Isopropalin
fo-32da467988fd5d4e
Identity
- Type
- Neutral molecule
- CAS
- 33820-53-0
- EC
- 251-690-7
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
5- 4-(1-Methylethyl)-2,6-dinitro-N,N-dipropylbenzenamine
- 4-Isopropyl-2,6-dinitro-N,N-dipropylaniline
- Benzenamine, 4-(1-methylethyl)-2,6-dinitro-N,N-dipropyl-
- Cumidine, 2,6-dinitro-N,N-dipropyl-
- Paarlan
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | NEKOXWSIMFDGMA-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3 |
| IUPAC name chemrof:IUPAC_name | 4-(1-Methylethyl)-2,6-dinitro-N,N-dipropylbenzenamine |
| Molecular formula chemrof:molecular_formula | C15H23N3O4 |
| Molecular mass chemrof:molecular_mass | 309.366 |
| Monoisotopic mass chemrof:monoisotopic_mass | 309.168856, 309.16886 |
| SMILES string chemrof:smiles_string | CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-] |
Known URLs
14Where 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=33820-53-0 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82189 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.046.977 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID8024157 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1256728 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/52GZD1I41N | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J19.922B | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C19063 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C19063 | enrich_references.pubchem_identifier_url |
| ppdb | ppdb:407 | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/36606 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=500975 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q27155794 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Isopropalin | enrich_references.pubchem_identifier_url |
Elementary flows
15| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3e4d296b-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-adf8-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 84fa5be7-46f7-4875-93b1-8d36c8a05b18 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-adf7-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| fe0acd60-3ddc-11dd-adf9-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-adf6-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-adf4-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-adfd-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 7098e9b3b1960c3e06bf43ac904b9fecc4afc5fc | Environmental → Ground → Silvicultural | ecoinvent algorithm addition | kg | 0 |
| fe0acd60-3ddc-11dd-adf5-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-adfb-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-8eda-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| fe0acd60-3ddc-11dd-adfa-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 5ed2460b0aa3a5ca23f4e29f9c16f2d1d9aa30d8 | Environmental → Water → Unconfined aquifer | stepwise algorithm addition | kg | 0 |
| fe0acd60-3ddc-11dd-adfc-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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"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"33820-53-0"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=33820-53-0"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=33820-53-0"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"251-690-7"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=251-690-7"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"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