JAZL/ChemGist-CHON huggingface dataset:
Compound: DTXSID40894768
SMILES: O=C1OC(C(O)COC(=O)c2c(c(O)c(O)c(c2)O)-c3c4c5c6c(c(-c7c1cc(O)c(c7O)O)c(O)c(O)c6oc4=O)c(=O)oc5c(O)c3O)C8OC(=O)c9c(c(O)c(O)c(c9)O)-c%10c(O)c(O)c(cc%10C(OC8C=O)=O)O
InChIKey: SKNLUADAGHCXKF-UHFFFAOYSA-N
Synonyms: DTXSID40894768, 9S9XW36W2A, RefChem:177265, DTXCID601324332, 6,7,8,11,12,23,24,27,28,29,37,43,44,45,48,49,50-heptadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo(33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52)pentapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone, 65995-63-3, Punicalagin, 3,4,5,16,17,18-Hexahydroxy-8,13-dioxo-11-(3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl)-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde, D-Glucose, cyclic4,6-[(2S,2'S)-2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo[1]benzopyrano[5,4,3-cde][1]benzopyran-1,6-diyl)bis[3,4,5-trihydroxybenzoate]]cyclic2,3-[(S)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate], Punicalagin A&B, Punicalagin (Standard), orb1303562, CHEMBL1984101, SCHEMBL29838615, HSDB 8106, HY-N0063R, HY-N0063, NSC676825, s9131, CCG-270636, EBC-616524, NSC-676825, NCI60_027272, CS-0007111, Q3410841, 1,2,3,12,13,14-Hexahydroxy-5,10-dioxo-8-[3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.0~2,7~.0~15,20~.0~21,30~.0~24,29~.0~28,33~]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl]-5,7,8,10-tetrahydrodibenzo[f,h][1,4]dioxecine-7-carbaldehyde, D-Glucose, cyclic 4,6-(2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)(1)benzopyran-1,6-diyl)bis(3,4,5-trihydroxybenzoate)) cyclic 2,3-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)-, (2(S),4(S,S))-
Theoretical properties:
molecular_formula: C48H28O30
molecular_weight: 1084.7 g/mol
exact_mass: 1084.06653947 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 17
hydrogen_bond_acceptor_count: 30
rotatable_bond_count: 2
heavy_atom_count: 78
topological_polar_surface_area: 519 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Yellow powder
color: Yellow powder
solubility: In methanol, 5 mg/mL, clear
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Punicalagin (Pyuni-cala-jen) is an ellagitannin, a type of phenolic compound. It is occurs as alpha and beta isomers in pomegranates (Punica granatum), Terminalia catappa, Terminalia myriocarpa, and in Combretum molle, the velvet bushwillow, a plant species found in South Africa. These three genera are all Myrtales and the last two are both Combretaceae.
Compound: Orellanine
SMILES: Oc1c([n+]([O-])ccc1O)-c2[n+]([O-])ccc(c2O)O
InChIKey: JEWWXPOUSBVQKG-UHFFFAOYSA-N
Synonyms: Orellanine, 37338-80-0, 2-(1,3-dihydroxy-4-oxopyridin-2-yl)-1,3-dihydroxypyridin-4-one, (2,2'-Bipyridine)-3,3',4,4'-tetrol, 1,1'-dioxide, [2,2'-Bipyridine]-3,3',4,4'-tetrol, 1,1'-dioxide, ORELLANINE [HSDB], SCHEMBL388071, 082U1GSX3D, CHEMBL2152646, SCHEMBL31022844, CHEBI:190273, MBA33880, HY-W661499, DA-76453, CS-0745189, NS00121449, Q420527, [2,2'-Bipyridine]-3,3',4,4'-tetrol,1,1'-dioxide, 3,3',4,4'-tetrahydroxy-2,2'-bipyridyl-N,N'-dioxide, 3,3',4,4'-tetrahydroxy-[2,2'-bipyridine] 1,1'-dioxide, 3,3',4,4'-TETRAHYDROXY-2,2'-BIPYRIDINE-1,1'-DIOXIDE, 2-(3,4-Dihydroxy-1-oxidopyridin-1-ium-2-yl)-3,4-dihydroxypyridin-1-ium-1-olate
Theoretical properties:
molecular_formula: C10H8N2O6
molecular_weight: 252.18 g/mol
exact_mass: 252.03823598 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 122 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Orellanine is a member of bipyridines.
chembl: ORELLANINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
wikipedia: Orellanine or orellanin is a toxin found in a group of mushrooms known as the Orellani within the family Cortinariaceae. Structurally, it is a bipyridine N-oxide compound somewhat related to the herbicide diquat.
SMILES: O=C1/C(=C\O)/C[C@@]2([C@@H]3[C@H]([C@H]4[C@]([C@](O)(C)CC4)(C)CC3)CC[C@H]2C1)C
InChIKey: ICMWWNHDUZJFDW-DHODBPELSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 3-oxo-5α- steroid that is 4,5α-dihydrotestosterone which is substituted by a hydroxymethylidene group at position 2 and by a methyl group at the 17α position. A synthetic androgen, it was mainly used for the treatment of anaemias until being replaced by treatments with fewer side effects.
chembl: OXYMETHOLONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: XANTHONE
SMILES: O=c1c2c(oc3c1cccc3)cccc2
InChIKey: JNELGWHKGNBSMD-UHFFFAOYSA-N
Synonyms: XANTHONE, 9H-Xanthen-9-one, 90-47-1, Xanthen-9-one, 9-Xanthenone, Benzophenone oxide, Xanthenone, 9-Oxoxanthene, Genicide, Diphenylene ketone oxide, 9-Xanthone, Dibenzo-gamma-pyrone, 9H-Xanthene, 9-oxo-, DTXSID6021795, 9749WEV0CA, NSC-14978, DTXCID201795, CHEBI:37647, RefChem:195149, 201-997-7, Xanthene, 9-oxo-, MFCD00005060, Dibenzo-.gamma.-pyrone, NSC 14978, CHEMBL186784, E 6, NSC14978, ST024714, Caswell No. 905, diphenyline ketone oxide, EINECS 201-997-7, EPA Pesticide Chemical Code 086503, UNII-9749WEV0CA, AI3-00077, xanthene-9-one, Xanthone (Genicide), Xanthone (Standard), Xanthone, 97%, XANTHONE [MI], Spectrum2_000052, Spectrum3_001884, XANTHONE [USP-RS], SCHEMBL41161, BSPBio_003388, SPECTRUM200523, MLS002207109, SCHEMBL654268, SCHEMBL694630, SPBio_000203, ghl.PD_Mitscher_leg0.1212, orb1304774, SCHEMBL3286115, SCHEMBL3367763, SCHEMBL3368451, SCHEMBL29358061, SCHEMBL29398266, HY-N0126R, KBio3_002891, WLN: T C666 BO IVJ, HMS3651G22, HY-N0126, STR05546, Tox21_301151, BDBM50155411, CCG-38356, EBC-13728, MSK161079, s2372, SBB069491, STK372481, AKOS001213782, FX29267, SDCCGMLS-0066462.P001, CAS-90-47-1, NCGC00095484-01, NCGC00095484-02, NCGC00095484-03, NCGC00255049-01, DA-68731, SMR000112239, SY017687, CS-0007833, NS00039360, SW219800-1, X0005, EN300-20176, C22599, F15407, AC-907/21098006, F358255, Q421789, SR-05000002437, SR-05000002437-1, BRD-K27135764-001-08-7, F8889-9282, Z104477176, Xanthone, United States Pharmacopeia (USP) Reference Standard, InChI=1/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8
Theoretical properties:
molecular_formula: C13H8O2
molecular_weight: 196.20 g/mol
exact_mass: 196.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.0000585 [mmHg]
Descriptions:
pubchem: Xanthone is the parent compound of the xanthone class consisting of xanthene bearing a single oxo substituent at position 9. It has a role as an insecticide.
chebi: The parent compound of the xanthone class consisting of xanthene bearing a single oxo substituent at position 9.
chembl: XANTHONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Xanthone is an organic compound with the molecular formula C13H8O2. It is a white solid.
In 1939, xanthone was introduced as an insecticide and it currently finds uses as ovicide for codling moth eggs and as a larvicide.  Xanthone is also used in the preparation of xanthydrol, which is used in the determination of urea levels in the blood. It can also be used as a photocatalyst.
Compound: 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
SMILES: O(c1c(O)ccc(c1)CC(C(CO)Cc2cc(OC)c(O)cc2)CO)C
InChIKey: PUETUDUXMCLALY-UHFFFAOYSA-N
Synonyms: 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol, DTXSID90869966, 2,3-Bis((4-hydroxy-3-methoxyphenyl)methyl)butane-1,4-diol, RefChem:1059273, DTXCID70219086, 2,3-bis(4-Hydroxy-3-methoxybenzyl)butane-1,4-diol, 3688-23-1, Compound NP-001302, SCHEMBL325398, (2R*,3R*)-2,3-Bis(4-hydroxy-3-methoxybenzyl)-1,4-butanediol, CHEMBL476284, MEGxp0_000477, SCHEMBL30334899, SCHEMBL30605875, 2,3-Divanillyl-1,4-butanediol, ACon1_000226, DTXSID60342978, PUETUDUXMCLALY-UHFFFAOYSA-N, HMS3394G03, 1,4-Butanediol, 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-, 1,4-Butanediol, 2,3-divanillyl-, AKOS040740068, NCGC00180763-01, DB-226786, BRD-A78770087-001-01-6, (4-(4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)butyl)-2-methoxyphenol)
Theoretical properties:
molecular_formula: C20H26O6
molecular_weight: 362.4 g/mol
exact_mass: 362.17293854 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 9
heavy_atom_count: 26
topological_polar_surface_area: 99.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An enantiomer of secoisolariciresinol having (−)-(2<i>R</i>,3<i>R</i>)-configuration.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Secoisolariciresinol is an organic compound. It is classified as a lignan, i.e., a type of phenylpropanoid. It is present in some cereals, such as rye, and together with matairesinol has attracted much attention for its beneficial nutritional effects.
Compound: 34281-92-0
SMILES: O[C@@H]1[C@@H](c2ccccc2)CCCC1
InChIKey: AAIBYZBZXNWTPP-NEPJUHHUSA-N
Synonyms: 34281-92-0, (1S,2R)-(+)-trans-2-Phenyl-1-cyclohexanol, (1S,2R)-2-Phenyl-1-cyclohexanol, D2U0RW1Y61, (+)-trans-2-Phenylcyclohexanol, (1S-Trans)-2-phenylcyclohexanol, 2-Phenylcyclohexanol, (1S,2R)-, (+)-trans-2-Phenyl-1-cyclohexanol, trans-(1S,2R)-2-Phenylcyclohexanol, Cyclohexanol, 2-phenyl-, (1S,2R)-, Cyclohexanol, 2-phenyl-, (1S-trans)-, Cyclohexanol, 2-phenyl-, (1S,2R)-(+)-, RefChem:1049011, (1S,2R)-2-Phenylcyclohexanol, (1S,2R)-2-phenylcyclohexan-1-ol, MFCD00066432, (1S*,2R*)-2-phenylcyclohexanol, (1S,2R)-trans-2-Phenyl-1-cyclohexanol, UNII-D2U0RW1Y61, (s)-trans-2-phenylcyclohexanol, SCHEMBL3414993, AAIBYZBZXNWTPP-NEPJUHHUSA-, DTXSID30432512, AAIBYZBZXNWTPP-NEPJUHHUSA-N, AKOS016842847, AS-59438, SY075058, NS00083603, P1174, T1491, T72336, Q6556936, (1S,2R)-(+)-trans-2-Phenyl-1-cyclohexanol, 99%, (1S,2R)-trans-2-Phenyl-1-cyclohexanol, puriss., >=99.0% (sum of enantiomers, GC), InChI=1/C12H16O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-3,6-7,11-13H,4-5,8-9H2/t11-,12+/m1/s1
Theoretical properties:
molecular_formula: C12H16O
molecular_weight: 176.25 g/mol
exact_mass: 176.120115130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: trans-2-Phenyl-1-cyclohexanol is an organic compound. The two enantiomers of this compound are used in organic chemistry as chiral auxiliaries.
Compound: 5,6-Dihydrouridine
SMILES: O=C1N([C@@H]2O[C@H](CO)[C@H]([C@H]2O)O)CCC(N1)=O
InChIKey: ZPTBLXKRQACLCR-XVFCMESISA-N
Synonyms: 5,6-Dihydrouridine, Dihydrouridine, 5627-05-4, 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione, 0D5FR359JO, CHEBI:23774, Hydrouracil, 1-beta-D-ribofuranosyl-, 1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-1,3-diazinane-2,4-dione, RefChem:101171, DTXSID901349602, 2,4(1H,3H)-Pyrimidinedione, dihydro-1-beta-D-ribofuranosyl-, 822-987-4, 3,4-Dihydrouridine, 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one, CHEMBL3237555, MFCD00047490, Hydrouracil, 1-.beta.-D-ribofuranosyl-, 1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)dihydropyrimidine-2,4(1H,3H)-dione, 2,4(1H,3H)-Pyrimidinedione, dihydro-1-.beta.-D-ribofuranosyl-, 56-Dihydrouridine, UNII-0D5FR359JO, SCHEMBL40762, orb1706291, DTXSID6021329, 1-beta-D-ribofuranosylhydrouracil, BDBM50007037, AKOS027447507, EBC-616005, PS-11123, HY-113047, CS-0059431, NS00127301, D86457, F603086, Q413063, dihydro-1-b-D-ribofuranosyl-2,4(1H,3H)-Pyrimidinedione, dihydro-1-beta-delta-ribofuranosyl-2,4(1H,3H)-Pyrimidinedione, 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]hexahydropyrimidine-2,4-dione
Theoretical properties:
molecular_formula: C9H14N2O6
molecular_weight: 246.22 g/mol
exact_mass: 246.08518617 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 119 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dihydrouridine is the uridine derivative obtained by formal hydrogenation of the endocyclic double bond in the uracil ring. It has a role as a biomarker.
chebi: The uridine derivative obtained by formal hydrogenation of the endocyclic double bond in the uracil ring.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dihydrouridine (abbreviated as D, hU, DHU, or UH2) is a pyrimidine nucleoside which is the result of adding two hydrogen atoms to a uridine, making it a fully saturated pyrimidine ring with no remaining double bonds. D is found in tRNA and rRNA molecules as a nucleoside; the corresponding nucleobase is 5,6-dihydrouracil.

Because it is non-planar, D disturbs the stacking interactions in helices and destabilizes the RNA structure. D also stabilizes the C2′-endo sugar conformation, which is more flexible than the C3′-endo conformation; this effect is propagated to the 5′-neighboring residue. Thus, while pseudouridine and 2′-O-methylations stabilize the local RNA structure, D does the opposite.
The tRNAs of organisms that grow at low temperatures (psychrophiles) have high 5,6-dihydrouridine levels  (40-70% more on average) which provides the necessary local flexibility of the tRNA at or below the freezing point.
Compound: 1-BUTEN-3-YNE
SMILES: C(#C)C=C
InChIKey: WFYPICNXBKQZGB-UHFFFAOYSA-N
Synonyms: 1-BUTEN-3-YNE, Vinylacetylene, But-1-en-3-yne, Butenyne, Vinyl acetylene, Monovinylacetylene, 1-Butenyne, 689-97-4, 3-Buten-1-yne, Ethene, ethynyl-, 1-Butyn-3-ene, Vinylethyne, HSDB 5743, EINECS 211-713-3, VW72FM10OQ, 3-BUTYN-1-ENE, DTXSID4029199, CHEBI:48088, 1-BUTEN-3-YNE [HSDB], 1Butenyne, Ethene, ethynyl, 1Butyn3ene, 3Buten1yne, RefChem:901904, DTXCID409199, 211-713-3, InChI=1/C4H4/c1-3-4-2/h1,4H,2H, UNII-VW72FM10OQ, Ethynylethene, Buten-3-yne, 1-Butene-3-yne, SCHEMBL44197, SCHEMBL1144838, SCHEMBL1440372, SCHEMBL3329239, SCHEMBL4739407, MFCD00053683, AKOS006274607, NS00022691, Q422748
Theoretical properties:
molecular_formula: C4H4
molecular_weight: 52.07 g/mol
exact_mass: 52.0313001276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 4
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas or liquid
color: Colorless gas or liquid
odor: acetylene-like odor
boiling_point: 5.1 °C @ 760 mm Hg
density: 0.7095 @ 0 °C/0 °C
solubility: Sol in benzene
vapor_pressure: 1,350 mm Hg @ 25 °C
Descriptions:
pubchem: Butenyne is an acyclic olefin, an acyclic acetylene, an enyne and a terminal acetylenic compound.
wikipedia: Vinylacetylene is the organic compound with the formula C4H4 or H2C=CH−C≡CH. The colourless gas was once used in the polymer industry. It is composed of both alkyne and alkene groups and is the simplest enyne.
Compound: 117305-84-7
SMILES: O=C(O)C1NC(=NCC1)C
InChIKey: WQXNXVUDBPYKBA-UHFFFAOYSA-N
Synonyms: 117305-84-7, 2-Methyl-4-carboxy-3,4,5,6-tetrahydropyrimidine, 2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid, Thp(B), 4-Pyrimidinecarboxylic acid, 1,4,5,6-tetrahydro-2-methyl-, 2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-6-carboxylate, 2-methyl-1,4,5,6-tetrahydropyrimidine-4-carboxylic acid, RefChem:88128, 2-Methyl-1,4,5,6,-tetrahydro-pyrimidine-4-carboxylic acid, SCHEMBL844981, SCHEMBL1986405, CHEBI:181182, AKOS006229455, AKOS030551173, SB55529, NS00005788, 4-Pyrimidinecarboxylic acid,4,5,6-tetrahydro-2-methyl-, (+)-
Theoretical properties:
molecular_formula: C6H10N2O2
molecular_weight: 142.16 g/mol
exact_mass: 142.074227566 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 61.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-Methyl-4-carboxy-3,4,5,6-tetrahydropyrimidine is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.
wikipedia: A kugel fountain (also called a floating sphere fountain or by the pleonasmic name kugel ball) is a water feature or sculpture where a sphere sits in a fitted hollow in a pedestal, and is supported by aquaplaning on a thin film of water. Pressurized water flows between the sphere and socket, creating a mechanical hydrostatic bearing that is nearly frictionless. The sphere can weigh thousands of kilograms, but the efficient bearing allows it to be spun by the force of a hand. The sphere does not float, being denser than water; it is often made from granite. The hydraulics of the fountain can be controlled so that the axis of rotation of the sphere changes continually. Ring sculptures that rotate on an axis are also built.
Kugel fountains can be found all over the world. Many are at popular tourist destinations, such as science museums, shopping centers, lobbies, and gardens.
Kugel is the German word for ball or sphere.
Compound: 2,4-DIAMINOPHENOL
SMILES: Oc1c(N)cc(N)cc1
InChIKey: XIWMTQIUUWJNRP-UHFFFAOYSA-N
Synonyms: 2,4-DIAMINOPHENOL, 95-86-3, Phenol, 2,4-diamino-, H691WBT7OS, DTXSID7043748, NSC-5727, RefChem:82279, DTXCID5023748, 202-459-4, MFCD00025290, NSC5727, NSC 5727, EINECS 202-459-4, UNII-H691WBT7OS, BRN 0508475, 24-diaminophenol, 3-amino-4-hydroxyaniline, 2 pound not4-Diaminophenol, SCHEMBL27284, aniline, 3-amino-4-hydroxy-, SCHEMBL1864811, CHEMBL2924225, SCHEMBL11231158, SCHEMBL11497509, XIWMTQIUUWJNRP-UHFFFAOYSA-, 2,4-DIAMINOPHENOL [MI], STL264251, 4-HYDROXY-1,3-BENZENEDIAMINE, AKOS015891107, DS-2112, SB75530, NCGC00249006-01, PD118977, DB-226824, NS00009579, EN300-35023, Q3297000, InChI=1/C6H8N2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,7-8H2
Theoretical properties:
molecular_formula: C6H8N2O
molecular_weight: 124.14 g/mol
exact_mass: 124.063662883 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 72.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: 2,4-DIAMINOPHENOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Amidol is a colorless crystalline compound with the molecular structure C6H3(NH2)2OH.  It is a dihydrogen chloride salt and is used as a photographic developer. It was introduced as a developing agent for photographic papers in 1892. It is unusual amongst developing agents as it works most effectively in slightly acid conditions rather than the strongly alkaline conditions required for most other developers. As amidol ages it changes color to a dark red-brown. Developing dishes and equipment used to prepare amidol solutions are also frequently stained brown, a stain that is very persistent.
Prints developed in amidol are typically a very warm brown-black color, but overdevelopment can quickly lead to chemical fogging.
Amidol's color change upon oxidation is used to advantage as a convenient colorimetric method for measuring the dissolved oxygen concentration in water supplies, rivers, etc.
Compound: dyclonine
SMILES: O=C(c1ccc(OCCCC)cc1)CCN2CCCCC2
InChIKey: BZEWSEKUUPWQDQ-UHFFFAOYSA-N
Synonyms: dyclonine, Dyclocaine, 586-60-7, Diclonina, Dycloninum, 1-(4-butoxyphenyl)-3-(piperidin-1-yl)propan-1-one, 4'-Butoxy-3-piperidinopropiophenone, 3-Piperidino-4'-butoxypropiophenone, 1-(4-Butoxyphenyl)-3-(1-piperidinyl)-1-propanone, 2-(1-piperidyl)ethyl p-butoxyphenyl ketone, 4-butoxy-beta-piperidinopropiophenone, 4-n-butoxy-beta-(1-piperidyl)propiophenone, 078A24Q30O, CHEBI:4724, DTXSID6047864, 1-propanone, 1-(4-butoxyphenyl)-3-(1-piperidinyl), 1-Propanone,1-(4-butoxyphenyl)-3-(1-piperidinyl)-, RefChem:55082, DTXCID6027840, N01BX02, R02AD04, Dyclonin, Dyclocainum, 1-(4-butoxyphenyl)-3-piperidin-1-ylpropan-1-one, 1-Propanone, 1-(4-butoxyphenyl)-3-(1-piperidinyl)-, Dyclonine (INN), PROPIOPHENONE, 4'-BUTOXY-3-PIPERIDINO-, Dycloninum [INN-Latin], Diclonina [INN-Spanish], DYCLONINE [INN], Dyclonine [INN:BAN], NCGC00016498-01, CAS-536-43-6, BRN 0224037, UNII-078A24Q30O, Dyclone (Salt/Mix), Tanaclone (Salt/Mix), Spectrum_001016, DYCLONINE [MI], Prestwick0_000264, Prestwick1_000264, Prestwick2_000264, Prestwick3_000264, Spectrum2_001013, Spectrum3_000410, Spectrum4_000529, Spectrum5_000951, DYCLONINE [VANDF], DYCLONINE [WHO-DD], SCHEMBL25773, BSPBio_000108, BSPBio_001940, KBioGR_001137, KBioSS_001496, DivK1c_000632, SPBio_001165, SPBio_002327, BPBio1_000120, GTPL7173, CHEMBL1201217, KBio1_000632, KBio2_001496, KBio2_004064, KBio2_006632, KBio3_001160, BZEWSEKUUPWQDQ-UHFFFAOYSA-N, NINDS_000632, EX-A5489, EBC-26471, STK524544, AKOS000505031, DB00645, IDI1_000632, NCGC00016498-02, NCGC00016498-03, NCGC00016498-04, NCGC00016498-05, AC-12286, ST095169, SBI-0051358.P003, 1-(4-butoxyphenyl)-3-piperidylpropan-1-one, AB00053467, NS00010019, C07881, D07881, AB00053467_13, AB00053467_14, EN300-25300221, Q425386, BRD-K72259270-003-05-8, BRD-K72259270-003-15-7, BRD-K72259270-003-23-1, BRD-K72259270-003-24-9, BRD-K72259270-003-25-6, BRD-K72259270-003-26-4, N8R
Theoretical properties:
molecular_formula: C18H27NO2
molecular_weight: 289.4 g/mol
exact_mass: 289.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 21
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 174-175
solubility: Soluble (HCl salt)
Descriptions:
pubchem: Dyclonine is N-Ethylpiperidine in which one of the hydrogens attached to the methyl group is substituted by a 4-butoxybenzoyl group. It has a role as a topical anaesthetic. It is a member of piperidines and an aromatic ketone.
chebi: <em>N</em>-Ethylpiperidine in which one of the hydrogens attached to the methyl group is substituted by a 4-butoxybenzoyl group.
chembl: DYCLONINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Dyclonine (Dyclocaine) is an oral anaesthetic that is the active ingredient of Sucrets, an over-the-counter throat lozenge. It is also found in some varieties of the Cepacol sore throat spray. It is a local anesthetic, used topically as the hydrochloride salt.