2-nitropropane
fo-fc27a2b842e9249e
Identity
- Type
- Neutral molecule
- CAS
- 79-46-9
- EC
- 201-209-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
6- 1-Methylnitroethane
- dimethylnitromethane
- i-C3H7NO2
- isonitropropane
- Propane, 2-nitro-
- sec-nitropropane
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | FGLBSLMDCBOPQK-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3 |
| IUPAC name chemrof:IUPAC_name | 2-nitropropane |
| Molecular formula chemrof:molecular_formula | C3H7NO2 |
| Molecular mass chemrof:molecular_mass | 89.094 |
| Monoisotopic mass chemrof:monoisotopic_mass | 89.047678, 89.04768 |
| SMILES string chemrof:smiles_string | CC(C)[N+](=O)[O-] |
Known URLs
27Where 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=79-46-9 | enrich_references.chebi_xrefs |
| cdc.gov | https://www.cdc.gov/niosh-rtecs/TZ501BD0.html | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16037 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.001.100 | enrich_references.pubchem_identifier_url |
| chemicalsafety.ilo.org | https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0187 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID6020981 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5369 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL261886 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GKV234L2QH | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0245265 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.845H | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C02116 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C02116 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=50352 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=CPD-244 | enrich_references.chebi_xrefs |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C44313 | enrich_references.pubchem_identifier_url |
| pdb-ccd | pdb-ccd:NIS | enrich_references.chebi_xrefs |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/398 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/erg/#2608 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/1934149 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/21860502 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/22319232 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/25892624 | enrich_references.chebi_xrefs |
| reaxys | reaxys:1740684 | enrich_references.chebi_xrefs |
| umbbd.compound | umbbd.compound:c0555 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q209453 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/2-Nitropropane | enrich_references.chebi_xrefs |
Elementary flows
14| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| e2fb2bc0-6555-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-9966-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| 797212cc-3879-49df-99b2-c060a2d3c5a9 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-9965-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9967-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-9964-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-9962-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-996b-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-9963-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-9969-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-996c-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 4d9a8790-3ddd-11dd-9968-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| dfdb5f69fa972095b1ab182bb366cd6e2c31523f | Environmental → Water → Unconfined aquifer | stepwise algorithm addition | kg | 0 |
| 4d9a8790-3ddd-11dd-996a-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