Nitrothal-isopropyl
fo-548e32aa16ead529
Identity
- Type
- Neutral molecule
- CAS
- 10552-74-6
- EC
- 234-139-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 57 across every transformer
Structure
Alternative labels
5- 1,3-Benzenedicarboxylic acid, 5-nitro-, 1,3-bis(1-methylethyl) ester
- 1,3-Benzenedicarboxylic acid, 5-nitro-, bis(1-methylethyl) ester
- Diisopropyl 5-nitroisophthalate
- Isophthalic acid, 5-nitro-, diisopropyl ester
- Pallitop
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | VJAWBEFMCIINFU-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3 |
| IUPAC name chemrof:IUPAC_name | Diisopropyl 5-nitroisophthalate |
| Molecular formula chemrof:molecular_formula | C14H17NO6 |
| Molecular mass chemrof:molecular_mass | 295.291 |
| Monoisotopic mass chemrof:monoisotopic_mass | 295.105587, 295.10559 |
| SMILES string chemrof:smiles_string | CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1 |
Known URLs
12Where 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=10552-74-6 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82026 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.031.023 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID5037579 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1892508 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/U6ZG3TTM2S | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J10.453A | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C18873 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C18873 | enrich_references.pubchem_identifier_url |
| ppdb | ppdb:1064 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/43704 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27155696 | enrich_references.pubchem_identifier_url |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 40e69d34-ea25-4925-ab4e-e0e5b74484da | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 9633ddf6-8916-4cab-b8fb-c5ef6f13ef46 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 7d6e14a8-354c-440f-9803-8e2a07f7ead3 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| e9f4ca8c-2f77-4907-9c14-f0f881ee244f | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 856c7fb5-2ee8-43cb-b25e-42ef5bbbfb9f | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 5b77e90f-03c5-415f-be80-ea85a0302dd6 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 3ff595c2-a143-43f7-a013-b33162be537e | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 9a821572-491f-4ee3-a992-aaac92c0d580 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 245da9294a4464ce9231bd7bbc2f09865af8f7bc | Environmental → Ground → Silvicultural | ecoinvent algorithm addition | kg | 0 |
| eb09897b-a047-4d98-b35e-ba4c7e0cc441 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 70361a80-0f43-4ac9-b8de-761f0de52717 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 54943546-7520-46a8-b10f-b8e0bf95692d | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| c0365b6a-9bd4-4bca-95f5-710e01e33b11 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| c760b279-5af1-480a-8aed-6097107f3ab5 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (57 changes)
Full record
Flow object JSON
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"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}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