{"id":1349,"npaid":"NPA001349","original_name":"2,4-dichlorobenzoic acid","mol_formula":"C7H4Cl2O2","mol_weight":"191.0130","exact_mass":"189.9588","inchikey":"ATCRIUVQKHMXSH-UHFFFAOYSA-N","smiles":"C1=CC(=C(C=C1Cl)Cl)C(=O)O","cluster_id":890,"node_id":771,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)","m_plus_h":"190.9661","m_plus_na":"212.9480","origin_reference":{"doi":"10.1021/np049640w","pmid":15787461,"authors":"Wright, Anthony D.; Papendorf, Olaf; Koenig, Gabriele M.","title":"Ambigol C and 2,4-dichlorobenzoic acid, natural products produced by the terrestrial cyanobacterium Fischerella ambigua","journal":"Journal of Natural 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2,4-Dichlorobenzoate|2,4-Dichlorobenzoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005729927%Massbank:KO000677 2,4-Dichlorobenzoate|2,4-Dichlorobenzoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005728491%Massbank:KO000675 2,4-Dichlorobenzoate|2,4-Dichlorobenzoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005729157%Massbank:KO000676 2,4-Dichlorobenzoate|2,4-Dichlorobenzoic acid%3"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00005729181%Massbank:KO000678 2,4-Dichlorobenzoate|2,4-Dichlorobenzoic acid%3"},{"external_db_name":"npmrd","external_db_code":"NP0002843"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=ATCRIUVQKHMXSH-UHFFFAOYSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring 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These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring.","substituents":["2,4-dichlorobenzoic acid","Halobenzoic acid","4-halobenzoic acid","2-halobenzoic acid","Halobenzoic acid or derivatives","4-halobenzoic acid or derivatives","2-halobenzoic acid or derivatives","Benzoyl","1,3-dichlorobenzene","1-carboxy-2-haloaromatic compound","Chlorobenzene","Halobenzene","Aryl chloride","Aryl halide","Vinylogous halide","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Organochloride","Organohalogen compound","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Organooxygen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002611","name":"Dichlorobenzoic acids","chemont_id":"CHEMONTID:0002611","description":"Benzoic acids having two chlorine atoms attached to the carboxylated benzene ring."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002565","name":"Benzoic acids","chemont_id":"CHEMONTID:0002565","description":"Organic Compounds containing a benzene ring which bears at least one carboxyl group."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003097","name":"Halobenzoic acids","chemont_id":"CHEMONTID:0003097","description":"Benzoic acids carrying a halogen atom on the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003103","name":"4-halobenzoic acids","chemont_id":"CHEMONTID:0003103","description":"Benzoic acids carrying a halogen atom at the 4-position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003101","name":"2-halobenzoic acids","chemont_id":"CHEMONTID:0003101","description":"Benzoic acids carrying a halogen atom at the 2-position of the benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002564","name":"Dichlorobenzenes","chemont_id":"CHEMONTID:0002564","description":"Compounds containing a benzene with exactly two chlorine atoms attached to it."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003072","name":"1-carboxy-2-haloaromatic compounds","chemont_id":"CHEMONTID:0003072","description":"Aromatic compounds containing 1 carboxyl group and a C-X (X = halogen) group at adjacent positions of an aromatic ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003888","name":"Vinylogous halides","chemont_id":"CHEMONTID:0003888","description":"Organic compounds containing a halogen atom, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen atom."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide 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":"Aromatic homomonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:30748","annotations":["dichlorobenzene","chlorobenzoic acid"]}],"predicted_chebi_terms":["benzoic acids (CHEBI:22723)","organohalogen compound (CHEBI:36684)","2-halobenzoic acid (CHEBI:70862)","dichlorobenzene (CHEBI:23697)","carbonyl compound (CHEBI:36586)","aromatic carboxylic acid (CHEBI:33859)","organochlorine compound (CHEBI:36683)","organooxygen compound (CHEBI:36963)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","chlorobenzoic acid (CHEBI:23134)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","haloarene (CHEBI:50887)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Simple phenolic acids"],"pathway_results":["Shikimates and Phenylpropanoids"],"superclass_results":["Phenolic acids (C6-C1)"]}}