Consensus flow list

Identity

Type
Neutral molecule
CAS
618-87-1
EC
210-567-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3,5-dinitroaniline

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MPBZUKLDHPOCLS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2
IUPAC name chemrof:IUPAC_name 3,5-dinitroaniline
Molecular formula chemrof:molecular_formula C6H5N3O4
Molecular mass chemrof:molecular_mass 183.123
Monoisotopic mass chemrof:monoisotopic_mass 183.028006
SMILES string chemrof:smiles_string Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

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=618-87-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.608 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0044151 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=284 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0AHR6K1N73 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J60.423B enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12068 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1596 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27236538 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3e6900de-621d-41d9-b5e4-994a5a19b22d Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c18a173b-9012-4532-a650-6e3921db34a8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
369aa03f-be69-4bdc-ad6f-24a0a2f6e9a4 Environmental → Air → Indoor EF 3.1 kg 2
b9d41242-1cfa-4783-937f-8fc2a84191eb Environmental → Air → Long-term EF 3.1 kg 0
0a68ca20-1dde-4ed1-8c9d-b9e3ceb6cc21 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0def13c4-ea3e-42b2-ae48-7b67b9061a67 Environmental → Air → Unknown EF 3.1 kg 2
ed500924-1ed9-4624-9aae-0ac7a68a61a9 Environmental → Ground → Agricultural EF 3.1 kg 2
ee69c441-88f2-45f3-8f92-9ef36617a6ac Environmental → Ground → Non-agricultural EF 3.1 kg 2
5ebef0ed-7ae6-4d4e-a8b5-0531f3677053 Environmental → Ground → Unknown EF 3.1 kg 2
48391f61-29d1-4e40-9446-115dbd45ce13 Environmental → Water → Long-term EF 3.1 kg 0
fcef3f17-06df-47c2-b4e5-a3038d88d02e Environmental → Water → Ocean EF 3.1 kg 2
87abe933-a7ed-441e-9af1-abbc5b23c23e Environmental → Water → Surface water EF 3.1 kg 2
3ccb6c73-5b19-4d0c-a28a-cd153c00ea70 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-ce3e9784543173dd",
  "prefLabel": [
    {
      "@value": "3,5-dinitroaniline",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(3,5-Dinitrophenyl)amine",
      "@language": "en",
      "@lang": "en",
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      }
    },
    {
      "@value": "1-Amino-3,5-dinitrobenzene",
      "@language": "en",
      "@lang": "en",
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        ],
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    },
    {
      "@value": "3,5-Dinitrobenzenamine",
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    },
    {
      "@value": "Aniline, 3,5-dinitro-",
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}

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