Consensus flow list

Identity

Type
Neutral molecule
CAS
600-00-0
EC
209-980-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Ethyl 2-bromoisobutyrate

Alternative labels

17

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IOLQWGVDEFWYNP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H11BrO2/c1-4-9-5(8)6(2,3)7/h4H2,1-3H3
IUPAC name chemrof:IUPAC_name Ethyl 2-bromoisobutyrate
Molecular formula chemrof:molecular_formula C6H11BrO2
Molecular mass chemrof:molecular_mass 195.056
Monoisotopic mass chemrof:monoisotopic_mass 193.994242
SMILES string chemrof:smiles_string CCOC(=O)C(C)(C)Br

Known URLs

9

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=600-00-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.074 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4060523 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=402034 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9465 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5H4TN4F3C4 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J96.543J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11745 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72473250 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3955d514-743f-4126-a5cf-158705147625 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
71b99e04-5446-4f3b-9e61-b1bfa8567201 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
fe8f0234-5096-4597-87c0-e4973a4b47eb Environmental → Air → Indoor EF 3.1 kg 2
19d8fe60-438d-4dc5-9c60-ea9409f70a12 Environmental → Air → Long-term EF 3.1 kg 0
7707cf12-aa22-409a-a31a-8ec05fc3267a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4b146368-705a-49a7-8b2c-2e18c5830d48 Environmental → Air → Unknown EF 3.1 kg 2
30da33cc-592e-4225-8767-58c8b10f368b Environmental → Ground → Agricultural EF 3.1 kg 2
5760990e-0604-4baf-93cb-d9261a52d1de Environmental → Ground → Non-agricultural EF 3.1 kg 2
bdd900b1-cd9c-4f9f-b32e-765137fb3fbe Environmental → Ground → Unknown EF 3.1 kg 2
a6e9eb04-b384-408c-8450-67557bc2f5c4 Environmental → Water → Long-term EF 3.1 kg 0
997162ec-81e2-47f0-a55d-eff7cb246141 Environmental → Water → Ocean EF 3.1 kg 2
8e17a356-ef41-492d-8e31-a405b81eba7d Environmental → Water → Surface water EF 3.1 kg 2
39a07d60-c619-4131-8af9-35ed9c4dd28a Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-4af6dbba251b1001",
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  ],
  "altLabel": [
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    {
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    {
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    },
    {
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    },
    {
      "@value": "Isobutyric acid, α-bromo-, Et ester",
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    {
      "@value": "Propanoic acid, 2-bromo-2-methyl-, ethyl ester",
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    },
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      "@value": "Propionic acid, 2-bromo-2-methyl-, ethyl ester",
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        "prov:wasDerivedFrom": "pubchem.identifiers[600-00-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "19d8fe60-438d-4dc5-9c60-ea9409f70a12",
    "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": [
        "600-00-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=600-00-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=600-00-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "209-980-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=209-980-6"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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