Consensus flow list

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

Structure diagram for 2-nitropropane

Alternative labels

6

Properties

PropertyValue
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

27

Where 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.org 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

13
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
4d9a8790-3ddd-11dd-996a-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
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    {
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