id int64 1 8.57k | inchikey stringlengths 27 27 | canonical_smiles stringlengths 1 325 | common_name stringlengths 4 292 ⌀ | synonyms_list stringlengths 2 353k | theoretical_properties stringlengths 2 365 | physical_properties stringlengths 2 970 | descriptions stringlengths 67 5.91k |
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1 | QGZKDVFQNNGYKY-UHFFFAOYSA-N | N | ammonia | ["ammonia", "azane", "7664-41-7", "Ammonia gas", "Nitro-sil", "Ammonia anhydrous", "Ammonia, anhydrous", "Anhydrous ammonia", "Ammoniak", "Liquid Ammonia", "AM-Fol", "ammoniac", "Aqueous ammonia", "Refrigerent R717", "amoniaco", "Ammoniaca", "Amoniak", "R 717", "R 717 (ammonia)", "Aqua ammonia", "Ammonia inhalant", "Am... | {"molecular_formula": "H3N", "molecular_weight": "17.031 g/mol", "exact_mass": "17.026549100 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 1, "hydrogen_bond_acceptor_count": 1, "rotatable_bond_count": 0, "heavy_atom_count": 1, "topological_polar_surface_area": "1 \u00c5\u00b2", "isotope_atom_count": 0, "cova... | {"physical_state": "Colorless gas", "color": "Colorless gas", "odor": "Sharp, cloying, repellent", "boiling_point": "-28.03 \u00b0F at 760 mmHg (EPA, 1998)", "melting_point": "-107.9 \u00b0F (EPA, 1998)", "density": "0.6818 at -28.03 \u00b0F (EPA, 1998) - Less dense than water; will float", "solubility": "34 % (NIOSH, ... | {"pubchem": "Ammonia is an azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms. It has a role as a NMR chemical shift reference compound, a metabolite, a neurotoxin, a nucleophilic reagent, a mouse metabolite, an EC 3.5.1.4 (amidase) inhibitor and a refrigerant. It is a gas molecular... |
2 | BSYNRYMUTXBXSQ-UHFFFAOYSA-N | O=C(O)c1c(OC(=O)C)cccc1 | aspirin | ["aspirin", "ACETYLSALICYLIC ACID", "50-78-2", "2-Acetoxybenzoic acid", "2-(Acetyloxy)benzoic acid", "Acylpyrin", "O-Acetylsalicylic acid", "o-Acetoxybenzoic acid", "Acenterine", "Acetophen", "Ecotrin", "Salicylic acid acetate", "Acetosalin", "Polopiryna", "Aspirdrops", "Pharmacin", "Premaspin", "Salcetogen", "Aceticyl... | {"molecular_formula": "C9H8O4", "molecular_weight": "180.16 g/mol", "exact_mass": "180.04225873 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 1, "hydrogen_bond_acceptor_count": 4, "rotatable_bond_count": 3, "heavy_atom_count": 13, "topological_polar_surface_area": "63.6 \u00c5\u00b2", "isotope_atom_count": 0... | {"physical_state": "Monoclinic tablets or needle-like crystals", "color": "Monoclinic tablets or needle-like crystals", "odor": "Odorless, but in moist air it is gradually hydrolyzed and acquires odor of acetic acid", "boiling_point": "284 \u00b0F at 760 mmHg (decomposes) (NTP, 1992)", "melting_point": "275 \u00b0F (NT... | {"pubchem": "Aspirin can cause developmental toxicity and female reproductive toxicity according to an independent committee of scientific and health experts.", "chebi": "A member of the class of benzoic acids that is salicylic acid in which the hydrogen that is attached to the phenolic hydroxy group has been replaced ... |
3 | HSFWRNGVRCDJHI-UHFFFAOYSA-N | C#C | ACETYLENE | ["ACETYLENE", "Ethyne", "Narcylen", "Ethine", "Acetylen", "Vinylene", "74-86-2", "OC7TV75O83", "DTXSID6026379", "CHEBI:27518", "acetylene;ethyne", "RefChem:109145", "DTXCID906379", "200-816-9", "Azetylen", "C2H2", "Ethin", "CH#CH", "HC#CH", "ACETYLENE (1,2-13C2)", "ACETYLENE (D1)", "[CH(CH)]", "Ethenylene", "HSDB 166",... | {"molecular_formula": "C2H2", "molecular_weight": "26.04 g/mol", "exact_mass": "26.0156500638 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 0, "hydrogen_bond_acceptor_count": 0, "rotatable_bond_count": 0, "heavy_atom_count": 2, "topological_polar_surface_area": null, "isotope_atom_count": 0, "covalently_bond... | {"physical_state": "Colorless gas ... [Note: Shipped under pressure dissolved in acetone]", "color": "Colorless gas ... [Note: Shipped under pressure dissolved in acetone]", "odor": "Not unpleasant odor unless impure (due to phosphine)", "boiling_point": "-119 \u00b0F at 760 mmHg (USCG, 1999)", "melting_point": "-119 \... | {"pubchem": "Acetylene is a gas molecular entity, an alkyne and a terminal acetylenic compound.", "chebi": null, "chembl": "ETHYNE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.", "wikipedia": "Acetylene (systematic name: ethyne) is a chemical compound with the f... |
4 | CIWBSHSKHKDKBQ-JLAZNSOCSA-N | O=C1O[C@H]([C@@H](O)CO)C(=C1O)O | l-ascorbic acid | ["l-ascorbic acid", "ascorbic acid", "vitamin C", "50-81-7", "L(+)-Ascorbic acid", "Ascoltin", "Ascorbicap", "Cevitamic acid", "Allercorb", "Ascorbajen", "Ascorin", "Ascorteal", "Ascorvit", "Cantaxin", "Cebicure", "Cegiolan", "Ceglion", "Cenetone", "Cergona", "Cetemican", "Cevatine", "Redoxon", "Viscorin", "Vitacimin",... | {"molecular_formula": "C6H8O6", "molecular_weight": "176.12 g/mol", "exact_mass": "176.03208797 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 4, "hydrogen_bond_acceptor_count": 6, "rotatable_bond_count": 2, "heavy_atom_count": 12, "topological_polar_surface_area": "107 \u00c5\u00b2", "isotope_atom_count": 0,... | {"physical_state": "Crystals (usually plates, sometimes needles, monoclinic system)", "color": "Crystals (usually plates, sometimes needles, monoclinic system)", "odor": "Odorless", "boiling_point": null, "melting_point": "374 to 378 \u00b0F (decomposes) (NTP, 1992)", "density": "1.65 (NTP, 1992) - Denser than water; w... | {"pubchem": "L-ascorbic acid is the L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate. It has a role as a geroprotector, a coenzyme, a cofactor, a flour treatment agent, a plant metabolite, a food antioxidant, a food colour retention agent and a skin lightening agent. It is a vitamin C and an ascorbic aci... |
5 | CIWBSHSKHKDKBQ-SZSCBOSDSA-N | O=C1OC([C@@H](O)CO)C(=C1O)O | ascobic-acid | ["ascobic-acid", "SCHEMBL679585", "AKOS015960763", "AC-12290"] | {"molecular_formula": "C6H8O6", "molecular_weight": "176.12 g/mol", "exact_mass": "176.03208797 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 4, "hydrogen_bond_acceptor_count": 6, "rotatable_bond_count": 2, "heavy_atom_count": 12, "topological_polar_surface_area": "107 \u00c5\u00b2", "isotope_atom_count": 0,... | {} | {"pubchem": null, "chebi": "The <small>L</small>-enantiomer of ascorbic acid and conjugate acid of <small>L</small>-ascorbate.", "chembl": null, "wikipedia": null} |
6 | KWTSXDURSIMDCE-UHFFFAOYSA-N | NC(Cc1ccccc1)C | AMPHETAMINE | ["AMPHETAMINE", "Amfetamine", "1-phenylpropan-2-amine", "dl-Amphetamine", "1-Phenyl-2-aminopropane", "Desoxynorephedrine", "Norephedrane", "300-62-9", "Elastonon", "Fenopromin", "Phenedrine", "beta-Aminopropylbenzene", "Propisamine", "Psychedrine", "Raphetamine", "Rhinalator", "Simpatedrin", "Sympatedrine", "Actedron",... | {"molecular_formula": "C9H13N", "molecular_weight": "135.21 g/mol", "exact_mass": "135.104799419 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 1, "hydrogen_bond_acceptor_count": 1, "rotatable_bond_count": 2, "heavy_atom_count": 10, "topological_polar_surface_area": "26 \u00c5\u00b2", "isotope_atom_count": 0,... | {"physical_state": "Mobile liquid", "color": "Mobile liquid", "odor": "Amine odor", "boiling_point": "392 to 397 \u00b0F at 760 mmHg (EPA, 1998)", "melting_point": null, "density": "0.913 at 77 \u00b0F (EPA, 1998) - Less dense than water; will float", "solubility": "Moderate solubility", "flash_point": "80 \u00b0F (EPA... | {"pubchem": "1-phenylpropan-2-amine is a primary amine that is isopropylamine in which a hydrogen attached to one of the methyl groups has been replaced by a phenyl group.", "chebi": "A primary amine that is isopropylamine in which a hydrogen attached to one of the methyl groups has been replaced by a phenyl group.", "... |
7 | IAOZJIPTCAWIRG-QWRGUYRKSA-N | O=C(OC)[C@@H](NC(=O)[C@@H](N)CC(=O)O)Cc1ccccc1 | aspartame | ["aspartame", "22839-47-0", "Nutrasweet", "Asp-phe-ome", "Aspartam", "Aspartamo", "Sweet dipeptide", "L-Aspartyl-L-phenylalanine methyl ester", "Aspartamum", "Dipeptide sweetener", "Equal", "Methyl aspartylphenylalanate", "Aspartylphenylalanine methyl ester", "Pal Sweet", "Sladex", "Zero-cal", "SC-18862", "Aspartame (e... | {"molecular_formula": "C14H18N2O5", "molecular_weight": "294.30 g/mol", "exact_mass": "294.12157168 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 3, "hydrogen_bond_acceptor_count": 6, "rotatable_bond_count": 8, "heavy_atom_count": 21, "topological_polar_surface_area": "119 \u00c5\u00b2", "isotope_atom_count"... | {"physical_state": "Colorless needles from water", "color": "Colorless needles from water", "odor": "Odorless", "boiling_point": null, "melting_point": "about 190 and 245-247", "density": null, "solubility": "The solubility of aspartame in water is dependent on pH and temperature, the maximum solubility is reached at p... | {"pubchem": "Aspartame is a dipeptide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of methyl L-phenylalaninate. Commonly used as an artificial sweetener. It has a role as a micronutrient, a xenobiotic, a sweetening agent, a nutraceutical, an EC 3.1.3.1 (alkaline pho... |
8 | CSDTZUBPSYWZDX-UHFFFAOYSA-N | O=NOCCCCC | Pentyl nitrite | ["Pentyl nitrite", "463-04-7", "n-Amyl nitrite", "n-Pentyl nitrite", "Nitrous acid, pentyl ester", "Pentyl alcohol, nitrite", "H2HUX79FYK", "DTXSID3024522", "DTXCID804522", "CHEBI:55344", "RefChem:1094570", "207-332-7", "MFCD00036132", "Pentylnitrite", "nitrous acid pentyl ester", "CCRIS 763", "EINECS 207-332-7", "UNII... | {"molecular_formula": "C5H11NO2", "molecular_weight": "117.15 g/mol", "exact_mass": "117.078978594 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 0, "hydrogen_bond_acceptor_count": 3, "rotatable_bond_count": 4, "heavy_atom_count": 8, "topological_polar_surface_area": "38.7 \u00c5\u00b2", "isotope_atom_count":... | {"physical_state": "Yellowish liquid", "color": "Yellowish liquid", "odor": "Peculiar ethereal, fruity odor", "boiling_point": "104.5 \u00b0C", "melting_point": null, "density": "0.8817 g/cu cm at 20 \u00b0C", "solubility": "Slightly soluble in water", "flash_point": null, "vapor_pressure": "3.97 mm Hg at 25 \u00b0C"} | {"pubchem": "N-pentyl nitrite is a nitrite ester having n-pentyl as the alkyl group. It has a role as a vasodilator agent.", "chebi": "A nitrite ester having n-pentyl as the alkyl group.", "chembl": "Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.... |
9 | XUCIJNAGGSZNQT-JHSLDZJXSA-N | O1[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)O | amygdalin | ["amygdalin", "29883-15-6", "(R)-Amygdalin", "D-Amygdalin", "(R)-Laenitrile", "(R)-Amygdaloside", "R-Amygdalin", "NSC-15780", "D(-)-Mandelonitrile-beta-D-gentiobioside", "D-Mandelonitrile-beta-D-glucosido-6-beta-D-glucoside", "214UUQ9N0H", "NSC 15780", "Glucoprunasin", "CHEBI:17019", "DTXSID00897159", "(-)-D-mandelonit... | {"molecular_formula": "C20H27NO11", "molecular_weight": "457.4 g/mol", "exact_mass": "457.15841068 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 7, "hydrogen_bond_acceptor_count": 12, "rotatable_bond_count": 7, "heavy_atom_count": 32, "topological_polar_surface_area": "202 \u00c5\u00b2", "isotope_atom_count"... | {"physical_state": null, "color": null, "odor": null, "boiling_point": null, "melting_point": "223-226 \u00b0C", "density": null, "solubility": "VERY SOL IN HOT WATER; SLIGHTLY SOL IN ALCOHOL; INSOL IN ETHER, CHLOROFORM; SOL IN HOT ALCOHOL", "flash_point": null, "vapor_pressure": null} | {"pubchem": "(R)-amygdalin is an amygdalin in which the stereocentre on the cyanohydrin function has R-configuration. It has a role as an antineoplastic agent, an apoptosis inducer and a plant metabolite. It is functionally related to a (R)-mandelonitrile.", "chebi": "An amygdalin in which the stereocentre on the cyano... |
10 | XUCIJNAGGSZNQT-SWRVSKMJSA-N | O1[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)O | Amygdaloside | ["Amygdaloside", "96420-61-0", "C20H27NO11", "2-phenyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile", "2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hyd... | {"molecular_formula": "C20H27NO11", "molecular_weight": "457.4 g/mol", "exact_mass": "457.15841068 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 7, "hydrogen_bond_acceptor_count": 12, "rotatable_bond_count": 7, "heavy_atom_count": 32, "topological_polar_surface_area": "202 \u00c5\u00b2", "isotope_atom_count"... | {} | {"pubchem": "Amygdalin is a cyanogenic glycoside, a gentiobioside and a disaccharide derivative. It has a role as a plant metabolite. It is functionally related to a prunasin.", "chebi": null, "chembl": "VITAMIN B17 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase."... |
11 | BVKZGUZCCUSVTD-UHFFFAOYSA-M | O=C(O)[O-] | bicarbonate | ["bicarbonate", "Hydrogen carbonate", "Bicarbonate ion", "71-52-3", "Hydrogencarbonate", "Carbonate, hydrogen", "HCO3-", "Monohydrogen carbonate", "Bicarbonate ions", "Acid carbonate", "UNII-HN1ZRA3Q20", "HN1ZRA3Q20", "Hydrogen carbonate ion", "hydrogencarbonate(1-)", "HCO3", "hydrogentrioxocarbonate(IV)", "hydrogentri... | {"molecular_formula": "CHO3-", "molecular_weight": "61.017 g/mol", "exact_mass": "60.992568890 g/mol", "formal_charge": -1, "hydrogen_bond_donor_count": 1, "hydrogen_bond_acceptor_count": 3, "rotatable_bond_count": 0, "heavy_atom_count": 4, "topological_polar_surface_area": "60.4 \u00c5\u00b2", "isotope_atom_count": 0,... | {} | {"pubchem": "Hydrogencarbonate is the carbon oxoanion resulting from the removal of a proton from carbonic acid. It has a role as a cofactor, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a conjugate base of a carbonic acid. It is a conjugate aci... |
12 | WPYMKLBDIGXBTP-UHFFFAOYSA-N | O=C(O)c1ccccc1 | benzoic acid | ["benzoic acid", "65-85-0", "Dracylic acid", "benzenecarboxylic acid", "Benzeneformic acid", "Carboxybenzene", "phenylformic acid", "Benzenemethanoic acid", "Phenylcarboxylic acid", "Retardex", "Retarder BA", "Tenn-Plas", "Salvo liquid", "Benzoesaeure GK", "Benzoesaeure GV", "Solvo powder", "Acide benzoique", "Benzoic ... | {"molecular_formula": "C7H6O2", "molecular_weight": "122.12 g/mol", "exact_mass": "122.036779430 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 1, "hydrogen_bond_acceptor_count": 2, "rotatable_bond_count": 1, "heavy_atom_count": 9, "topological_polar_surface_area": "37.3 \u00c5\u00b2", "isotope_atom_count": 0... | {"physical_state": "Monoclinic tablets, plates, leaflets", "color": "Monoclinic tablets, plates, leaflets", "odor": "Odorless or with a slight benzaldehyde odor", "boiling_point": "480 \u00b0F at 760 mmHg (NTP, 1992)", "melting_point": "252.3 \u00b0F (NTP, 1992)", "density": "1.316 at 82.4 \u00b0F (USCG, 1999) - Denser... | {"pubchem": "Benzoic acid is a compound comprising a benzene ring core carrying a carboxylic acid substituent. It has a role as an EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor, an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an antimicrobial food preservative, a plant metabolite, a human xenobiotic metaboli... |
13 | CURLTUGMZLYLDI-UHFFFAOYSA-N | O=C=O | carbon dioxide | ["carbon dioxide", "carbonic anhydride", "124-38-9", "carbonic acid gas", "Carbonic acid anhydride", "methanedione", "Carbonica", "Kohlendioxyd", "Carbon oxide, di-", "Kohlensaure", "Khladon 744", "After-damp", "AER Fixus", "Anhydride carbonique", "Dioxido de carbono", "Dioxyde de carbone", "Carbon oxide (CO2)", "R 744... | {"molecular_formula": "CO2", "molecular_weight": "44.009 g/mol", "exact_mass": "43.989829239 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 0, "hydrogen_bond_acceptor_count": 2, "rotatable_bond_count": 0, "heavy_atom_count": 3, "topological_polar_surface_area": "34.1 \u00c5\u00b2", "isotope_atom_count": 0, "c... | {"physical_state": "Colorless gas", "color": "Colorless gas", "odor": "Odorless", "boiling_point": "Sublimes (NIOSH, 2024)", "melting_point": "-109.3 \u00b0F (USCG, 1999)", "density": "1.56 at -110.2 \u00b0F (USCG, 1999) - Denser than water; will sink", "solubility": "0.2 % at 77 \u00b0F (NIOSH, 2024)", "flash_point"... | {"pubchem": "Carbon dioxide is a one-carbon compound with formula CO2 in which the carbon is attached to each oxygen atom by a double bond. A colourless, odourless gas under normal conditions, it is produced during respiration by all animals, fungi and microorganisms that depend directly or indirectly on living or deca... |
14 | XFXPMWWXUTWYJX-UHFFFAOYSA-N | N#[C-] | cyanide | ["cyanide", "CYANIDE ION", "Isocyanide", "57-12-5", "Cyanide anion", "Nitrile anion", "Cyanide ions", "Cyanide(1-) ion", "iminomethanide", "Cyanide(1-)", "Cyanure", "Carbon nitride ion (CN1-)", "Prussiate", "OXN4E7L11K", "DTXSID6023991", "CHEBI:17514", "HYDROCYANIC ACID, ION(1-)", "methylidyneazanidyl", "RefChem:108235... | {"molecular_formula": "CN-", "molecular_weight": "26.017 g/mol", "exact_mass": "26.003074004 g/mol", "formal_charge": -1, "hydrogen_bond_donor_count": 0, "hydrogen_bond_acceptor_count": 2, "rotatable_bond_count": 0, "heavy_atom_count": 2, "topological_polar_surface_area": "23.8 \u00c5\u00b2", "isotope_atom_count": 0, "... | {"physical_state": null, "color": null, "odor": null, "boiling_point": null, "melting_point": null, "density": null, "solubility": null, "flash_point": null, "vapor_pressure": null} | {"pubchem": "Cyanide is a pseudohalide anion that is the conjugate base of hydrogen cyanide. It has a role as an EC 1.9.3.1 (cytochrome c oxidase) inhibitor. It is a conjugate base of a hydrogen cyanide and a hydrogen isocyanide.", "chebi": "A pseudohalide anion that is the conjugate base of hydrogen cyanide.", "chembl... |
15 | BVKZGUZCCUSVTD-UHFFFAOYSA-L | O=C([O-])[O-] | carbonate | ["carbonate", "CARBONATE ION", "3812-32-6", "Carbonate ions", "Karbonat", "UNII-7UJQ5OPE7D", "7UJQ5OPE7D", "trioxidocarbonate(2-)", "CO3(2-)", "CHEBI:41609", "DTXSID70872973", "CO3", "(CO3)(2-)", "[CO3](2-)", "RefChem:6627", "DTXCID90820491", "Carbonates", "CARBONATE [WHO-DD]", "CHEMBL180485", "BDBM26987", "STL264244",... | {"molecular_formula": "CO3-2", "molecular_weight": "60.009 g/mol", "exact_mass": "59.984743858 g/mol", "formal_charge": -2, "hydrogen_bond_donor_count": 0, "hydrogen_bond_acceptor_count": 3, "rotatable_bond_count": 0, "heavy_atom_count": 4, "topological_polar_surface_area": "63.2 \u00c5\u00b2", "isotope_atom_count": 0,... | {} | {"pubchem": "Carbonate is a carbon oxoanion. It is a conjugate base of a hydrogencarbonate.", "chebi": null, "chembl": null, "wikipedia": "A carbonate is a salt of carbonic acid, (H2CO3), characterized by the presence of the carbonate ion, a polyatomic ion with the formula CO2\u22123. The word \"carbonate\" may also re... |
16 | OPTASPLRGRRNAP-UHFFFAOYSA-N | O=c1nccc([nH]1)N | cytosine | ["cytosine", "71-30-7", "4-Amino-2-hydroxypyrimidine", "4-aminopyrimidin-2(1H)-one", "Cytosinimine", "2(1H)-Pyrimidinone, 4-amino-", "4-Amino-2(1H)-pyrimidinone", "6-amino-1H-pyrimidin-2-one", "DTXSID4044456", "NSC-27787", "8J337D1HZY", "CHEBI:16040", "4-amino-3h-pyrimidin-2-one", "DTXCID2024456", "NSC27787", "6-amino-... | {"molecular_formula": "C4H5N3O", "molecular_weight": "111.10 g/mol", "exact_mass": "111.043261792 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 2, "hydrogen_bond_acceptor_count": 2, "rotatable_bond_count": 0, "heavy_atom_count": 8, "topological_polar_surface_area": "67.5 \u00c5\u00b2", "isotope_atom_count": ... | {"physical_state": null, "color": null, "odor": null, "boiling_point": null, "melting_point": "> 300 \u00b0C", "density": null, "solubility": "8.0 mg/mL", "flash_point": null, "vapor_pressure": "0.00109 [mmHg]"} | {"pubchem": "Cytosine is an aminopyrimidine that is pyrimidin-2-one having the amino group located at position 4. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a pyrimidine nucleobase, a pyrimidone and an aminopyrimidine.", "cheb... |
17 | UGFAIRIUMAVXCW-UHFFFAOYSA-N | [O+]#[C-] | carbon monoxide | ["carbon monoxide", "carbon monooxide", "Carbonic oxide", "Carbon oxide (CO)", "630-08-0", "carbon(II) oxide", "Exhaust gas", "Flue gas", "monoxide", "Kohlenmonoxid", "Koolmonoxyde", "Kohlenoxyd", "Wegla tlenek", "Oxyde de carbone", "Carbone (oxyde de)", "Carboneum oxygenisatum", "Carbonio (ossido di)", "DTXSID5027273"... | {"molecular_formula": "CO", "molecular_weight": "28.010 g/mol", "exact_mass": "27.994914619 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 0, "hydrogen_bond_acceptor_count": 1, "rotatable_bond_count": 0, "heavy_atom_count": 2, "topological_polar_surface_area": "1 \u00c5\u00b2", "isotope_atom_count": 0, "coval... | {"physical_state": "Colorless gas [Note: Shipped as a nonliquefied or liquefied compressed gas].", "color": "Colorless gas [Note: Shipped as a nonliquefied or liquefied compressed gas].", "odor": "Odorless", "boiling_point": "-312.7 \u00b0F at 760 mmHg (USCG, 1999)", "melting_point": "-326 \u00b0F (USCG, 1999)", "densi... | {"pubchem": "Carbon Monoxide can cause developmental toxicity according to an independent committee of scientific and health experts.", "chebi": "A one-carbon compound in which the carbon is joined only to a single oxygen. It is a colourless, odourless, tasteless, toxic gas.", "chembl": "CARBON MONOXIDE is a small mole... |
18 | HVYWMOMLDIMFJA-DPAQBDIFSA-N | O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H]([C@@H](CCCC(C)C)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1 | cholesterol | ["cholesterol", "57-88-5", "Cholesterin", "Cholest-5-en-3beta-ol", "Cholesteryl alcohol", "Dythol", "Cordulan", "Dusoline", "Dusoran", "Cholesterine", "Cholestrin", "Cholestrol", "Hydrocerin", "Lidinite", "Kathro", "Lanol", "Super hartolan", "Lidinit", "Cholesterol base H", "Nimco cholesterol base H", "(-)-Cholesterol"... | {"molecular_formula": "C27H46O", "molecular_weight": "386.7 g/mol", "exact_mass": "386.354866087 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 1, "hydrogen_bond_acceptor_count": 1, "rotatable_bond_count": 5, "heavy_atom_count": 28, "topological_polar_surface_area": "20.2 \u00c5\u00b2", "isotope_atom_count": ... | {"physical_state": "White or faintly yellow pearly granules or crystals", "color": "White or faintly yellow pearly granules or crystals", "odor": "Almost odorless", "boiling_point": null, "melting_point": null, "density": "1.067 @ 20 \u00b0C/4 \u00b0C", "solubility": null, "flash_point": null, "vapor_pressure": "VP: 0.... | {"pubchem": "Cholesterol is a cholestanoid consisting of cholestane having a double bond at the 5,6-position as well as a 3beta-hydroxy group. It has a role as a mouse metabolite, a human metabolite, a Daphnia galeata metabolite and an algal metabolite. It is a C27-steroid, a 3beta-hydroxy-Delta(5)-steroid, a 3beta-ste... |
19 | RYYVLZVUVIJVGH-UHFFFAOYSA-N | O=c1n(c(=O)c2n(C)cnc2n1C)C | caffeine | ["caffeine", "58-08-2", "Guaranine", "1,3,7-Trimethylxanthine", "Methyltheobromine", "Theine", "Thein", "Cafeina", "Caffein", "Cafipel", "Koffein", "Mateina", "Alert-pep", "Coffeine", "Anhydrous caffeine", "Refresh'n", "Caffedrine", "Vivarin", "Stim", "No-Doz", "Cafamil", "Cafecon", "Caffine", "Dexitac", "Nodaca", "7-M... | {"molecular_formula": "C8H10N4O2", "molecular_weight": "194.19 g/mol", "exact_mass": "194.08037557 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 0, "hydrogen_bond_acceptor_count": 3, "rotatable_bond_count": 0, "heavy_atom_count": 14, "topological_polar_surface_area": "58.4 \u00c5\u00b2", "isotope_atom_count"... | {"physical_state": "White, prismatic crystals", "color": "White, prismatic crystals", "odor": "Odorless", "boiling_point": "352 \u00b0F at 760 mmHg (sublimes) (NTP, 1992)", "melting_point": "460 \u00b0F (NTP, 1992)", "density": "1.23 at 64 \u00b0F (NTP, 1992) - Denser than water; will sink", "solubility": "10 to 50 mg/... | {"pubchem": "Caffeine is a trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. It has a role as a geroprotector, a mutagen, a central nervous system stimulant, a psychotropic drug, a diuretic, a xenobiotic, an EC 3.1.4.* (ph... |
20 | FFGPTBGBLSHEPO-UHFFFAOYSA-N | O=C(N1c2c(C=Cc3c1cccc3)cccc2)N | carbamazepine | ["carbamazepine", "298-46-4", "Tegretol", "5H-Dibenz[b,f]azepine-5-carboxamide", "Finlepsin", "Tegretal", "Biston", "Carbamazepen", "Equetro", "Telesmin", "Carbazepine", "Timonil", "Carbamezepine", "Karbamazepin", "Carbatrol", "Neurotol", "Stazepine", "Epitol", "Carbamazepin", "Tegretol-Xr", "Teril", "Geigy 32883", "Ca... | {"molecular_formula": "C15H12N2O", "molecular_weight": "236.27 g/mol", "exact_mass": "236.094963011 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 1, "hydrogen_bond_acceptor_count": 1, "rotatable_bond_count": 0, "heavy_atom_count": 18, "topological_polar_surface_area": "46.3 \u00c5\u00b2", "isotope_atom_count... | {"physical_state": "Crystals from absolute ethanol and benzene", "color": "Crystals from absolute ethanol and benzene", "odor": null, "boiling_point": "399.6\u00b145.0", "melting_point": "189-192", "density": null, "solubility": "Sol in alcohol, acetone, propylene glycol; practically insol in water", "flash_point": nul... | {"pubchem": "Carbamazepine can cause developmental toxicity according to state or federal government labeling requirements.", "chebi": "A dibenzoazepine that is 5<em>H</em>-dibenzo[<em>b</em>,<em>f</em>]azepine carrying a carbamoyl substituent at the azepine nitrogen, used as an anticonvulsant.", "chembl": "CARBAMAZEPI... |
21 | XTFIVUDBNACUBN-UHFFFAOYSA-N | O=[N+]([O-])N1CN([N+](=O)[O-])CN(C1)[N+](=O)[O-] | CYCLONITE | ["CYCLONITE", "Hexogen", "Cyclotrimethylenetrinitramine", "121-82-4", "Hexahydro-1,3,5-trinitro-1,3,5-triazine", "Geksogen", "Trimethylenetrinitramine", "Hexogen 5W", "Heksogen", "Hexogeen", "Hexogen (Explosive)", "1,3,5-Trinitro-1,3,5-triazacyclohexane", "Trimethyleentrinitramine", "Cyclotrimethylenenitramine", "Cyklo... | {"molecular_formula": "C3H6N6O6", "molecular_weight": "222.12 g/mol", "exact_mass": "222.03488193 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 0, "hydrogen_bond_acceptor_count": 9, "rotatable_bond_count": 0, "heavy_atom_count": 15, "topological_polar_surface_area": "147 \u00c5\u00b2", "isotope_atom_count": ... | {"physical_state": "White, crystalline powder", "color": "White, crystalline powder", "odor": null, "boiling_point": "276-280 \u00b0C", "melting_point": "401 \u00b0F (NIOSH, 2024)", "density": "1.82 (NIOSH, 2024) - Denser than water; will sink", "solubility": "Insoluble (NIOSH, 2024)", "flash_point": "Explodes (NIOSH, ... | {"pubchem": "1,3,5-trinitro-1,3,5-triazinane is an N-nitro compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is widely used in both industrial and military explosives. It has a role as an explosive. It is a member of 1,3,5-triazinanes ... |
22 | ZPUCINDJVBIVPJ-LJISPDSOSA-N | O=C(O[C@@H]1[C@H](C(=O)OC)[C@@H]2N(C)[C@H](C1)CC2)c3ccccc3 | cocaine | ["cocaine", "Benzoylmethylecgonine", "Neurocaine", "L-Cocaine", "Kokain", "Cocain", "(-)-Cocaine", "Cocaina", "beta-Cocain", "Methyl Benzoylecgonine", "cocainum", "Eritroxilina", "Erytroxylin", "Bernies", "Kokayeen", "Burese", "Corine", "Kokan", "Dama blanca", "l-Cocain", "50-36-2", "Pimp's drug", "White girl or lady",... | {"molecular_formula": "C17H21NO4", "molecular_weight": "303.35 g/mol", "exact_mass": "303.14705815 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 0, "hydrogen_bond_acceptor_count": 5, "rotatable_bond_count": 5, "heavy_atom_count": 22, "topological_polar_surface_area": "55.8 \u00c5\u00b2", "isotope_atom_count"... | {"physical_state": "Colorless to white crystals or white powder", "color": "Colorless to white crystals or white powder", "odor": null, "boiling_point": "BP: 187 \u00b0C at 0.1 mm Hg", "melting_point": null, "density": null, "solubility": null, "flash_point": null, "vapor_pressure": "0.00000019 [mmHg]"} | {"pubchem": "Cocaine can cause developmental toxicity and female reproductive toxicity according to an independent committee of scientific and health experts.", "chebi": "A tropane alkaloid obtained from leaves of the South American shrub <em>Erythroxylon coca</em>.", "chembl": "COCAINE is a small molecule listed in th... |
23 | FMGSKLZLMKYGDP-USOAJAOKSA-N | O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)CC2)CC1)C | Dehydroepiandrosterone | ["Dehydroepiandrosterone", "DHEA", "PRASTERONE", "53-43-0", "Dehydroisoandrosterone", "Androstenolone", "Diandron", "3beta-hydroxyandrost-5-en-17-one", "17-Hormoforin", "Intrarosa", "Prasterona", "3-beta-Hydroxy-5-androsten-17-one", "Prasteronum", "Vaginorm", "5,6-Dehydroisoandrosterone", "Biolaif", "EM-760", "NSC-9896... | {"molecular_formula": "C19H28O2", "molecular_weight": "288.4 g/mol", "exact_mass": "288.208930132 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 1, "hydrogen_bond_acceptor_count": 2, "rotatable_bond_count": 0, "heavy_atom_count": 21, "topological_polar_surface_area": "37.3 \u00c5\u00b2", "isotope_atom_count":... | {"physical_state": null, "color": null, "odor": null, "boiling_point": null, "melting_point": "140-141 \u00b0C", "density": null, "solubility": null, "flash_point": null, "vapor_pressure": null} | {"pubchem": "Dehydroepiandrosterone is an androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands. It has a role as an androgen, a mouse metabolite and a human metabolite. It is a 3be... |
24 | VGGSQFUCUMXWEO-UHFFFAOYSA-N | C=C | ETHYLENE | ["ETHYLENE", "Ethene", "Acetene", "Elayl", "Olefiant gas", "74-85-1", "Athylen", "Etileno", "Liquid ethylene", "Bicarburretted hydrogen", "DTXSID1026378", "91GW059KN7", "CHEBI:18153", "RefChem:6430", "DTXCID605931", "200-815-3", "682-561-7", "Caswell No. 436", "Ethylene, pure", "C2H4", "Aethylen", "HSDB 168", "Aethen",... | {"molecular_formula": "C2H4", "molecular_weight": "28.05 g/mol", "exact_mass": "28.0313001276 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 0, "hydrogen_bond_acceptor_count": 0, "rotatable_bond_count": 0, "heavy_atom_count": 2, "topological_polar_surface_area": null, "isotope_atom_count": 0, "covalently_bond... | {"physical_state": "Colorless gas", "color": "Colorless gas", "odor": "Sweet", "boiling_point": "-154.7 \u00b0F at 760 mmHg (USCG, 1999)", "melting_point": "-272.4 \u00b0F (USCG, 1999)", "density": "0.569 at -154.84 \u00b0F (USCG, 1999) - Less dense than water; will float", "solubility": "In water, 131 mg/L at 25 \u00b... | {"pubchem": "Ethene is a gas molecular entity and an alkene. It has a role as a plant hormone and a refrigerant.", "chebi": null, "chembl": "ETHYLENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.", "wikipedia": "Ethylene (IUPAC name: ethene) is a hydrocarbon which has the f... |
25 | SHXWCVYOXRDMCX-UHFFFAOYSA-N | O1c2c(ccc(c2)CC(NC)C)OC1 | MDMA | ["MDMA", "Ecstasy", "3,4-methylenedioxymethamphetamine", "Midomafetamine", "42542-10-9", "Methylenedioxymethamphetamine", "DL-(3,4-Methylenedioxy)methamphetamine", "N-METHYL-3,4-METHYLENEDIOXYAMPHETAMINE", "(RS)-3,4-(methylenedioxy)methamphetamine", "N,alpha-Dimethyl-1,3-benzodioxole-5-ethanamine", "1-(1,3-benzodioxol-... | {"molecular_formula": "C11H15NO2", "molecular_weight": "193.24 g/mol", "exact_mass": "193.110278721 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 1, "hydrogen_bond_acceptor_count": 3, "rotatable_bond_count": 3, "heavy_atom_count": 14, "topological_polar_surface_area": "30.5 \u00c5\u00b2", "isotope_atom_count... | {"physical_state": "Oil", "color": "Oil", "odor": null, "boiling_point": "BP: 100-110 \u00b0C at 0.4 mmHg", "melting_point": null, "density": null, "solubility": null, "flash_point": null, "vapor_pressure": null} | {"pubchem": "3,4-methylenedioxymethamphetamine is a member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a 2-(methylamino)propyl group at position 5. It has a role as a neurotoxin. It is a member of amphetamines and a member of benzodioxoles.", "chebi": "A member of the class of benzodioxoles t... |
End of preview. Expand in Data Studio
Sample database row
Common Name : ammonia
SMILES : N
InChIKey : QGZKDVFQNNGYKY-UHFFFAOYSA-N
Synonyms : ['ammonia', 'azane', '7664-41-7', 'Ammonia gas', 'Nitro-sil']
Descriptions:
PubChem: Ammonia is an azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms. It has a role as a NMR chemical shift reference compound, a metabolite, a neurotoxin, a nucleophilic reagent, a mouse metabolite, an EC 3.5.1.4 (amidase) inhibitor and a refrigerant. It is a gas molecular entity, an azane and a mononuclear parent hydride. It is a conjugate base of an ammonium. It is a conjugate acid of an azanide.
ChEBI : An azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms.
ChEMBL : AMMONIA SOLUTION, STRONG is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Wikipedia : Ammonia is an inorganic chemical compound of nitrogen and hydrogen with the formula NH3. A stable binary hydride and the simplest pnictogen hydride, ammonia is a colourless gas with a distinctive pungent smell. It is widely used in fertilizers, refrigerants, explosives, cleaning agents, and is a precursor for numerous chemicals. Renewable ammonia is considered as an important energy carrier in future energy systems. Biologically, it is a common nitrogenous waste, and it contributes significantly to the nutritional needs of terrestrial organisms by serving as a precursor to fertilisers. Around 70% of ammonia produced industrially is used to make fertilisers in various forms and composition, such as urea and diammonium phosphate. Ammonia in pure form is also applied directly into the soil. Ammonia, either directly or indirectly, is also a building block for the synthesis of many chemicals. In many countries, it is classified as an extremely hazardous substance. Ammonia is toxic, causing damage to cells and tissues. For this reason it is excreted by most animals in the urine, in the form of dissolved urea. Ammonia is produced biologically in a process called nitrogen fixation, but even more is generated industrially by the Haber process. The process helped revolutionize agriculture by providing cheap fertilizers. The global industrial production of ammonia in 2021 was 235 million tonnes. Industrial ammonia is transported by road in tankers, by rail in tank wagons, by sea in gas carriers, or in cylinders. Ammonia occurs in nature and has been detected in the interstellar medium. Ammonia boils at −33.34 °C (−28.012 °F) at a pressure of one atmosphere, but the liquid can often be handled in the laboratory without external cooling. Household ammonia or ammonium hydroxide is a solution of ammonia in water.
Physical Properties: { "physical_state": "Colorless gas", "color": "Colorless gas", "odor": "Sharp, cloying, repellent", "boiling_point": "-28.03 °F at 760 mmHg (EPA, 1998)", "melting_point": "-107.9 °F (EPA, 1998)", "density": "0.6818 at -28.03 °F (EPA, 1998) - Less dense than water; will float", "solubility": "34 % (NIOSH, 2024)", "flash_point": "132 °C (270 °F) - closed cup", "vapor_pressure": "400 mmHg at -49.72 °F (EPA, 1998)" }
Theoretical Properties: { "molecular_formula": "H3N", "molecular_weight": "17.031 g/mol", "exact_mass": "17.026549100 g/mol", "formal_charge": 0, "hydrogen_bond_donor_count": 1, "hydrogen_bond_acceptor_count": 1, "rotatable_bond_count": 0, "heavy_atom_count": 1, "topological_polar_surface_area": "1 Ų", "isotope_atom_count": 0, "covalently_bonded_unit_count": 1 }
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