Consensus flow list

Identity

Type
Neutral molecule
CAS
97-02-9
EC
202-553-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2,4-dinitroaniline

Alternative labels

10

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string LXQOQPGNCGEELI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2
IUPAC name chemrof:IUPAC_name 2,4-dinitroaniline
Molecular formula chemrof:molecular_formula C6H5N3O4
Molecular mass chemrof:molecular_mass 183.123
Monoisotopic mass chemrof:monoisotopic_mass 183.028006, 183.02801
SMILES string chemrof:smiles_string Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

Known URLs

22

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=97-02-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34242 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.322 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1107 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1021823 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8731 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL354318 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5BI780R6W6 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.975F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C14713 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C14713 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=54948 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7321 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1596 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/14927800 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18504561 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20663537 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21284083 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/4981513 enrich_references.chebi_xrefs
reaxys reaxys:982999 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q18785054 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2,4-Dinitroaniline enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1e38f150-e713-47ed-b2a7-a21c5bb1bbce Environmental → Air → Aircraft cruise height EF 3.1 kg 2
715fcb1e-8521-4d85-aa88-76b1f2716c58 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
3860569f-8605-4b3e-93da-162858fff622 Environmental → Air → Indoor EF 3.1 kg 2
8d40291d-cdf8-4242-8ad5-51a39c0e4a83 Environmental → Air → Long-term EF 3.1 kg 0
0e414442-44a3-4c2f-a585-ec4504938036 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
5fc0c522-3bab-4e75-a224-cf1aa20648d9 Environmental → Air → Unknown EF 3.1 kg 2
8bab25ca-ea2c-4272-acfa-1f6741f7aafe Environmental → Ground → Agricultural EF 3.1 kg 2
7a5dd64b-3bf2-4b01-8c52-8133e021cab7 Environmental → Ground → Non-agricultural EF 3.1 kg 2
05a52f38-599a-4276-9b64-844f7b2794ec Environmental → Ground → Unknown EF 3.1 kg 2
0d2b5771-6dd6-4732-93e2-d9fb0e23c65c Environmental → Water → Long-term EF 3.1 kg 0
cfdc11a8-ef6e-4eff-93e7-7dcf129b446b Environmental → Water → Ocean EF 3.1 kg 2
c81c8579-181a-4a67-8697-cf42bcff575d Environmental → Water → Surface water EF 3.1 kg 2
5a7173bf-b864-40f8-b2f7-0754bf04b550 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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  ],
  "altLabel": [
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        "prov:wasDerivedFrom": "chebi synonym match"
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    {
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    {
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    {
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    {
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    },
    {
      "@value": "2,4-Dinitrophenylamine",
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    },
    {
      "@value": "Aniline, 2,4-dinitro-",
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