{"id":19574,"npaid":"NPA019574","original_name":"Bromodichloromethane","mol_formula":"CHBrCl2","mol_weight":"163.8290","exact_mass":"161.8639","inchikey":"FMWLUWPQPKEARP-UHFFFAOYSA-N","smiles":"C(Cl)(Cl)Br","cluster_id":6288,"node_id":4367,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/CHBrCl2/c2-1(3)4/h1H","m_plus_h":"162.8712","m_plus_na":"184.8531","origin_reference":{"doi":"10.1016/0031-9422(77)80067-8","pmid":null,"authors":"McConnell, Oliver; Fenical, William","title":"Halogen chemistry of the red alga Asparagopsis","journal":"Phytochemistry","year":1977,"volume":"16","issue":"3","pages":"367-374"},"origin_organism":{"id":39,"type":"Fungus","genus":"Unknown-fungus","species":"sp.","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"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}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0031-9422(77)80067-8","structure_smiles":"C(Cl)(Cl)Br","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002867","name":"Alkyl halides","chemont_id":"CHEMONTID:0002867","description":"Organic compounds containing a linear aliphatic chain (or ring system) carrying a C-X bond, where X is a halogen atom."},"smiles":"ClC(Cl)Br","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=FMWLUWPQPKEARP-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004157","name":"Halomethanes","chemont_id":"CHEMONTID:0004157","description":"Organic compounds in which at least one of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms."},"ancestors":["Alkyl bromides","Alkyl chlorides","Alkyl halides","Chemical entities","Halomethanes","Hydrocarbon derivatives","Organic compounds","Organobromides","Organochlorides","Organohalogen compounds","Trihalomethanes"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000267","name":"Organohalogen compounds","chemont_id":"CHEMONTID:0000267","description":"Organic compounds containing a bond between a carbon atom and a halogen atom (At, F, Cl, Br, I)."},"description":"This compound belongs to the class of organic compounds known as trihalomethanes. These are organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms.","substituents":["Trihalomethane","Hydrocarbon derivative","Organochloride","Organobromide","Alkyl chloride","Alkyl bromide","Aliphatic acyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004160","name":"Trihalomethanes","chemont_id":"CHEMONTID:0004160","description":"Organic compounds in which exactly three of the four hydrogen atoms of methane (CH4) are replaced by halogen atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001515","name":"Organobromides","chemont_id":"CHEMONTID:0001515","description":"Compounds containing a chemical bond between a carbon atom and a bromine atom."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001026","name":"Alkyl chlorides","chemont_id":"CHEMONTID:0001026","description":"Organic compounds containing the alkyl chloride functional group with formula R-Cl , where R is an alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001025","name":"Alkyl bromides","chemont_id":"CHEMONTID:0001025","description":"Organic compounds containing the alkyl bromide functional group with formula R-Br, where R is an alkyl group."}],"molecular_framework":"Aliphatic acyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:34591","annotations":["one-carbon compound","bromoalkane","chloroalkane"]}],"predicted_chebi_terms":["organochlorine compound (CHEBI:36683)","organobromine compound (CHEBI:37141)","organic molecule (CHEBI:72695)","halomethane (CHEBI:39279)","chemical entity (CHEBI:24431)","organohalogen compound (CHEBI:36684)","haloalkane (CHEBI:24469)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Halogenated fatty acids"],"pathway_results":["Fatty acids"],"superclass_results":["Fatty Acids and Conjugates"]}}