c1a8 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (60 changes)
Full record
Flow object JSON
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}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