Formula mismatches

A substance whose molecular formula disagrees with a ChEBI record it cites as a source. Precomputed by the pipeline; the page this replaces loaded the whole ChEBI index on every request.

Two strings disagreeing is not yet a defect, and the two right-hand columns say which kind of disagreement this is. Where the formulas came from is often the whole answer: hydrogen-3 publishes H2 because PubChem describes the bulk gas and RDKit agrees with it, while the ChEBI record it cites is ditritium and says T2 — one substance, two descriptions, and nothing wrong with either. Supplied says what else was taken from that record, which is how a wrong citation shows itself: a record that gave this substance its formula, its mass and its structure is a record this substance is being claimed to be.

Substance	Formula	Where it came from	Disagrees with
Hydrogen-3	H2	H2 pubchem.props.Molecular Formula T2 also held chebi.basic_property_values.generalized_empirical_formula	T2 ditritium 0.00 10028-17-8 supplied InChI2D key string, InChI2D string, Isomeric SMILES string, Molecular formula, Molecular mass, Monoisotopic mass, SMILES string, a cross-reference
Carbon-14	CH4	CH4 pubchem.props.Molecular Formula [14C] also held chebi.basic_property_values.generalized_empirical_formula	[14C] carbon-14 atom 0.20 14762-75-5 supplied InChI2D key string, InChI2D string, Isomeric SMILES string, Molecular formula, SMILES string, a cross-reference
Ammonium Carbonate	CH8N2O3	CH8N2O3 pubchem.props.Molecular Formula CO3.2H4N also held chebi.basic_property_values.generalized_empirical_formula	CO3.2H4N ammonium carbonate 0.37 506-87-6 supplied InChI2D key string, Molecular formula, Molecular mass, Monoisotopic mass, a cross-reference
Ammonium oxalate	C2H8N2O4	C2H8N2O4 pubchem.props.Molecular Formula C2O4.2H4N also held chebi.basic_property_values.generalized_empirical_formula	C2O4.2H4N ammonium oxalate 0.39 1113-38-8 supplied InChI2D key string, Molecular formula, Molecular mass, Monoisotopic mass, a cross-reference
Diammonium citrate	C6H14N2O7	C6H14N2O7 pubchem.props.Molecular Formula C6H6O7.2H4N also held chebi.basic_property_values.generalized_empirical_formula	C6H6O7.2H4N diammonium citrate 0.43 3012-65-5 supplied InChI2D key string, Molecular formula, Molecular mass, Monoisotopic mass, a cross-reference
Trisodium Nitrilotriacetate	C6H6NNa3O6	C6H6NNa3O6 pubchem.props.Molecular Formula C6H6NO6.3Na also held chebi.basic_property_values.generalized_empirical_formula	C6H6NO6.3Na sodium nitrilotriacetate 0.46 5064-31-3 supplied InChI2D key string, Molecular formula, Molecular mass, Monoisotopic mass, a cross-reference
Nabam	C4H6N2Na2S4	C4H6N2Na2S4 pubchem.props.Molecular Formula C4H6N2S4.2Na also held chebi.basic_property_values.generalized_empirical_formula	C4H6N2S4.2Na nabam 0.46 142-59-6 supplied InChI2D key string, Molecular formula, Molecular mass, Monoisotopic mass, a cross-reference
Disodium 2,2'-[(2-hydroxyethyl)imino]diacetate	C6H9NNa2O5	C6H9NNa2O5 pubchem.props.Molecular Formula C6H9NO5.2Na also held chebi.basic_property_values.generalized_empirical_formula	C6H9NO5.2Na Glycine, N-(carboxymethyl)-N-(2-hydroxyethyl)-, disodium salt 0.46 135-37-5 supplied InChI2D key string, Molecular formula, Molecular mass, Monoisotopic mass, a cross-reference
Disodium Dihydrogen 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetate	C10H14N2Na2O8	C10H14N2Na2O8 pubchem.props.Molecular Formula C10H14N2O8.2Na also held chebi.basic_property_values.generalized_empirical_formula	C10H14N2O8.2Na EDTA disodium salt (anhydrous) 0.47 139-33-3 supplied InChI2D key string, Molecular formula, Molecular mass, Monoisotopic mass, a cross-reference
Tripotassium Citrate	C6H5K3O7	C6H5K3O7 pubchem.props.Molecular Formula C6H5O7.3K also held chebi.basic_property_values.generalized_empirical_formula	C6H5O7.3K potassium citrate (anhydrous) 0.47 866-84-2 supplied InChI2D key string, Molecular formula, Molecular mass, Monoisotopic mass, a cross-reference
1,2-dimethylhydrazine Dihydrochloride	C2H10Cl2N2	C2H10Cl2N2 pubchem.props.Molecular Formula C2H8N2.2HCl also held chebi.basic_property_values.generalized_empirical_formula	C2H8N2.2HCl 1,2-dimethylhydrazine dihydrochloride 0.48 306-37-6 supplied InChI2D key string, Molecular formula, Molecular mass, Monoisotopic mass, a cross-reference
Disodium 2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate	C20H6Br4Na2O5	C20H6Br4Na2O5 pubchem.props.Molecular Formula C20H6Br4O5.2Na also held chebi.basic_property_values.generalized_empirical_formula	C20H6Br4O5.2Na eosin YS dye 0.51 17372-87-1 supplied InChI2D key string, InChI2D string, Molecular formula, Molecular mass, Monoisotopic mass, SMILES string, a cross-reference
Disodium 2-(2,4,5,7-tetraiodo-6-oxido-3-oxoxanthen-9-yl)benzoate	C20H6I4Na2O5	C20H6I4Na2O5 pubchem.props.Molecular Formula C20H6I4O5.2Na also held chebi.basic_property_values.generalized_empirical_formula	C20H6I4O5.2Na erythrosin B 0.51 16423-68-0 supplied InChI2D key string, InChI2D string, Molecular formula, Molecular mass, Monoisotopic mass, SMILES string, a cross-reference
Etidronate disodium	C2H6Na2O7P2	C2H6Na2O7P2 pubchem.props.Molecular Formula C2H6O7P2.2Na also held chebi.basic_property_values.generalized_empirical_formula	C2H6O7P2.2Na etidronate disodium 0.53 7414-83-7 supplied InChI2D key string, Molecular formula, Molecular mass, Monoisotopic mass, a cross-reference

A pair is listed when its similarity falls below 0.55. Stereoisomers share a formula and score 1.0; lithium against lithium hydride scores about 0.5.