{"id":15866,"npaid":"NPA015866","original_name":"N-nitroethylenediamine","mol_formula":"C2H7N3O2","mol_weight":"105.0970","exact_mass":"105.0538","inchikey":"ITPVQLRLLYSOCJ-UHFFFAOYSA-N","smiles":"C(CN[N+](=O)[O-])N","cluster_id":5487,"node_id":3900,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C2H7N3O2/c3-1-2-4-5(6)7/h4H,1-3H2","m_plus_h":"106.0611","m_plus_na":"128.0430","origin_reference":{"doi":"10.1016/s0031-9422(00)91119-1","pmid":null,"authors":"Chilton, William S; Chien, Ping Hsu","title":"N-Nitroamines of Agaricus silvaticus","journal":"Phytochemistry","year":1975,"volume":"14","issue":"10","pages":"2291-2292"},"origin_organism":{"id":5042,"type":"Fungus","genus":"Agaricus","species":"silvaticus","taxon":{"id":1369,"name":"Agaricus","rank":"genus","taxon_db":"mycobank","external_id":"17030","ncbi_id":5340,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":1365,"name":"Basidiomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90050","ncbi_id":5204},{"id":1366,"name":"Agaricomycetes","rank":"class","taxon_db":"mycobank","external_id":"501297","ncbi_id":155619},{"id":1367,"name":"Agaricales","rank":"order","taxon_db":"mycobank","external_id":"90508","ncbi_id":5338},{"id":1368,"name":"Agaricaceae","rank":"family","taxon_db":"mycobank","external_id":"80434","ncbi_id":5339}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/s0031-9422(00)91119-1","structure_smiles":"C(CN[N+](=O)[O-])N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0278517"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003631","name":"Allyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003631","description":"Organic 1,3-dipolar compounds with the general structure  X=Y+-Z- <-> X--Y+=Z<-> X+-Y-Z-<-> X-=Y-Z+ (X, Z = C, N, or O; Y = N or O)."},"smiles":"NCCN[N+]([O-])=O","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=ITPVQLRLLYSOCJ-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001152","name":"Organic nitro compounds","chemont_id":"CHEMONTID:0001152","description":"Compounds having the nitro group, -NO2 (free valence on nitrogen), which may be attached to carbon, nitrogen (as in nitramines), or oxygen (as in nitrates), among other elements (in the absence of specification, C-nitro compounds are usually implied)."},"ancestors":["Allyl-type 1,3-dipolar organic compounds","Amines","Chemical entities","Hydrocarbon derivatives","Monoalkylamines","Nitramines","Organic 1,3-dipolar compounds","Organic compounds","Organic nitro compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic zwitterions","Organonitrogen compounds","Organopnictogen compounds","Primary amines"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003630","name":"Organic 1,3-dipolar compounds","chemont_id":"CHEMONTID:0003630","description":"Electrically neutral organic molecules carrying a positive and a negative charge in one of their major canonical descriptions. In most dipolar compounds the charges are delocalized; however the term is also applied to species where this is not the case. The term 1,3-dipolar compounds is used for those in which a significant canonical resonance form can be represented by a separation of charge over three atoms (in connection with 1,3-dipolar cycloadditions)."},"description":"This compound belongs to the class of organic compounds known as nitramines. These are organyl derivatives of nitramide with the general formula RNHO2 (R = organyl group).","substituents":["Nitramine","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organic zwitterion","Primary amine","Organonitrogen compound","Primary aliphatic amine","Amine","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002459","name":"Nitramines","chemont_id":"CHEMONTID:0002459","description":"Organyl derivatives of nitramide with the general formula RNHO2 (R = organyl group)."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003610","name":"Organic zwitterions","chemont_id":"CHEMONTID:0003610","description":"Organic neutral compounds having formal unit electrical charges of opposite sign."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","zwitterion (CHEBI:27369)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","organic molecule (CHEBI:72695)","nitramine (CHEBI:25543)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","dipolar compound (CHEBI:51151)","nitro compound (CHEBI:35715)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Polyamines"],"pathway_results":["Alkaloids"],"superclass_results":["Ornithine alkaloids"]}}