Consensus flow list

1-amino-2,4-dibromoanthraquinone

fo-1216101a8bc21649

Identity

Type
NeutralMolecule
CAS
81-49-2
EC
201-354-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 1-amino-2,4-dibromoanthraquinone

Alternative labels

6

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ZINRVIQBCHAZMM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H7Br2NO2/c15-8-5-9(16)12(17)11-10(8)13(18)6-3-1-2-4-7(6)14(11)19/h1-5H,17H2
IUPAC name chemrof:IUPAC_name 1-amino-2,4-dibromoanthraquinone
Molecular formula chemrof:molecular_formula C14H7Br2NO2
Molecular mass chemrof:molecular_mass 381.023
Monoisotopic mass chemrof:monoisotopic_mass 378.88435, 378.884353
SMILES string chemrof:smiles_string Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O

Known URLs

13

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=81-49-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82304 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.232 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4039235 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=3529 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL559749 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/RF75O3IKOZ enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J53.419F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C19211 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C19211 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C44301 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6681 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27155867 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3244b524-6c14-404d-b28e-17ccf9cc1ffd Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2137c5cd-c234-4361-80f6-6834e185ce5a Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b85c15a4-32d1-40c2-8dea-3c6189d3e0c3 Environmental → Air → Indoor EF 3.1 kg 2
f5d9cce9-fb31-47e4-91c9-1001164fb9e9 Environmental → Air → Long-term EF 3.1 kg 0
a2460da5-2d33-4a48-aaff-ce3bacaf0803 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
45e06d8a-9ef6-46cf-9b04-2c5487e707e3 Environmental → Air → Unknown EF 3.1 kg 2
a6d6c3e5-6da9-431e-ad9d-cff6e08645ff Environmental → Ground → Agricultural EF 3.1 kg 2
c90130c7-b1bf-4681-8b70-61a1b59f5450 Environmental → Ground → Non-agricultural EF 3.1 kg 2
512f95cb-93bb-42c2-9e19-9aeefea8213b Environmental → Ground → Unknown EF 3.1 kg 2
f0755976-f4d7-4b9d-a7ac-153d83934760 Environmental → Water → Long-term EF 3.1 kg 0
c0fa2536-c021-4192-bf56-0c5b24b18f80 Environmental → Water → Ocean EF 3.1 kg 2
42e5e071-427a-4e6e-b57a-cdca73dbcdef Environmental → Water → Surface water EF 3.1 kg 2
fcb1a79f-3959-4e2b-8e87-f3045cf80f0a 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 
{
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    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[81-49-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "2137c5cd-c234-4361-80f6-6834e185ce5a",
    "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": [
        "81-49-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=81-49-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=81-49-2"
        }
      ],
      "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": [
        "201-354-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=201-354-0"
      ],
      "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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