Methyl 2,5-dichlorobenzoate
fo-a91e7878b3fbfbdb
Identity
- Type
- Neutral molecule
- CAS
- 2905-69-3
- EC
- 220-815-7
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 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 |
| fungicide CHEBI:24127 | A substance used to destroy fungal 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
3- 2,5-DCBME
- 2,5-dichlorobenzoic acid methyl ester
- Benzoic acid, 2,5-dichloro-, methyl ester
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | SPJQBGGHUDNAIC-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3 |
| IUPAC name chemrof:IUPAC_name | Methyl 2,5-dichlorobenzoate |
| Molecular formula chemrof:molecular_formula | C8H6Cl2O2 |
| Molecular mass chemrof:molecular_mass | 205.04 |
| Monoisotopic mass chemrof:monoisotopic_mass | 203.97448, 203.974485 |
| SMILES string chemrof:smiles_string | COC(=O)c1cc(Cl)ccc1Cl |
Known URLs
12Where 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=2905-69-3 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=68214-43-7 | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:132299 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.018.924 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID7022201 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/J07555O4HE | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J45.881C | enrich_references.pubchem_identifier_url |
| ppdb | ppdb:1074 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/17947 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/21664860 | enrich_references.chebi_xrefs |
| reaxys | reaxys:2251582 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q2183137 | enrich_references.pubchem_identifier_url |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 8d4064f1-97b6-4d9c-b013-5f429c2f5f96 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 40a5cc0a-4abc-49e7-8945-1e849152b4c9 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 107ed49c-4769-426b-9c67-536740b4bf55 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 6bd1d94c-3c12-4c7e-88db-549c71d7ad6d | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 7c054ee5-493f-4af3-86ef-b7cf632dc6ac | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 34c27e22-14a8-4cf9-ba15-d1a19c976f84 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| ad3ee7f8-b850-48ff-a1f7-a91695396c55 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 2bff2b00-2fdd-4f7c-b8a6-ca5a55c756b7 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 628300432246e09d3f37ea65405f9c87d9535c5a | Environmental → Ground → Silvicultural | ecoinvent algorithm addition | kg | 0 |
| c63b64fa-7d7a-459b-8214-31a8a169bd95 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| f793b74f-8f73-411b-9187-1a8f361c6c36 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 9c52d2bc-204f-4aa4-a820-37484b82f7df | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 6f138f77-701a-4605-8b08-8d205cd5b5e7 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| f48a40fa-e687-44bf-8237-f800178d9894 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
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"prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
}
},
{
"@id": "http://purl.obolibrary.org/obo/CHEBI_24127",
"rdfs:label": "fungicide",
"http://www.w3.org/2004/02/skos/core#definition": "A substance used to destroy fungal pests.",
"provenance": {
"prov:wasGeneratedBy": "chebi_roles",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"ChEBI"
],
"prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
}
},
{
"@id": "http://purl.obolibrary.org/obo/CHEBI_25944",
"rdfs:label": "pesticide",
"http://www.w3.org/2004/02/skos/core#definition": "Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.",
"provenance": {
"prov:wasGeneratedBy": "chebi_roles",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"ChEBI"
],
"prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
}
},
{
"@id": "http://purl.obolibrary.org/obo/CHEBI_26155",
"rdfs:label": "plant growth regulator",
"http://www.w3.org/2004/02/skos/core#definition": "A chemical, natural or artificial, that can affect the rate of growth of a plant.",
"provenance": {
"prov:wasGeneratedBy": "chebi_roles",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"ChEBI"
],
"prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
}
}
]
}
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