2,4,6-trinitrotoluene
fo-7e31ade3b361a675
Identity
- Type
- Neutral molecule
- CAS
- 118-96-7
- EC
- 204-289-6
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
25- 1-methyl-2,4,6-trinitrobenzene
- 2,4,6-TNT
- 2,4,6-Trinitrotoluol
- 2-methyl-1,3,5-trinitrobenzene
- 4-Methyl-1,3,5-trinitrobenzene
- alpha-TNT
- Benzene, 2-methyl-1,3,5-trinitro-
- Gradetol
- MeSH ID: D014303
- s-trinitrotoluene
- s-Trinitrotoluol
- sym-Trinitrotoluene
- sym-Trinitrotoluol
- TNT
- Tolit
- Tolite
- Toluene, 2,4,6-trinitro-
- Trinitrotoluen
- trinitrotoluene
- Trinitrotoluol
- Tritol
- Tritol (explosive)
- Trotyl
- Trotyl oil
- α-TNT
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | SPSSULHKWOKEEL-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3 |
| IUPAC name chemrof:IUPAC_name | 2,4,6-trinitrotoluene |
| Molecular formula chemrof:molecular_formula | C7H5N3O6 |
| Molecular mass chemrof:molecular_mass | 227.132 |
| Monoisotopic mass chemrof:monoisotopic_mass | 227.01783, 227.017835 |
| SMILES string chemrof:smiles_string | Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-] |
Known URLs
29Where 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=118-96-7 | enrich_references.chebi_xrefs |
| cdc.gov | https://www.cdc.gov/niosh-rtecs/XU2AB98.html | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:46053 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.003.900 | enrich_references.pubchem_identifier_url |
| chemicalsafety.ilo.org | https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0967 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID7024372 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB01676 | enrich_references.chebi_xrefs |
| drugbank.ca | https://www.drugbank.ca/drugs/DB01676 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=36949 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1236345 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/H43RF5TRM5 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0245483 | enrich_references.pubchem_identifier_url |
| hts.usitc.gov | https://hts.usitc.gov/search?query=2904.20.20.00 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.477E | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C16391 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C16391 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=52430 | enrich_references.pubchem_identifier_url |
| pdb-ccd | pdb-ccd:TNL | enrich_references.chebi_xrefs |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL1236345 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/8376 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#0209 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#1356 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#3366 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/19427119 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/20219247 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/28845964 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1887900 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q170167 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Trinitrotoluene | enrich_references.chebi_xrefs |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| f2154a7f-6555-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 6 |
| 4d9a8790-3ddd-11dd-9caf-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 6 |
| 02158b15-2d6d-41a4-91f4-586016829bd0 | Environmental → Air → Indoor | EF 3.1 | kg | 6 |
| 4d9a8790-3ddd-11dd-9cae-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9cb0-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 6 |
| 4d9a8790-3ddd-11dd-9cad-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 6 |
| 08a91e70-3ddc-11dd-8ff3-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 6 |
| 4d9a8790-3ddd-11dd-9cb4-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 6 |
| 4d9a8790-3ddd-11dd-9cac-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 6 |
| 4d9a8790-3ddd-11dd-9cb2-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9cb5-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 6 |
| 4d9a8790-3ddd-11dd-9cb1-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 6 |
| 27b59ca9831bbb90235384f043b0617efebdca06 | Environmental → Water → Unconfined aquifer | stepwise algorithm addition | kg | 0 |
| 4d9a8790-3ddd-11dd-9cb3-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 6 |
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