Consensus flow list

Identity

Type
Neutral molecule
CAS
50-30-6
EC
200-025-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2,6-dichlorobenzoic Acid

Alternative labels

1

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string MRUDNSFOFOQZDA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
IUPAC name chemrof:IUPAC_name 2,6-dichlorobenzoic Acid
Molecular formula chemrof:molecular_formula C7H4Cl2O2
Molecular mass chemrof:molecular_mass 191.013
Monoisotopic mass chemrof:monoisotopic_mass 189.95883, 189.958835
SMILES string chemrof:smiles_string O=C(O)c1c(Cl)cccc1Cl

Known URLs

16

Where 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=50-30-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:48623 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.024 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0024979 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=76599 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL114828 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/634RI764QT enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J55.461H enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=57068 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5758 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/17240021 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18970297 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22922990 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24302680 enrich_references.chebi_xrefs
reaxys reaxys:973858 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27121293 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9e2b81d1-d361-4411-88a1-fc34b9170319 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
68cd4230-8661-41b0-a0d1-e8f8abc8b46f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
17b96932-396b-4254-9521-a78f1f7344cd Environmental → Air → Indoor EF 3.1 kg 2
60c28e28-785e-4501-9c9c-99a42f8ca16a Environmental → Air → Long-term EF 3.1 kg 0
e32a5072-782f-4ffb-b019-f26d20bd9fff Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
6b7454ad-6bb1-4480-9dd2-52e8c2601fa1 Environmental → Air → Unknown EF 3.1 kg 2
9e404e5b-19c2-46db-93d3-aa48f7baeb23 Environmental → Ground → Agricultural EF 3.1 kg 2
f1e3ba78-abf5-4ebb-9554-787b25c4134e Environmental → Ground → Non-agricultural EF 3.1 kg 2
6cce88df-261a-4fb8-9d9c-2550a03b0b29 Environmental → Ground → Unknown EF 3.1 kg 2
537ec91f-6b00-4385-800e-be16309b2f64 Environmental → Water → Long-term EF 3.1 kg 0
f6fe5672-5edd-4593-9236-05f5d6daa13f Environmental → Water → Ocean EF 3.1 kg 2
d29987b5-86e4-4fd9-b0ff-b985a0ead659 Environmental → Water → Surface water EF 3.1 kg 2
7909cd89-6b35-4560-9b86-cc4b90e3ce04 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
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  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A chlorobenzoic acid carrying two chloro groups at positions 2 and 6 respectively.",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_48623"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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