2,4-dinitrotoluene
fo-32910fbc1d34562a
Identity
- Type
- Neutral molecule
- CAS
- 121-14-2
- EC
- 204-450-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
9- 1-methyl-2,4-dinitrobenzene
- 2,4-dinitro-1-methylbenzene
- 2,4-dinitromethylbenzene
- 2,4-dinitrotoluol
- 2,4-DNT
- 4-Methyl-1,3-dinitrobenzene
- 6-Methyl-1,3-dinitrobenzene
- Benzene, 1-methyl-2,4-dinitro-
- Toluene, 2,4-dinitro-
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | RMBFBMJGBANMMK-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3 |
| IUPAC name chemrof:IUPAC_name | 2,4-dinitrotoluene |
| Molecular formula chemrof:molecular_formula | C7H6N2O4 |
| Molecular mass chemrof:molecular_mass | 182.135 |
| Monoisotopic mass chemrof:monoisotopic_mass | 182.032757, 182.03276 |
| SMILES string chemrof:smiles_string | Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] |
Known URLs
25Where 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=121-14-2 | enrich_references.chebi_xrefs |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=1326-41-6 | enrich_references.pubchem_identifier_url |
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=84029-42-5 | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:920 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.004.046 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.014.021 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.074.264 | enrich_references.pubchem_identifier_url |
| chemicalsafety.ilo.org | https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0727 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID0020529 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=7194 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL259865 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6741D310ED | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0245464 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.922J | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C11006 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C11006 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=52829 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/8461 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#1600 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#3454 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24467368 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/24893713 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1912834 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q416626 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/2,4-Dinitrotoluene | enrich_references.chebi_xrefs |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| f2157171-6555-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 08a91e70-3ddc-11dd-99ab-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 975e19b5-06ed-4de1-b3ca-749375f7c50b | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 08a91e70-3ddc-11dd-99aa-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-99ac-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 08a91e70-3ddc-11dd-99a9-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 08a91e70-3ddc-11dd-99a7-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 08a91e70-3ddc-11dd-99b0-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 08a91e70-3ddc-11dd-99a8-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 08a91e70-3ddc-11dd-99ae-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-99bc-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 08a91e70-3ddc-11dd-99ad-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 503bb31b29c85dbc14a82ddd31177f9f7c347bb8 | Environmental → Water → Unconfined aquifer | stepwise algorithm addition | kg | 0 |
| 08a91e70-3ddc-11dd-99af-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
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Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works