JAZL/ChemGist-CHON huggingface dataset:
Compound: Dipicrylamine
SMILES: O=[N+]([O-])c1c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])cc(c1)[N+](=O)[O-]
InChIKey: CBCIHIVRDWLAME-UHFFFAOYSA-N
Synonyms: Dipicrylamine, Hexyl, Hexanitrodiphenylamine, 131-73-7, Hexil, Hexyl (reagent), Bis(2,4,6-trinitrophenyl)amine, Esanitrodifenilamina, Dipikrylamin, Hexanitrodifenylamine, Diphenylamine, hexanitro-, Hexamine (potassium reagent), 2,2',4,4',6,6'-HEXANITRODIPHENYLAMINE, 2,4,6,2',4',6'-Hexanitrodiphenylamine, Bis(2,4,6-trinitro-phenyl)-amin, 2,4,6-Trinitro-N-(2,4,6-trinitrophenyl)benzenamine, C.I. 10360, 14STR4KG8T, Benzenamine, 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)-, Diphenylamine, 2,2',4,4',6,6'-hexanitro-, NSC-1786, DTXSID4059621, dipicrylaminate, RefChem:589006, DTXCID5034012, 205-037-8, Aurantia, 2,4,6-Trinitro-N-(2,4,6-trinitrophenyl)aniline, NSC 1786, 2,2,4,4,6,6-Hexanitrodiphenylamine, 2,2',4,4',6,6'-Hexanitrodifenylamin, Dipikrylamin [Czech], Hexyl (VAN), Hexyl [German, Dutch], Hexanitrodifenylamine [Dutch], Esanitrodifenilamina [Italian], CCRIS 5347, Hexanitrodiphenylamine [French], HSDB 2873, EINECS 205-037-8, UN0079, UNII-14STR4KG8T, BRN 0735589, Bis(2,4,6-trinitro-phenyl)-amin [German], 2,2',4,4',6,6'-Hexanitrodifenylamin [Czech], DIPICRYLAMINE [MI], 4-12-00-01737 (Beilstein Handbook Reference), Bis(2,6-trinitrophenyl)amine, SCHEMBL2218947, Bis(2,6-trinitro-phenyl)-amin, NSC1786, STK664288, AKOS003404771, 2,4,4',6,6'-Hexanitrodiphenylamine, 2,6,2',4',6'-Hexanitrodiphenylamine, WLN: WNR CNW ENW BMR BNW DNW FNW, Diphenylamine,2',4,4',6,6'-hexanitro-, DB-042053, ST4027015, NS00006346, Hexanitrodiphenylamine or dipicrylamine or hexyl, Q414335, SR-01000089828, 2,6-Trinitro-N-(2,4,6-trinitrophenyl)benzenamine, SR-01000089828-1, 2,4,6-Trinitro-N-(2,4,6-trinitrophenyl)aniline #, Benzenamine,4,6-trinitro-N-(2,4,6-trinitrophenyl)-, Hexanitrodiphenylamine or dipicrylamine or hexyl [UN0079]  [Explosive 1.1D], InChI=1/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13
Theoretical properties:
molecular_formula: C12H5N7O12
molecular_weight: 439.21 g/mol
exact_mass: 438.99961862 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 2
heavy_atom_count: 31
topological_polar_surface_area: 287 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Pale yellow prisms from acetic acid
color: Pale yellow prisms from acetic acid
melting_point: 244 °C (decomposes)
solubility: Soluble in alkalies, glacial acetic acid; insoluble in acetone, alcohol, ether
Descriptions:
wikipedia: Hexanitrodiphenylamine (abbreviated HND), is an explosive chemical compound with the formula C12H5N7O12. Since it is made from readily available raw materials, HND was used extensively by the Japanese and less extensively by Nazi Germany during World War II but was discontinued due to its toxicity.
Compound: 3-HEXYNE
SMILES: C(#CCC)CC
InChIKey: DQQNMIPXXNPGCV-UHFFFAOYSA-N
Synonyms: 3-HEXYNE, Hex-3-yne, 928-49-4, Diethylacetylene, MFCD00009381, 9GTQ990Q4K, 3-Hexyne, 99%, UNII-9GTQ990Q4K, EINECS 213-173-4, SCHEMBL7109, SCHEMBL7667, SCHEMBL23624, SCHEMBL582243, SCHEMBL972049, SCHEMBL1894280, SCHEMBL6477525, SCHEMBL6478456, SCHEMBL6487194, C2H5C.$.CC2H5, DTXSID30239144, AKOS015838485, DB-057336, H0430, NS00039493, D90867, F145601, Q223080, InChI=1/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H
Theoretical properties:
molecular_formula: C6H10
molecular_weight: 82.14 g/mol
exact_mass: 82.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Hexyne is the organic compound with the formula C2H5CCC2H5. This colorless liquid is one of three isomeric hexynes. 3-Hexyne forms with 5-decyne, 4-octyne, and 2-butyne a series of symmetric alkynes. It is a reagent in organometallic chemistry.
Compound: 1,1-Diphenyl-2-picrylhydrazine
SMILES: O=[N+]([O-])c1c([N]N(c2ccccc2)c3ccccc3)c([N+](=O)[O-])cc(c1)[N+](=O)[O-]
InChIKey: HHEAADYXPMHMCT-UHFFFAOYSA-N
Synonyms: 1,1-Diphenyl-2-picrylhydrazine, 1707-75-1, 1,1-Diphenyl-2-(2,4,6-trinitrophenyl)hydrazine, 2,2-Diphenyl-1-picrylhydrazine, Hydrazine, diphenylpicryl-, Hydrazine, 1,1-diphenyl-2-picryl-, Hydrazine, 1,1-diphenyl-2-(2,4,6-trinitrophenyl)-, NSC 12563, N,N-Diphenyl-N'-picrylhydrazine, EINECS 216-953-2, alpha,alpha-Diphenyl-beta-picrylhydrazine, alpha,alpha-Diphenyl-beta-picryl hydrazide, AI3-62728, DTXSID8061896, RefChem:788648, DTXCID0035459, Hydrazine, 1,1-diphenyl-2-picryl-(8CI), 216-953-2, Diphenylpicrylhydrazyl, Diphenylpicrylhydrazine, 1,1-Diphenyl-2-picrylhydrazyl radical, .alpha.,.alpha.-Diphenyl-.beta.-picrylhydrazine, .alpha.,.alpha.-Diphenyl-.beta.-picrylhydrazyl, .alpha.,.alpha.-Diphenyl-.beta.-picryl hydrazide, F0238-0542, C18H13N5O6, MFCD00007229, DPPH-H, SCHEMBL238958, 2,4,6-trinitrophenyl)hydrazyl, Hydrazyl,2-diphenyl-1-picryl-, orb1309742, Hydrazine,1-diphenyl-2-picryl-, WCBPJVKVIMMEQC-UHFFFAOYSA-, GLXC-01777, SMSSF-0041197, NSC12562, NSC12563, MSK159431, NSC-12563, 11-DIPHENYL-2-PICRYLHYDRAZINE, AKOS001011767, AKOS015913225, FD14712, FS-6251, 1,1-Diphenyl-2-picrylhydrazine, 97%, 1,1-Diphenyl-2-picrylhydrazyl (radical), SY048072, 1,1-Diphenyl-2-picryhydrazyl free radical, DB-043833, HY-112053, CS-0042516, D0908, NS00025600, 1,1-Diphenyl-2-picryl-hydrazyl, free radical, N11779, T11093, .alpha.,.alpha.'-Diphenyl-.beta.-picrylhydrazyl, Hydrazyl,2-diphenyl-1-(2,4,6-trinitrophenyl)-, 1-(2,2-diphenylhydrazino)-2,4,6-trinitrobenzene, 2,2-Diphenyl-1-(2,4,6-trinitrophenyl)hydrazine, Hydrazine,1-diphenyl-2-(2,4,6-trinitrophenyl)-, N,N-Diphenyl-N'-(2,4,6-trinitrophenyl)hydrazine, 1,1-di(phenyl)-2-(2,4,6-trinitrophenyl)hydrazine, Q5205953, Z56767797, 2,2-Diphenyl-1-(2,4,6-trinitrophenyl)hydrazinyl Free Radical, InChI=1/C18H13N5O6/c24-21(25)15-11-16(22(26)27)18(17(12-15)23(28)29)19-20(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-12,19H
Theoretical properties:
molecular_formula: C18H13N5O6
molecular_weight: 395.3 g/mol
exact_mass: 395.08658315 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 29
topological_polar_surface_area: 153 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 9-Vinylcarbazole
SMILES: n1(c2c(cccc2)c3c1cccc3)C=C
InChIKey: KKFHAJHLJHVUDM-UHFFFAOYSA-N
Synonyms: 9-Vinylcarbazole, 1484-13-5, N-Vinylcarbazole, 9-Vinyl-9H-carbazole, 9H-Carbazole, 9-ethenyl-, Vinylcarbazole, 1-Vinylcarbazole, 9-Ethenyl-9H-carbazole, CARBAZOLE, 9-VINYL-, N-Ethenylcarbazole, N-Vinylkarbazol, N-Vinylkarbazol [Czech], EINECS 216-055-0, NSC 406868, BRN 0132988, D629AMY6F9, AI3-08510, VINYLCARBAZOLE, N-, NSC-406868, DTXSID4022155, 5-20-08-00019 (Beilstein Handbook Reference), RefChem:831220, DTXCID902155, 216-055-0, N-Vinyl carbazole, 9-ethenylcarbazole, PVK, MFCD00134336, UNII-D629AMY6F9, 9-vinyl carbazole, MFCD00004966, 9-Vinylcarbazole, 98%, 9-Vinyl-9H-carbazole #, SCHEMBL36244, SCHEMBL27348841, SCHEMBL28361105, SCHEMBL29352713, KKFHAJHLJHVUDM-UHFFFAOYSA-, NSC406868, AKOS003654048, CS-W010679, FV06367, AS-14834, DB-042935, NS00024857, V0021, EN300-20171, G67520, F791059, Q3334160, InChI=1/C14H11N/c1-2-15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)15/h2-10H,1H2
Theoretical properties:
molecular_formula: C14H11N
molecular_weight: 193.24 g/mol
exact_mass: 193.089149355 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 4.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: N-Vinylcarbazole is an organic compound used as a monomer in the production of poly(vinylcarbazole), a conductive polymer, in which conductivity is photon-dependent.  The benzine compound is used in the photoreceptors of photocopiers. Upon exposure to γ-irradiation, N-vinylcarbazole undergoes solid-state polymerisation.
It is produced by the vinylation of carbazole with acetylene in the presence of base.
Compound: Ethyl 2-methylpentanoate
SMILES: O=C(OCC)C(CCC)C
InChIKey: HZPKNSYIDSNZKW-UHFFFAOYSA-N
Synonyms: Ethyl 2-methylpentanoate, 39255-32-8, Ethyl 2-methylvalerate, Pentanoic acid, 2-methyl-, ethyl ester, Melon valerate, Ethyl alpha-methylvalerate, Ethyl .alpha.-methylvalerate, FEMA No. 3488, DTXSID7047198, EINECS 254-384-1, 405SN8638D, AI3-33618, DTXCID5027198, HZPKNSYIDSNZKW-UHFFFAOYSA-, EC 254-384-1, ETHYL 2-METHYLPENTANOATE [FCC], ETHYL 2-METHYLPENTANOATE [FHFI], RefChem:594483, (+-)-ETHYL 2-METHYLPENTANOATE, ETHYL 2-METHYLPENTANOATE, (+-)-, 254-384-1, InChI=1/C8H16O2/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3, Manzanate, MFCD00036564, 2-Methylvaleric Acid Ethyl Ester, UNII-405SN8638D, 2-Methylpentanoic Acid Ethyl Ester, ethyl-2-methyl-pentanoate, SCHEMBL113543, SCHEMBL231045, orb2939655, SCHEMBL1387656, SCHEMBL1619697, SCHEMBL9867845, CHEMBL3186172, SCHEMBL11106925, FEMA 3488, CHEBI:179947, Tox21_302712, LMFA07010860, AKOS009158369, CS-W016383, HY-W015667, Ethyl 2-methylpentanoate, >=98%, FG, (+/-)-ETHYL 2-METHYLPENTANOATE, ETHYL (+/-)-2-METHYLPENTANOATE, NCGC00256866-01, LS-13510, CAS-39255-32-8, ETHYL 2-METHYLPENTANOATE, (+/-)-, E0801, NS00004474, E75820, F544665, Q6753428, Ethyl 2-methylpentanoate, analytical reference material
Theoretical properties:
molecular_formula: C8H16O2
molecular_weight: 144.21 g/mol
exact_mass: 144.115029749 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 10
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 0.859-0.865
Descriptions:
pubchem: Ethyl 2-methylpentanoate is a fatty acid ester.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Manzanate is a flavor ingredient which has a fruity apple smell and with aspects of cider and sweet pineapple.
Compound: D-xylonic acid
SMILES: O=C(O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIKey: QXKAIJAYHKCRRA-FLRLBIABSA-N
Synonyms: D-xylonic acid, 526-91-0, (2R,3S,4R)-2,3,4,5-tetrahydroxypentanoic acid, Xylonic acid, D-, OCI0V55QO1, CHEBI:48093, DTXSID701028292, RefChem:919588, GlyTouCan:G61430RY, DTXCID901513873, G61430RY, Xylonic acid, d-xylonic acid lithium salt, Xylonic acid, DL-, 17828-56-7, DA38Q87GYH, rel-(2R,3S,4R)-2,3,4,5-Tetrahydroxypentanoic acid, C5H10O6, D-Xylonic acid lithium, UNII-DA38Q87GYH, UNII-OCI0V55QO1, orb2695115, orb2695512, SCHEMBL15186907, QXKAIJAYHKCRRA-FLRLBIABSA-N, MFCD25541489, FX165913, CS-0453332, C00502, G79284, D-Xylonic acid lithium salt, >=95.0% (TLC), Q3325795, TK8
Theoretical properties:
molecular_formula: C5H10O6
molecular_weight: 166.13 g/mol
exact_mass: 166.04773803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 11
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: D-xylonic acid is a xylonic acid with D configuration. It is a conjugate acid of a D-xylonate. It is an enantiomer of a L-xylonic acid.
chebi: A xylonic acid with <small>D</small> configuration.
wikipedia: Xylonic acid is the organic compound with the formula HOCH2CH(OH)CH(OH)CH(OH)CO2H.  It is an oxidized derivative of  xylose.  Xylonic acid is a colorless, water-soluble solid. Several isomers are known, all being classified as sugar acids, several of which can be obtained by oxidation of the corresponding pentoses.  The C-2 epimer of xylonic acid is known as lyxonic acid.
Like other sugar acids, xylonic acid readily converts to a lactone (RN 15384-37-9) by dehydration.  Lyxonic acid behaves similarly.
Genetically engineered Pseudomonas fragi converts D-xylose to D-xylonic acid.  Decarboxylation of the xylonic acid by a strain of Escherichia coli  give 1,2,4-butanetriol, which is of commercial interest.
Compound: 6-O-alpha-D-Galactopyranosyl-D-fructofuranose
SMILES: O1[C@H](OC[C@H]2OC(O)(CO)[C@H]([C@@H]2O)O)[C@H](O)[C@@H](O)[C@H]([C@H]1CO)O
InChIKey: PVXPPJIGRGXGCY-XIOYNQKVSA-N
Synonyms: 6-O-alpha-D-Galactopyranosyl-D-fructofuranose, DTXSID101028294, RefChem:935952, GlyTouCan:G61074NT, DTXCID301513875, G61074NT, SCHEMBL29357474, CHEBI:178403, Q6812292, (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane-3,4,5-triol
Theoretical properties:
molecular_formula: C12H22O11
molecular_weight: 342.30 g/mol
exact_mass: 342.11621151 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 190 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Melibiulose is a glycoside.
Compound: Cyclohexanehexone
SMILES: O=C1C(=O)C(=O)C(=O)C(C1=O)=O
InChIKey: PKRGYJHUXHCUCN-UHFFFAOYSA-N
Synonyms: Cyclohexanehexone, 527-31-1, hexaketocyclohexane, Triquinoyl, Cyclohexanehexaone, cyclohexane-1,2,3,4,5,6-hexone, Trichinoyl, 7ZR8062LFD, 1,2,3,4,5,6-Cyclohexanehexone, EINECS 208-412-4, NSC 65879, NSC-65879, J6.668K, DTXSID80200662, RefChem:786175, DTXCID10123153, 208-412-4, cyclohexane-1,2,3,4,5,6-hexaone, MFCD00149075, Hexaoxocyclohexane, UNII-7ZR8062LFD, C6O6, NSC65879, Triquinoyl [WHO-DD], HEXAKETOCYCLOHEXANE OCTAHYDRATE 97, NCIOpen2_000277, SCHEMBL437006, Cyclohexane-hexone, octahydrate, PKRGYJHUXHCUCN-UHFFFAOYSA-N, 95% (contains 40-44%Water), MFCD00001652, AKOS006230066, DS-7368, FH32390, SY057120, DB-004023, NS00042890, ST50824926, D70058, F462632, F615115, Q587285
Theoretical properties:
molecular_formula: C6O6
molecular_weight: 168.06 g/mol
exact_mass: 167.96948772 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 102 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclohexanehexone, also known as hexaketocyclohexane and triquinoyl, is an organic compound with formula C6O6, the sixfold ketone of cyclohexane. It is an oxide of carbon (an oxocarbon), a hexamer of carbon monoxide.
The compound is expected to be highly unstable, even less stable than the cyclohexanehexathione analog, and as of 1999 had only been observed as an ionized fragment during mass spectrometry studies.
Compound: 3617-57-0
SMILES: O=C1C(=O)C(=O)C(C1=O)=O
InChIKey: YVVXMBHAKNKELS-UHFFFAOYSA-N
Synonyms: 3617-57-0, RefChem:1051907, 1,2,3,4,5-Cyclopentanepentone, Cyclopentanepentone, Leuconic acid, cyclopentane-1,2,3,4,5-pentone, Cyclopentane-1,2,3,4,5-pentaone, cyclopentanepentaone, SCHEMBL12433546, DTXSID90486718, Q3008556
Theoretical properties:
molecular_formula: C5O5
molecular_weight: 140.05 g/mol
exact_mass: 139.97457310 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 85.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclopentanepentone, also known as leuconic acid, is a hypothetical organic compound with formula C5O5, the fivefold ketone of cyclopentane. It would be an oxide of carbon (an oxocarbon), indeed a pentamer of carbon monoxide.
As of 2000, the compound had yet to be synthesized in bulk, but there have been reports of trace synthesis.
Compound: Cyclohexanedodecol
SMILES: OC1(O)C(O)(O)C(O)(O)C(O)(O)C(C1(O)O)(O)O
InChIKey: MZIPHGCOJCDHPI-UHFFFAOYSA-N
Synonyms: Cyclohexanedodecol, Dodecahydroxycyclohexane, NSC-243155, UNII-I1Z9VS3H64, I1Z9VS3H64, NSC 243155, 1,1,2,2,3,3,4,4,5,5,6,6-cyclohexanedodecol, DTXSID90203381, RefChem:135397, DTXCID90125872, 54890-03-8, cyclohexane-1,1,2,2,3,3,4,4,5,5,6,6-dodecol, NSC243155, SCHEMBL13858821, DB-264686, Q3033693
Theoretical properties:
molecular_formula: C6H12O12
molecular_weight: 276.15 g/mol
exact_mass: 276.03287581 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 243 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dodecahydroxycyclohexane is an organic compound with molecular formula C6O12H12 or C6(OH)12 or (C(OH)2)6. It is a sixfold geminal diol with a cyclohexane backbone and can be regarded as a sixfold hydrate of cyclohexanehexone (C6O6).
Compound: Cyclopentanedecol
SMILES: OC1(O)C(O)(O)C(O)(O)C(C1(O)O)(O)O
InChIKey: DYYJKUCFQJABMU-UHFFFAOYSA-N
Synonyms: Cyclopentanedecol, 595-03-9, cyclopentane-1,1,2,2,3,3,4,4,5,5-decol, decahydroxycyclopentane, SCHEMBL20590239, DTXSID30486717, Q3042431
Theoretical properties:
molecular_formula: C5H10O10
molecular_weight: 230.13 g/mol
exact_mass: 230.02739651 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 202 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Decahydroxycyclopentane is an organic compound with formula C5O10H10 or C5(OH)10. It is a fivefold geminal diol on a cyclopentane backbone.
The compound can be regarded as the fivefold hydrate of cyclopentanepentone. Indeed, the product referred to in the literature and trade as "cyclopentanepentone pentahydrate" (C5O5·5H2O) is now believed to be the decahydroxycyclopentane.
The compound was synthesized by Heinrich Will in 1861, although for a long time it was believed to be a hydrate of C5O5. It can be prepared by oxidation of croconic acid C5O3(OH)2 with nitric acid. It can be isolated as water-soluble colorless crystals that melt with dehydration at about 115 °C, and slowly decompose at about 160 °C.
Compound: EGLU
SMILES: O=C(O)[C@@](N)(CCC(=O)O)CC
InChIKey: QFYBYZLHPIALCZ-ZETCQYMHSA-N
Synonyms: EGLU, 170984-72-2, (2S)-2-amino-2-ethylpentanedioic acid, (S)-2-Amino-2-ethylpentanedioic acid, (2S)-alpha-EGLU, (2s)-alpha-ethylglutamic acid, (s)-alpha-ethylglutamate, 2-Ethyl-L-glutamic acid, Tocris-0971, SCHEMBL179812, (2S)--EGLU, GTPL1400, orb1709788, CHEMBL1450466, DTXSID50415504, PDSP1_000045, AKOS006275556, NCGC00024911-01, NCGC00024911-02, DA-73045, MS-32925, HY-101332, CS-0021171, NS00124655, T11165, Q5323047
Theoretical properties:
molecular_formula: C7H13NO4
molecular_weight: 175.18 g/mol
exact_mass: 175.08445790 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: The Omlet Ltd Eglu is a brand of chicken coop marketed in the UK.  The Eglu is intended for small-scale, backyard chicken keeping.  The original design was created by four graduates from the Royal College of Art.
Compound: Orobol
SMILES: O=c1c2c(occ1-c3cc(O)c(O)cc3)cc(O)cc2O
InChIKey: IOYHCQBYQJQBSK-UHFFFAOYSA-N
Synonyms: Orobol, 480-23-9, Isoluteolin, 3',4',5,7-Tetrahydroxyisoflavone, 3'-hydroxygenistein, 5,7,3',4'-Tetrahydroxyisoflavone, Norsantal, 3-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, LU8UZM1T51, CHEBI:69437, NSC-678114, 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3,4-dihydroxyphenyl)-, DTXSID20197380, RefChem:168568, DTXCID30119871, 3-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, NSC678114, Isoflavone, 3',4',5,7-tetrahydroxy-, 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one, Santol, 3'-hydroxy-genistein, UNII-LU8UZM1T51, BRN 0292790, 5,7-Dihydroxy-3-(3,4-dihydroxyphenyl)-4H-1-benzopyran-4-one, NSC 678114, 5-18-05-00318 (Beilstein Handbook Reference), SCHEMBL662881, CHEMBL241609, orb1297257, SCHEMBL29612434, SCHEMBL30509120, 5,3',4'-Tetrahydroxyisoflavone, GLXC-17802, HY-N3127, 3',4'.5,7-Tetrahydroxyisoflavone, BDBM50025463, LMPK12050251, AKOS024284499, FS-9917, DA-56487, FO137892, ST077113, CS-0023317, NS00116304, E88810, Q7103718, 5,7-dihydroxy-3-(3,4-dihydroxyphenyl)-4-1H-benzopyran-4-one
Theoretical properties:
molecular_formula: C15H10O6
molecular_weight: 286.24 g/mol
exact_mass: 286.04773803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Orobol is a member of the class of 7-hydroxyisoflavones which consists of isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4'. It has been isolated from the mycelia of Cordyceps sinensis. It has a role as a radical scavenger, an anti-inflammatory agent, a plant metabolite and a fungal metabolite. It is functionally related to an isoflavone.
chebi: A member of the class of  7-hydroxyisoflavones which consists of isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4'. It has been isolated from the mycelia of <em>Cordyceps sinensis</em>.
chembl: OROBOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Orobol is one of several known isoflavones. It can be isolated from Aspergillus niger or Streptomyces neyagawaensis. It is a potent inhibitor of Phosphoinositide 3-kinase.