Butralin
fo-7a3e5a1cc3530177
Identity
- Type
- Neutral molecule
- CAS
- 33629-47-9
- EC
- 251-607-4
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
12- 4-(1,1-Dimethylethyl)-N-(1-methylpropyl)-2,6-dinitrobenzenamine
- 4-tert-Butyl-N-mono-sec-butyl-2,6-dinitroaniline
- 4-tert-Butyl-N-sec-butyl-2,6-dinitroaniline
- 70-314B
- 72-A34
- Amchem 70-25
- Amex
- Aniline, N-sec-butyl-4-tert-butyl-2,6-dinitro-
- Benzenamine, 4-(1,1-dimethylethyl)-N-(1-methylpropyl)-2,6-dinitro-
- Butalin
- Dibutalin
- N-sec-Butyl-4-tert-butyl-2,6-dinitroaniline
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | SPNQRCTZKIBOAX-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3 |
| IUPAC name chemrof:IUPAC_name | 4-(1,1-Dimethylethyl)-N-(1-methylpropyl)-2,6-dinitrobenzenamine |
| Molecular formula chemrof:molecular_formula | C14H21N3O4 |
| Molecular mass chemrof:molecular_mass | 295.339 |
| Monoisotopic mass chemrof:monoisotopic_mass | 295.153206, 295.15321 |
| SMILES string chemrof:smiles_string | CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-] |
Known URLs
15Where 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=33629-47-9 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81847 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.046.902 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID3032337 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1256669 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/5CZK3K1YPB | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0249470 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J19.765C | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C18582 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C18582 | enrich_references.pubchem_identifier_url |
| ppdb | ppdb:104 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/36565 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=500971 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q2570341 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Butralin | enrich_references.pubchem_identifier_url |
Elementary flows
15| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3e4d296a-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-b1b4-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 1cc3e7c0-dccb-4b53-a1b4-dd511d859d1f | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-b1b3-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-b1b5-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-b1b2-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 08a91e70-3ddc-11dd-90f9-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-b1b9-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 0e98c330cad82cfee7e5fcbf9f97af08b6fdd94c | Environmental → Ground → Silvicultural | ecoinvent algorithm addition | kg | 0 |
| fe0acd60-3ddc-11dd-b1b1-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-b1b7-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-b1ba-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| fe0acd60-3ddc-11dd-b1b6-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| ca8f8315c5fcdac8d25b3c373c867fdd21aa39f5 | Environmental → Water → Unconfined aquifer | stepwise algorithm addition | kg | 0 |
| fe0acd60-3ddc-11dd-b1b8-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
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