JAZL/ChemGist-CHON huggingface dataset:
Compound: alpha-D-galactose
SMILES: O1[C@H](O)[C@H](O)[C@@H](O)[C@H]([C@H]1CO)O
InChIKey: WQZGKKKJIJFFOK-PHYPRBDBSA-N
Synonyms: alpha-D-galactose, Alpha-D-Galactopyranose, 3646-73-9, DTXSID90189974, I+--D-Galactopyranose, RefChem:936115, GlyTouCan:G09546QO, DTXCID50112465, G09546QO, a-d-galactose, Alpha D-Galactose, (2S,3R,4S,5R,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol, (2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol, 5abp, 8abp, Galactose (NF), C00984, alpha-gal, a-D-galactopyranose, MFCD00066772, D-hexose, (+)-Galactose, Galactose [USAN:NF], UNII-7IOF6H4H77, alphaGal, alpha-galactose, Gal-alpha, alpha-D-Gal, I+/--D-Galactose, 6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetraol, alpha-D-galactopyranoside, alpha-aD-aGalactopyranose, bmse000013, bmse001006, SCHEMBL18314, GTPL4646, orb1710695, SCHEMBL6251128, WQZGKKKJIJFFOK-PHYPRBDBSA-N, BDBM50423644, T0591L, AKOS006283213, D-GALACTOSE .ALPHA.-FORM [MI], SY008815, DB-267063, HY-121370, CS-0081814, D04291, G77020, Q181381, alpha-D-galactose; D-galactose; galactose; ALPHA D-GALACTOSE, InChI=1/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s
Theoretical properties:
molecular_formula: C6H12O6
molecular_weight: 180.16 g/mol
exact_mass: 180.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 170 °C
solubility: 683.0 mg/mL
Descriptions:
pubchem: Alpha-D-galactose is D-Galactopyranose having alpha-configuration at the anomeric centre. It has a role as a mouse metabolite. It is an enantiomer of an alpha-L-galactose.
chebi: <small>D</small>-Galactopyranose having α-configuration at the anomeric centre.
wikipedia: Galactose (, galacto- + -ose,  sometimes abbreviated gal), is a common monosaccharide, i.e. a simple sugar.  It is classified as a reducing hexose, more specifically an aldohexose.  In terms of structure, it is a C-4 epimer of glucose. A white, water-soluble solid, it is about 80‍–‍90% as sweet as glucose and about 65% as sweet as sucrose.
SMILES: O=C(NCc1cc(OC)c(O)cc1)CCCC/C=C/C(C)C
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: CAPSAICIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C(OC1[C@@]2(O)[C@@H](OC)[C@H](O)[C@]3([C@@H]1[C@H]([C@]45[C@@H](OC)C[C@@H](O)[C@@]6(C4[C@H]([C@@H]3[C@H]5N(C6)C)OC)COC)C2)OC(=O)C)c7ccccc7
InChIKey: XUHJBXVYNBQQBD-TUAGUFSPSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Cyclopentadiene
SMILES: C=1C=CCC1
InChIKey: ZSWFCLXCOIISFI-UHFFFAOYSA-N
Synonyms: Cyclopentadiene, 1,3-CYCLOPENTADIENE, cyclopenta-1,3-diene, 542-92-7, Pyropentylene, Pentole, R-Pentine, 5DFH9434HF, DTXSID0027191, DTXCID007191, CHEBI:30664, RefChem:5721, 208-835-4, 26912-33-4, HSDB 2514, EINECS 208-835-4, cyclopentadien, UNII-5DFH9434HF, cyclo pentadiene, cyclo-pentadiene, EC 208-835-4, SCHEMBL9377, CYCLOPENTADIENE [MI], SCHEMBL20737, SCHEMBL20738, SCHEMBL227315, SCHEMBL343437, ghl.PD_Mitscher_leg0.1205, SCHEMBL1274165, SCHEMBL4984672, SCHEMBL7877450, SCHEMBL8416113, SCHEMBL8802218, SCHEMBL8927551, CHEMBL3188826, SCHEMBL16702943, 1,3-CYCLOPENTADIENE [HSDB], Tox21_302134, AKOS025295445, AT31522, NCGC00255341-01, CAS-542-92-7, DB-013019, NS00006170, 1.3-cyclopentadiene pound Dimer form pound(c), Q424390, Q2209035, InChI=1/C5H6/c1-2-4-5-3-1/h1-4H,5H, 54405-19-5
Theoretical properties:
molecular_formula: C5H6
molecular_weight: 66.10 g/mol
exact_mass: 66.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 5
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: MONOMERIC FORM HAS TERPENE ODOR IN VAPOR STATE
boiling_point: 107 °F at 760 mmHg (NIOSH, 2024)
melting_point: -121 °F (NIOSH, 2024)
density: 0.8 (NIOSH, 2024) - Less dense than water; will float
solubility: Insoluble (NIOSH, 2024)
flash_point: 77 °F (NIOSH, 2024)
vapor_pressure: 400 mmHg (NIOSH, 2024)
Descriptions:
pubchem: Cyclopentadiene is a cycloalkadiene.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclopentadiene is an organic compound with the formula C5H6. It is often abbreviated CpH because the cyclopentadienyl anion is abbreviated Cp−.
This colorless liquid has a strong and unpleasant odor. At room temperature, this cyclic diene dimerizes over the course of hours to give dicyclopentadiene via a Diels–Alder reaction. This dimer can be heated to induce thermal cracking and regenerate the monomer through a retro-Diels–Alder reaction 
The compound is mainly used for the production of cyclopentene and its derivatives. It is popularly used as a precursor to the cyclopentadienyl anion (Cp−), an important ligand in cyclopentadienyl complexes in organometallic chemistry.
Compound: 2-Deoxy-D-ribose
SMILES: O=CC[C@H](O)[C@H](O)CO
InChIKey: ASJSAQIRZKANQN-CRCLSJGQSA-N
Synonyms: 2-Deoxy-D-ribose, Thyminose, (3S,4R)-3,4,5-trihydroxypentanal, 2-Deoxy-D-erythro-pentose, D-2-Deoxyribose, 2-Deoxyribose, D-, CHEBI:28816, LSW4H01241, DTXSID70883428, RefChem:581500, GlyTouCan:G18505KX, DTXCID301022959, G18505KX, 208-573-0, 2-Deoxy-D-arabinose, 2-Deoxyribose, 2-Deoxy-erythro-pentose, 2-Deoxy-D-erythropentose, 1724-14-7, MFCD00135904, D-dRib, aldehydo-2-deoxy-D-ribose, Ribose, 2-deoxy-, DL-2-Deoxyribose, Arabinose, 2-deoxy-, D-erythro-2-Deoxypentose, UNII-LSW4H01241, aldehydo-thyminose, 2-deoxy-dl-ribose, EINECS 208-573-0, EINECS 217-028-6, Cladribine Impurity 2, BRN 1721978, AI3-52228, D-2-deoxyribose [MI], D-(-)-2-Deoxyribose, Epitope ID:149165, 2-Deoxy-D-ribose, 97%, SCHEMBL37362, 4-01-00-04181 (Beilstein Handbook Reference), orb1302540, SCHEMBL9811635, DTXSID701015730, CS-M3535, MSK163470, NSC772796, s3101, SBB067136, AKOS016842272, EBC-152295, GS-3029, MD04977, NSC-772796, 2-Deoxy-D-ribose, >=99.0% (TLC), HY-77956, SY023057, CLADRIBINE IMPURITY E [EP IMPURITY], NS00042978, EN300-106817, F14850, Z-1006, F076452, Q27887395, 2-Deoxy-D-ribose, suitable for cell culture, BioReagent, Z1255395325, AB7E0364-402C-426E-A57E-D04E9906FC52
Theoretical properties:
molecular_formula: C5H10O4
molecular_weight: 134.13 g/mol
exact_mass: 134.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-deoxy-D-ribose is a deoxypentose that is D-ribose in which the hydroxy group at position C-2 is replaced by hydrogen. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is functionally related to a D-ribose.
chebi: A deoxypentose that is <small>D</small>-ribose in which the hydroxy group at position C-2 is replaced by hydrogen.
wikipedia: Deoxyribose, or more precisely 2-deoxyribose, is a monosaccharide with idealized formula H−(C=O)−(CH2)−(CHOH)3−H. Its name indicates that it is a deoxy sugar, meaning that it is derived from the sugar ribose by loss of a hydroxy group. Discovered in 1929 by Phoebus Levene, deoxyribose is most notable for its presence in DNA. Since the pentose sugars arabinose and ribose only differ by the stereochemistry at C2′, 2-deoxyribose and 2-deoxyarabinose are equivalent, although the latter term is rarely used because ribose, not arabinose, is the precursor to deoxyribose.
Compound: l-pyrrolysine
SMILES: O=C(NCCCC[C@H](N)C(=O)O)[C@@H]1N=CC[C@H]1C
InChIKey: ZFOMKMMPBOQKMC-KXUCPTDWSA-N
Synonyms: l-pyrrolysine, 448235-52-7, CHEBI:21860, DTXSID70420110, N6-(4-methyl-delta-1-pyrroline-5-carboxyl)-L-lysine, N6-(4-methyl-1,2-didehydropyrrolidine-5-carboxyl)-L-lysine, N6-((2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl)-L-lysine, N(6)-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine, (2S)-2-amino-6-[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]aminohexanoic acid, N(6)-(((2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl)carbonyl)-L-lysine, (2S)-2-amino-6-((2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl)aminohexanoic acid, RefChem:1088267, DTXCID00370957, (2S)-2-amino-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoic acid, N6-(((2R,3R)-3-Methyl-3,4-dihydro-2H-pyrrol-2-yl)carbonyl)-L-lysine, UNII-H3214Y96LP, PYRROLYSINE [MI], SCHEMBL43610, orb1706148, ZFOMKMMPBOQKMC-KXUCPTDWSA-N, EX-A10700, AKOS030213004, DB-230594, HY-104011, CS-0023674, NS00006398, Q409687, N~6~-[(2R,3R)-3-Methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]-L-lysine, N~6~-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonyl}-L-lysine, N6-((2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl)-L-lysine, (S)-2-amino-6-((2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamido)hexanoic acid
Theoretical properties:
molecular_formula: C12H21N3O3
molecular_weight: 255.31 g/mol
exact_mass: 255.15829154 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 18
topological_polar_surface_area: 105 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: L-pyrrolysine is a N6-acyl-L-lysine having (2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-ylcarbonyl as the N6-acyl group. It is a N(6)-acyl-L-lysine, a proteinogenic amino acid and a pyrrolysine. It is a conjugate base of a L-pyrrolysinium. It is a tautomer of a L-pyrrolysine zwitterion.
chebi: A <em>N</em><small><sup>6</small></sup>-acyl-<small>L</small>-lysine having (2<i>R</i>,3<i>R</i>)-3-methyl-3,4-dihydro-2<em>H</em>-pyrrol-2-ylcarbonyl as the <em>N</em><small><sup>6</small></sup>-acyl group.
wikipedia: Pyrrolysine (symbol Pyl or O), encoded by the "amber" stop codon UAG, is a proteinogenic amino acid that is used in some methanogenic archaea and in bacteria. It consists of lysine with a 4-methylpyrroline-5-carboxylate in amide linkage with the εN of the lysine. Its pyrroline side-chain is similar to that of lysine in being basic and positively charged at neutral pH.
Compound: NoName_52
SMILES: Oc1nc(N)n(c1)C
InChIKey: BTXYOFGSUFEOLA-UHFFFAOYSA-N
Synonyms: NoName_52, RefChem:1092530, DTXSID60901004, DTXCID201018022, 2-amino-1-methyl-1H-imidazol-4-ol, 616875-85-5, 2-Amino-1-methylimidazol-4-ol, SCHEMBL16296, BDBM50357208, MFCD09395773, AKOS000120445, DB-292576, NS00133372, AB00990920-01, Q426660, Z104500556
Theoretical properties:
molecular_formula: C4H7N3O
molecular_weight: 113.12 g/mol
exact_mass: 113.058911855 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 64.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The B-52s are an American post-punk band formed in Athens, Georgia, in 1976. The original lineup consisted of Fred Schneider (vocals, percussion), Kate Pierson (vocals, keyboards, synth bass), Cindy Wilson (vocals, percussion), Ricky Wilson (guitar, vocals), and Keith Strickland (drums, guitar, keyboards, vocals). Ricky Wilson died of AIDS-related illness in 1985, and Strickland permanently switched from drums to lead guitar. The band has also added various auxiliary members for albums and live performances.
The B-52s have had many hits, including "Rock Lobster", "Planet Claire", "Party Out of Bounds", "Private Idaho", "Whammy Kiss", "Summer of Love", "Wig", "Love Shack", "Roam", "Funplex" and "(Meet) The Flintstones". They have been nominated for three Grammy Awards: twice for Best Pop Performance by a Duo or Group in 1990 and 1991, and for Best Alternative Music Album in 1992. A 2023 Las Vegas residency was announced in November 2022.
The group evoked a "thrift shop aesthetic", in Bernard Gendron's words, by drawing from 1950s and 1960s pop music, rock and roll, and camp/kitsch culture. Schneider, Pierson, and Wilson sometimes use call-and-response-style vocals (Schneider's often humorous Sprechgesang contrasting with Wilson's and Pierson's melodic harmonies), and their guitar- and keyboard-driven instrumentation is their trademark sound, which was also set apart from their contemporaries by the unusual guitar tunings Ricky Wilson used on their earlier albums.
SMILES: O=C1N/C(=C/c2[nH]c(Cc3[nH]c(/C=C\4/NC(=O)C(=C4C=C)C)c(c3CCC(=O)O)C)c(c2C)CCC(=O)O)/C(=C1C=C)C
InChIKey: BPYKTIZUTYGOLE-BMNRKXRESA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of biladienes that is an analogue of bilirubin in which the double bonds at position 4 and 15 have <i>E</i>-geochemistry.
SMILES: O=C1N/C(=C\c2[nH]c(Cc3[nH]c(/C=C/4\NC(=O)C(=C4C=C)C)c(c3CCC(=O)O)C)c(c2C)CCC(=O)O)/C(=C1C=C)C
InChIKey: BPYKTIZUTYGOLE-IFADSCNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of  biladienes that is a linear tetrapyrrole with the dipyrrole units being of both exovinyl and endovinyl type. A product of heme degradation, it is produced in the reticuloendothelial system by the reduction of biliverdin and transported to the liver as a complex with serum albumin.
chembl: BILIRUBIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
Compound: ammonium
SMILES: [NH4+]
InChIKey: QGZKDVFQNNGYKY-UHFFFAOYSA-O
Synonyms: ammonium, Ammonium ion, azanium, Ammonium cation, 14798-03-9, Ammonium(1+), 54S68520I4, CHEBI:28938, RefChem:6517, NH4+, Ammonia ion, Ammonium ion(+), nitrogen(1+), Ammonium ion(1+), Ammonium (NH4+), AMMONIUM CATION WITH D, Ammonium ion (NH4+), NH4(+), Ammonium Standard: NH4+ @ 100 microg/mL in H2O, ND4, Ammonium Standard: NH4+ @ 1000 microg/mL in H2O, Ammonium Standard: NH4+ @ 10000 microg/mL in H2O, nitrenium ion, Nitrogen cation, Aminylium ion, NH-4, a secondary amine, Ammonium Ion Chromatography Standard in H2O,Ammonium - NH4(+) @100microg/mL, UNII-54S68520I4, Ammonium(+), Nitrogen tetrahydride, hydridonitrogen(1+), secondary amine(1+), secondary ammonium ion, Ammonia ion (NH2+), Ammonia ion (NH4+), AMMONIUM STANDARD, Ammonium (8CI,9CI), Ammonia, ion (NH41+), Ammonium Std 1000mg/L As N, DTXSID5043974, SCHEMBL29353095, CHEBI:29352, CHEBI:137419, [NH4]+, AKOS015914233, [NH4](+), 6684-80-6, N(+), Ammonium standard solution (100 ppm NH4), NS00114191, C01342, Q190901, Q27110020, Q27110023, Q27110026, Q27110062, Ion Chromatography Cation Std Ammonium 1mg/mL 1000 ppm, Ion Chromatography Cation Std Ammonium 0.2mg/mL 200 ppm, Ammonium standard solution (100 ppm NH4) (naturally short expiry), Ammonium Ion Chromatography Standard in H2O,Ammonium-NH4(+) @100microg/mL, European Pharmacopoeia Reagent Ammonium standard solution (2.5 ppm NH4), European Pharmacopoeia Reagent Concentrate to make Ammonium Standard Solution (1ppm NH4)
Theoretical properties:
molecular_formula: H4N+
molecular_weight: 18.039 g/mol
exact_mass: 18.034374132 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 1
topological_polar_surface_area: 1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 10.2 mg/mL at 20 °C
Descriptions:
pubchem: Ammonium is an onium cation obtained by protonation of ammonia. It has a role as a cofactor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a nitrogen hydride, an onium cation and a monovalent inorganic cation. It is a conjugate acid of an ammonia.
chebi: An onium cation obtained by protonation of ammonia.
wikipedia: Ammonium is a modified form of ammonia that has an extra hydrogen atom.  It is a positively charged (cationic) molecular ion with the chemical formula NH+4 or [NH4]+. It is formed by the addition of a proton (a hydrogen nucleus) to ammonia (NH3). Ammonium is also a general name for positively charged (protonated) substituted amines and quaternary ammonium cations ([NR4]+), where one or more hydrogen atoms are replaced by organic or other groups (indicated by R). Not only is ammonium a source of nitrogen and a key metabolite for many living organisms, but it is an integral part of the global nitrogen cycle. As such, human impact in recent years could have an effect on the biological communities that depend on it.
Compound: Adrenochrome
SMILES: O=C1C(=O)C=C2C(O)CN(C2=C1)C
InChIKey: RPHLQSHHTJORHI-UHFFFAOYSA-N
Synonyms: Adrenochrome, 54-06-8, Adraxone, 3-Hydroxy-1-methyl-5,6-indolinedione, 2,3-Dihydro-3-hydroxy-1-methyl-1H-indole-5,6-dione, 1H-Indole-5,6-dione, 2,3-dihydro-3-hydroxy-1-methyl-, 70G54NQL71, 3-hydroxy-1-methyl-2,3,5,6-tetrahydro-1H-indole-5,6-dione, RefChem:388775, 200-192-8, D,L-Adrenochrome, 1-Adrenochrome, 3-Hydroxy-1-methylindoline-5,6-dione, 3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione, NSC407840, 3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione, USAF uctl-7, 7506-92-5, EINECS 200-192-8, Adrenochrom, UNII-70G54NQL71, ADRENOCHROME, L-, ADRENOCHROME [MI], D,L-Adrenochrome - 90%, D,L-Adrenochrome - 98%, 5,6-INDOLINEDIONE, 3-HYDROXY-1-METHYL-, SCHEMBL61927, SCHEMBL61928, orb1705829, CHEMBL1314174, DTXSID00871530, CHEBI:166544, RPHLQSHHTJORHI-UHFFFAOYSA-N, GLXC-23162, MFCD00069732, AKOS006229902, Phenylephrine Impurity 8; Adrenochrome, FA17226, NSC-383491, NSC-407840, NCGC00163348-01, DA-50243, FA165341, TS-08089, HY-116513, Adrenochrome(Discontinued,See C4X-146746), CS-0065676, NS00041209, A12617, Q366835, Carbazochrome Sodium Sulfonate Impurity FAdrenaline Impurity 61, 3-Hydroxy-1-methyl-5,6-indolinedione,2,3-dihydro-3-hydroxy-1-methyl-1H-indole-5,6-dione, 3-hydroxy-1-methyl-5-oxo-3,5-dihydro-2H-indol-1-ium-6-olate compound with 3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione
Theoretical properties:
molecular_formula: C9H9NO3
molecular_weight: 179.17 g/mol
exact_mass: 179.058243149 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 57.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Adrenochrome is a member of indoles.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Adrenochrome is a chemical compound produced by the oxidation of adrenaline (epinephrine). It was the subject of limited research from the 1950s through to the 1970s as a potential cause of schizophrenia. While adrenochrome has no currently proven medical application, the semicarbazide derivative, carbazochrome, is a hemostatic medication. Adrenochrome is mass produced and commercially available to the public, and is not a controlled substance.
The -chrome suffix reflects the deep violet color of pure adrenochrome.
Compound: acetoacetic acid
SMILES: O=C(O)CC(=O)C
InChIKey: WDJHALXBUFZDSR-UHFFFAOYSA-N
Synonyms: acetoacetic acid, 3-oxobutanoic acid, 541-50-4, 3-oxobutyric acid, beta-ketobutyric acid, diacetic acid, Butanoic acid, 3-oxo-, 3-Ketobutyric acid, 3-oxo-butanoic acid, 3-ketobutanoic acid, 4ZI204Y1MC, CHEBI:15344, DTXSID00202441, RefChem:5508, DTXCID00124932, 3-ketobutyrate, Acetoacitic acid, acetylacetic acid, diacetate, 3-OXO-BUTYRIC ACID, 4387-93-3, 3-oxobutanate, 3-oxobutanoicacid, AAE, acetonecarboxylic acid, UNII-4ZI204Y1MC, 3-Oxobutyrate, lithium-acetoacetate, Nicardipine Impurity 55, SCHEMBL6620, .ALPHA.-KETOBUTYRATE, SCHEMBL34581, ACETOACETIC ACID [MI], orb1983498, SCHEMBL6200478, SCHEMBL6757155, CHEMBL1230762, SCHEMBL13341499, WDJHALXBUFZDSR-UHFFFAOYSA-N, LMFA01060003, AKOS006241271, DB01762, EBC-460060, DB-342173, HY-112540, CS-0046333, NS00068392, C00164, EN300-106488, H27848, Q409692, BRD-K73234506-235-02-1, A6DBA337-E696-4022-A9F9-1757E3CDBFAE, QuadraPure(R) AK, 50-90 mesh, extent of labeling: 2.0-3.0 mmol/g loading, 1 % cross-linked with divinylbenzene
Theoretical properties:
molecular_formula: C4H6O3
molecular_weight: 102.09 g/mol
exact_mass: 102.031694049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 237.00 to 239.00 °C. @ 760.00 mm Hg
Descriptions:
pubchem: Acetoacetic acid is a 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent. It has a role as a metabolite. It is a 3-oxo fatty acid and a ketone body. It is functionally related to a butyric acid. It is a conjugate acid of an acetoacetate. It is a tautomer of a 3-hydroxy-3-butenoic acid.
chebi: A 3-oxo monocarboxylic acid that is butyric acid bearing a 3-oxo substituent.
chembl: ACETOACETIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Acetoacetic acid (IUPAC name: 3-oxobutanoic acid, also known as acetonecarboxylic acid or diacetic acid) is the organic compound with the formula CH3COCH2COOH. It is the simplest beta-keto acid, and like other members of this class, it is unstable.  The methyl and ethyl esters, which are quite stable, are produced on a large scale industrially as precursors to dyes. Acetoacetic acid is a weak acid.
Compound: RefChem:1093197
SMILES: O(c1c(cc(O)cc1)C(C)(C)C)C.O(c1cc(c(O)cc1)C(C)(C)C)C
InChIKey: CZBZUDVBLSSABA-UHFFFAOYSA-N
Synonyms: RefChem:1093197, Npc482626, Butylhydroxyanisole CRS, SCHEMBL30330, Butylhydroxyanisole (Standard), 2(3)-t-butyl-4-methoxyphenol, CHEMBL4296740, SCHEMBL29354314, HY-B1066R, CZBZUDVBLSSABA-UHFFFAOYSA-N, HMS6018F07, HY-B1066, AKOS030526121, CS-4622, NS00077208, F868761, Q409401, 2(3)-tert-Butyl-4-methoxyphenol (Mixture of Isomers), 2-tert-butyl-4-methoxy-phenol;3-tert-butyl-4-methoxy-phenol, 2-(tert-Butyl)-4-methoxyphenol compound with 3-(tert-butyl)-4-methoxyphenol
Theoretical properties:
molecular_formula: C22H32O4
molecular_weight: 360.5 g/mol
exact_mass: 360.23005950 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 58.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
pubchem: Butylated Hydroxyanisole can cause cancer according to The World Health Organization's International Agency for Research on Cancer (IARC).
chembl: BUTYLATED HYDROXYANISOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.