JAZL/ChemGist-CHON huggingface dataset:
Compound: Tetrahydrofuran-D8
SMILES: O1C(C([2H])([2H])C(C1([2H])[2H])([2H])[2H])([2H])[2H]
InChIKey: WYURNTSHIVDZCO-SVYQBANQSA-N
Synonyms: Tetrahydrofuran-D8, thf-d8, Octadeuterotetrahydrofuran, Deuterated tetrahydrofuran, (2H4)Tetrahydro(2H4)furan, EINECS 216-898-4, [2H4]tetrahydro[2H4]furan, DTXSID00937620, Furan-d4, tetrahydro-d4-, RefChem:396732, DTXCID501366177, 216-898-4, 1693-74-9, Tetrahydrofuran D8, deuterated thf, MFCD00044238, 2,2,3,3,4,4,5,5-octadeuteriooxolane, Tetrahydrofuran D8 >99.5%, Tetrahydrofuran-d8 99.5atom%D, Tetrahydrofuran-d8 (THF-d8), Tetrahydrofuran-d8 (Reagent grade), Tetrahydrofuran-d8, >=99.5 atom % D, C4D8O, tetrahydrofuran-d, oxolane-d8, Furan-d4, tetrahydro-d4- (6CI,7CI,8CI,9CI); Tetrahydro-d4furan-2,3,4,5-d4; Perdeuterotetrahydrofuran; THF-d8; Tetrahydrofuran-d8; d8-THF, (~2~H_8_)Oxolane, Furan-D4-, tetrahydro-D4-, SCHEMBL479179, orb2299592, CHEBI:193047, MSK001504D8, AKOS015904238, Furan-2,3,4,5-d4, tetrahydro-d4-, Tetrahydrofuran-d8, 99.95 atom % D, AS-75562, D149, SY010447, T2425, T3502, T71908, Q1101317, Tetrahydrofuran-d8, >=99.5 atom % D, contains 1 % (v/v) TMS, Tetrahydrofuran-d8, >=99.5 atom % D, contains 0.03 % (v/v) TMS
Theoretical properties:
molecular_formula: C4H8O
molecular_weight: 80.15 g/mol
exact_mass: 80.107728842 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 8
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxolane-d8 is a volatile organic compound, a member of oxolanes, a saturated organic heteromonocyclic parent, a cyclic ether and a deuterated compound. It has a role as a NMR solvent.
wikipedia: Deuterated tetrahydrofuran (d8-THF) is a colourless, organic liquid at standard temperature and pressure. This heterocyclic compound has the chemical formula C4D8O, and is an isotopologue of tetrahydrofuran. Deuterated THF is used as a solvent in NMR spectroscopy, though its expense can often be prohibitive.
Compound: Pipradrol
SMILES: OC(c1ccccc1)(c2ccccc2)C3NCCCC3
InChIKey: XSWHNYGMWWVAIE-UHFFFAOYSA-N
Synonyms: Pipradrol, Pipralon, Piridrol, Pyridrol, Pyridrole, Pipradol, alpha-Pipradol, Gerodyl, 467-60-7, Pipradrolum, Pipradrolo, alpha-(2-Piperidyl)benzhydrol, diphenyl(piperidin-2-yl)methanol, alpha,alpha-Diphenyl-2-piperidinemethanol, MRD-108, alpha,alpha-Diphenyl-alpha-(2-piperidyl)methanol, S6I030E0DA, DTXSID2023486, 2-PIPERIDINEMETHANOL, alpha,alpha-DIPHENYL-, RefChem:174480, DTXCID903486, N06BX15, 207-394-5, MRD 108, DEA No. 1750, .alpha.-(2-Piperidyl)benzhydrol, 2-Piperidinemethanol, .alpha.,.alpha.-diphenyl-, Alertol, .alpha.,.alpha.-Diphenyl-2-piperidinemethanol, Pipradrolo [DCIT], .alpha.,.alpha.-Diphenyl-.alpha.-(2-piperidyl)methanol, Pipradrol [INN:BAN], Pipradol [INN-Spanish], Pipradrolum [INN-Latin], EINECS 207-394-5, BRN 0229537, UNII-S6I030E0DA, HSDB 8016, .alpha.-Pipradol, Gerodil (Salt/Mix), Meratran (Salt/Mix), Leptidrol (Salt/Mix), PIPRADROL [INN], PIPRADROL [MI], PIPRADROL [WHO-DD], Oprea1_717873, 5-21-04-00070 (Beilstein Handbook Reference), SCHEMBL156360, SCHEMBL6867163, CHEMBL2110938, alpha-(2-Piperidyl)-benzohydrol, CHEBI:135101, Diphenyl(2-piperidinyl)methanol #, STL508163, AKOS015995614, DB11584, NS00017974, .ALPHA.-(2-PIPERIDYL)BENZHYDRYL ALCOHOL, Q2084598, (+/-)-.ALPHA.,.ALPHA.-DIPHENYL-.ALPHA.-(2-PIPERIDINYL)METHANOL
Theoretical properties:
molecular_formula: C18H21NO
molecular_weight: 267.4 g/mol
exact_mass: 267.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 32.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystals from hexane
color: Crystals from hexane
melting_point: 97.5 °C
Descriptions:
pubchem: Pipradrol is a diarylmethane.
chembl: PIPRADROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pipradrol, also known by its brand name Meratran, is a mild central nervous system stimulant that acts as a norepinephrine-dopamine reuptake inhibitor. Developed in the United States in the 1940s and patented in 1953, pipradrol was initially marketed as an antidepressant in the mid-1950s. It was subsequently used as an adjunct treatment for various conditions, including obesity, senile dementia, narcolepsy, and schizophrenia.
Despite its initial promise and relatively mild stimulant effects compared to stronger alternatives, concerns about its abuse potential led to its regulation and withdrawal from widespread use in many countries during the late 1970s. Pipradrol is now classified as a controlled substance in several nations, including the United Kingdom, where it is typically placed in less restrictive drug schedules due to its lower abuse potential compared to other stimulants.
Compound: Vinconate
SMILES: O=C(OC)C=1n2c3c(cccc3)c4c2C(N(CC)CC4)CC1
InChIKey: JWOSSISWAJNJIA-UHFFFAOYSA-N
Synonyms: Vinconate, 70704-03-9, Vinconato, chanodesethylapovincamine, Vinconatum, 807MP0MJ61, DTXSID40867937, methyl 3-ethyl-2,3,3a,4-tetrahydro-1H-indolo(3,2,1-de)(1,5)naphthyridine-6-carboxylate, Methyl 3-ethyl-2,3,3a,4-tetrahydro-1H-indolo[3,2,1-de][1,5]naphthyridine-6-carboxylate, RefChem:934038, DTXCID80816085, 274-789-7, Vinconate [INN], Vinconate, (-)-, Vinconate, (+)-, 889S74L2KZ, USR9X88XYU, UNII-889S74L2KZ, OC-340, OM-853, 1H-Indolo(3,2,1-de)(1,5)naphthyridine-6-carboxylic acid, 3-ethyl-2,3,3a,4-tetrahydro-, methyl ester, (-)-, 767257-65-8, methyl 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaene-2-carboxylate, Vincantemat, 1H-Indolo(3,2,1-de)(1,5)naphthyridine-6-carboxylic acid, 3-ethyl-2,3,3a,4-tetrahydro-, methyl ester, (+)-, 753420-20-1, Vinconatum [INN-Latin], Vinconato [INN-Spanish], UNII-807MP0MJ61, EINECS 274-789-7, Chanodesethylapovincmine, VINCONATE [MI], UNII-USR9X88XYU, SCHEMBL195244, orb1707780, CHEMBL2107714, JWOSSISWAJNJIA-UHFFFAOYSA-N, HY-U00316, AKOS040740958, CS-7317, (+-)-Methyl 4-ethyl-3a,4,5,6-tetrahydro-3H-indolo(3.2.1-de)(1,5)naphthyridin-1-carboxylat, 1H-Indolo(3,2,1-de)(1,5)naphthyridine-6-carboxylic acid, 2,3,3a,4-tetrahydro-3-ethyl-, methyl ester, 79087-56-2, DA-68595, NS00062661, Q7932298, (+-)-Methyl 3-ethyl-2,3,3a,4-tetrahydro-1H-indolo(3,2,1-de)(1,5)naphthyridine-6-carboxylate, 1H-Indolo(3,2,1-de)(1,5)naphthyridine-6-carboxylic acid, 3-ethyl-2,3,3a,4-tetrahydro-, methyl ester, (+-)-
Theoretical properties:
molecular_formula: C18H20N2O2
molecular_weight: 296.4 g/mol
exact_mass: 296.152477885 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 34.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: VINCONATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Vinconate is a synthetic vincamine analog used as a nootropic.
Vinconate, even when systemically administered, enhances the endogenous release of dopamine in the striatum, probably via the stimulation of presynaptic muscarinic receptors.
Compound: Phenallymal
SMILES: O=C1NC(=O)C(c2ccccc2)(CC=C)C(N1)=O
InChIKey: WOIGZSBYKGQJGL-UHFFFAOYSA-N
Synonyms: Phenallymal, Alphenal, Phenallymalum, Allofenyl, Alphenate, Fenallymal, Prophenal, Alpheba, Allophenylum, Alphasem, Tubergal, 115-43-5, 5-Allyl-5-phenylbarbituric acid, 5-Phenyl-5-allylbarbituric acid, BARBITURIC ACID, 5-ALLYL-5-PHENYL-, 5-Allyl-5-phenylbarbitursaeure, Acido 5-fenil-5-allilbarbiturico, EINECS 204-089-9, BRN 0227510, 7T7L08Q9JI, Acido 5-fenil-5-allilbarbiturico [Italian], PHENALLYMAL [MI], 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-5-(2-propenyl)-, 5-Phenyl-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione, DTXSID60150919, 5-24-09-00334 (Beilstein Handbook Reference), RefChem:860519, DTXCID9073410, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-5-(2-propenyl)-(9CI), 204-089-9, 5-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione, Luxomnin, Dorlotin, Alphenal (1mg/ml in Acetonitrile), UNII-7T7L08Q9JI, SCHEMBL715099, 5-allyl-5-phenylpyrimidine-2,4,6(1h,3h,5h)-trione, SCHEMBL4384790, CHEBI:134993, 5-phenyl-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione, Alphenal (1 mg/ml in Acetonitrile), MSK162599, STK299181, AKOS003382444, 5-ALLYL-5-PHENYL-BARBITURIC ACID, NS00023739, Q414954, SR-01000883751, SR-01000883751-1, 5-Allyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione #, 5-phenyl-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
Theoretical properties:
molecular_formula: C13H12N2O3
molecular_weight: 244.25 g/mol
exact_mass: 244.08479225 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phenallymal is a member of barbiturates.
wikipedia: Alphenal, also known as 5-allyl-5-phenylbarbituric acid, is a barbiturate derivative developed in the 1920s. It has primarily anticonvulsant properties and was used occasionally for the treatment of epilepsy or convulsions, although not as commonly as better known barbiturates such as phenobarbital.
LD50: Mouse (Oral): 280 mg/kg
Compound: Aminomethanol
SMILES: OCN
InChIKey: XMYQHJDBLRZMLW-UHFFFAOYSA-N
Synonyms: Aminomethanol, Methanolamine, 3088-27-5, carbinolamine, T8C993J0UB, DTXSID50184884, RefChem:811615, DTXCID90107375, UNII-T8C993J0UB, Methanol, amino- (7CI,8CI,9CI), Adenosine Impurity 37, SCHEMBL19053, SCHEMBL212625, SCHEMBL248177, SCHEMBL294036, SCHEMBL379415, SCHEMBL1407929, SCHEMBL5517601, SCHEMBL5691326, SCHEMBL6219842, SCHEMBL9956019, MFCD19203409, AKOS006340976, SY257460, G83344, Q6120321
Theoretical properties:
molecular_formula: CH5NO
molecular_weight: 47.057 g/mol
exact_mass: 47.037113783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Aminomethanol or methanolamine is the amino alcohol with the chemical formula of H2NCH2OH. With an amino group and an alcohol group on the same carbon atom, the compound is also an hemiaminal. 
In aqueous solution, methanolamine exists in equilibrium with formaldehyde and ammonia.  It is an intermediate en route to hexamethylenetetramine. The reaction can be conducted in gas phase and in solution.
Compound: Cyclopentobarbital
SMILES: O=C1NC(=O)C(C2C=CCC2)(CC=C)C(N1)=O
InChIKey: XOVJAYNMQDTIJD-UHFFFAOYSA-N
Synonyms: Cyclopentobarbital, 76-68-6, 5-Allyl-5-(2-cyclopenten-1-yl)barbituric acid, cyclopentenylallylbarbituric acid, 2230XWG55Q, RefChem:581073, 200-979-6, Allylpental, Cyclopental, Cyclopal, Cyclopen, Dormisan, Allylcyclopentenylbarbital, Ciclopal, Cyclopentenyl allylbarbituric acid, 5-Allyl-5-(2-cyclopentenyl)barbituric acid, BARBITURIC ACID, 5-ALLYL-5-(2-CYCLOPENTENYL)-, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-cyclopenten-1-yl)-5-(2-propenyl)-, 5-(2-Cyclopenten-1-yl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione, Cyclopentobarbitone, Cyclopentobarbital (1.0mg/ml in Acetonitrile), EINECS 200-979-6, 5-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione, BRN 0234280, UNII-2230XWG55Q, 5-24-09-00269 (Beilstein Handbook Reference), SCHEMBL713311, CYCLOPENTOBARBITAL [MI], DTXSID90871549, CHEBI:134951, 5-(Cyclopent-2-en-1-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione, NS00041057, Cyclopentobarbital (1 mg/ml in Acetonitrile), Q5198932, 5-Allyl-5-(2-cyclopenten-1-yl)-2,4,6(1H,3H,5H)-pyrimidinetrione #, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2-cyclopenten-1-yl)-5-(2-propen-1-yl)-
Theoretical properties:
molecular_formula: C12H14N2O3
molecular_weight: 234.25 g/mol
exact_mass: 234.10044231 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyclopentobarbital is a member of barbiturates.
wikipedia: Cyclopentobarbital sodium (Cyclopal, Dormisan) is a barbiturate derivative invented in the 1940s. It has sedative and anticonvulsant properties, and was used primarily as an anaesthetic in veterinary medicine.  Cyclopal is considered similar in effects to phenobarbital but lasts almost three times as long, and is considered a long-acting barbiturate with a fairly slow onset of action.
Compound: PROBARBITAL
SMILES: O=C1NC(=O)C(C(C)C)(CC)C(N1)=O
InChIKey: HHLXJTDUHFBYAU-UHFFFAOYSA-N
Synonyms: PROBARBITAL, Probarbitone, Ipral, 5-Ethyl-5-isopropylbarbituric acid, 76-76-6, Barbituric acid, 5-ethyl-5-isopropyl-, R87TF75S6O, 5-Ethyl-5-(1-methylethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylethyl)-, NSC-120742, DTXSID30226897, RefChem:1072892, DTXCID60149388, Vasalgin, Ethylisopropylbarbituric acid, Isopropyl ethyl barbituric acid, NSC 120742, 5-ethyl-5-propan-2-yl-1,3-diazinane-2,4,6-trione, BRN 0167241, UNII-R87TF75S6O, 5-ethyl-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione, 5-24-09-00159 (Beilstein Handbook Reference), SCHEMBL715090, orb2815509, 5-ethyl-5-isopropylpyrimidine-2,4,6(1h,3h,5h)-trione, CHEMBL2110696, HHLXJTDUHFBYAU-UHFFFAOYSA-N, NSC120742, AKOS006273375, WLN: T6VMVMV FHJ FY1&1 F2, 5-ETHYL-5-ISOPROPYL-BARBITURIC ACID, NS00114089, Q7246894, 5-Ethyl-5-isopropyl-2,4,6(1H,3H,5H)-pyrimidinetrione #, 2,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylethyl)-, 5-ETHYL-5-ISOPROPYLHEXAHYDROPYRIMIDINE-2,4,6-TRIONE, pyrimidine-2,4,6(1H,3H,5H)-trione, 5-ethyl-5-isopropyl-
Theoretical properties:
molecular_formula: C9H14N2O3
molecular_weight: 198.22 g/mol
exact_mass: 198.10044231 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PROBARBITAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Probarbital (trade names Ipral, Vasalgin) is a barbiturate derivative invented in the 1920s. It has sedative, hypnotic and anticonvulsant properties.
Compound: PROPERIDINE
SMILES: O=C(OC(C)C)C1(c2ccccc2)CCN(C)CC1
InChIKey: XJKQCILVUHXVIQ-UHFFFAOYSA-N
Synonyms: PROPERIDINE, Ipropethidine, Gevelina, Isopedine, Properidin, Properidina, Properidinum, 561-76-2, Properidine [INN:BAN:DCF], Properidinum [INN-Latin], Isopropyl 1-methyl-4-phenylpiperidine-4-carboxylate, Properidina [INN-Spanish], UNII-R1493W1CJ0, IDS-NP-015, Isopropyl 1-methyl-4-phenylisonipecotate, R1493W1CJ0, EINECS 209-222-4, PROPERIDINE [INN], 4-Piperidinecarboxylic acid, 1-methyl-4-phenyl-, 1-methylethyl ester, 1-Methyl-4-phenylpiperidine-4-carboxylic acid isopropyl ester, DTXSID20204644, Properidine (INN), Isonipecotic acid, 1-methyl-4-phenyl-, isopropyl ester, Properidinum (INN-Latin), Properidina (INN-Spanish), 1-Methyl-4-phenylisonipecotic acid, isopropyl ester, Isopropyl 1-methyl-4-phenyl-4-piperidinecarboxylate, RefChem:176403, DTXCID50127135, 209-222-4, XJKQCILVUHXVIQ-UHFFFAOYSA-N, propan-2-yl 1-methyl-4-phenylpiperidine-4-carboxylate, Pethidine EP Impurity G, 1-Methylethyl 1-Methyl-4-phenylpiperidine-4-carboxylate (Properidine), Pethidine impurity 5, SCHEMBL25199, DEA No. 9644, CHEMBL2105312, NS00033475, D13025, Q7250190, Properidine (1-Methylethyl 1-Methyl-4-phenyl-piperidine-4-carboxylate), Properidine (1-Methylethyl 1-Methyl-4-phenyl-piperidine-4-carboxylate) 1.0 mg/ml in Methanol
Theoretical properties:
molecular_formula: C16H23NO2
molecular_weight: 261.36 g/mol
exact_mass: 261.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 19
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PROPERIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Properidine is an opioid, an analgesic, and the isopropyl analog of pethidine.  Properidine is under international control and is listed in the United States under the Controlled Substances Act (1970) as a Schedule I substance. It is a narcotic, with an Administrative Controlled Substances Code Number (ACSCN) of 9644 and a 2 gramme annual aggregate manufacturing quota as of 2014. The salt in use is hydrochloride, with a free base conversion ratio of 0.88.
Compound: 1,8-Octanediol
SMILES: OCCCCCCCCO
InChIKey: OEIJHBUUFURJLI-UHFFFAOYSA-N
Synonyms: 1,8-Octanediol, Octane-1,8-diol, Octanediol, 1,8-Dihydroxyoctane, UNII-806K32R50Z, ORISTAR OTD, EINECS 211-090-8, NSC-81228, .OMEGA.-OCTANEDIOL, 806K32R50Z, DTXSID2022416, CHEBI:44630, 1,8-OCTAMETHYLENE GLYCOL, .ALPHA.,.OMEGA.-OCTANEDIOL, NSC 81228, OMEGA-OCTANEDIOL, RefChem:73781, OCTANEDIOL [INCI], ALPHA,OMEGA-OCTANEDIOL, DTXCID702416, CHEBI:37872, OEIJHBUUFURJLI-UHFFFAOYSA-N, 629-41-4, Octamethylene glycol, MFCD00002989, Octan-1,8-diol, 31762-64-8, 1,8-Octandiol, 1,8-Octanediol, 98%, SCHEMBL22427, BIDD:ER0591, orb2939860, SCHEMBL1004944, SCHEMBL3631489, SCHEMBL3764660, SCHEMBL8672573, SCHEMBL11230353, SCHEMBL19411337, BDBM22602, NSC81228, AC-662, CCG-40427, LMFA05000683, SBB060739, AKOS015856564, CS-W018224, FO30317, AS-12687, ODI, SY006277, NS00035225, O0024, ST50824036, EN300-85286, O12036, F078005, Q3348792
Theoretical properties:
molecular_formula: C8H18O2
molecular_weight: 146.23 g/mol
exact_mass: 146.130679813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 10
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Octane-1,8-diol is an octanediol.
wikipedia: 1,8-Octanediol, also known as octamethylene glycol, is a diol with the molecular formula HO(CH2)8OH, a white solid. It can be produced with high purity by hydrogenation of esters of suberic acid.
1,8-Octanediol, which has a low melting temperature, can be found at high purity for relatively low cost.  These characteristics are ideal for a reference material at moderate temperature in the context of solid-liquid Phase-Changing Materials (PCMs).
1,8-Octanediol dihexanoate strongly attracts adult male Parallelostethus attenuatus click beetles, and the pheromone of this species may consist entirely of this compound.
Compound: Lotaustralin
SMILES: O1[C@@H](O[C@@](C#N)(CC)C)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: WEWBWVMTOYUPHH-QHAQEBJBSA-N
Synonyms: Lotaustralin, 534-67-8, P588137A94, DTXSID30897501, (2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile, (2R)-2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butanenitrile, (2R)-2-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butanenitrile, (2R)-2-methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)butanenitrile, (2R)-2-methyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutanenitrile, (2R)-2-methyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-butanenitrile, RefChem:154121, DTXCID601326857, C08334, (R)-2-methyl-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)butanenitrile, (R)-Lotaustralin, AC1L9B81, UNII-P588137A94, SureCN42924, SCHEMBL42924, CHEBI:6542, orb3139323, (2R)-2-(beta-D-Glucopyranosyloxy)-2-methylbutanenitrile, ZINC04097529, AKOS040752682, ML10456, DA-55011, NS00094436, 2-(?-D-Glucopyranosyloxy)-2-methylbutyronitrile, Q905492, 2-hydroxy-2-methylbutyronitrile-beta-D-glucopyranoside, (R)-2-(beta-D-Glucopyranosyloxy)-2-methylbutyronitrile, (2R)-2-(beta-D-Glucopyranosyloxy)-2-methyl-butanenitrile;, 2(R)-hydroxy-2-methylbutyronitrile-beta-D- glucopyranoside, .BETA.-D-GLUCOPYRANOSYLOXY-2-METHYLBUTYRONITRILE (R), Butanenitrile, 2-(beta-D-glucopyranosyloxy)-2-methyl-, (R)-, BUTANENITRILE, 2-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-METHYL-, (2R)-
Theoretical properties:
molecular_formula: C11H19NO6
molecular_weight: 261.27 g/mol
exact_mass: 261.12123733 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 123 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Lotaustralin is a cyanogenic glycoside.
wikipedia: Lotaustralin is a cyanogenic glucoside found in small amounts in Fabaceae austral trefoil (Lotus australis), cassava (Manihot esculenta), lima bean (Phaseolus lunatus), roseroot (Rhodiola rosea) and white clover (Trifolium repens), among other plants. Lotaustralin is the glucoside of methyl ethyl ketone cyanohydrin and is structurally related to linamarin, the acetone cyanohydrin glucoside also found in these plants. Both lotaustralin and linamarin may be hydrolyzed by the enzyme linamarase to form glucose and a precursor to the toxic compound hydrogen cyanide.
Compound: 2-Diphenylmethylpiperidine
SMILES: N1C(C(c2ccccc2)c3ccccc3)CCCC1
InChIKey: RWTNXJXZVGHMGI-UHFFFAOYSA-N
Synonyms: 2-Diphenylmethylpiperidine, 2-DPMP, RefChem:585826, 2-benzhydrylpiperidine, 519-74-4, Desoxypipradrol, 2-(Diphenylmethyl)piperidine, Deoxypipradol, Piperidine, 2-(diphenylmethyl)-, 49UNK1BV8T, MFCD02663618, UNII-49UNK1BV8T, Desoxypipradol, Piperidine,2-(diphenylmethyl)-, HSDB 8015, EINECS 208-276-6, Desoxypipradrol (1mg/mL in Methanol), 2-Diphenylmethyl-piperidine, Oprea1_652788, SCHEMBL729266, SCHEMBL2966244, (+/-)-DESOXYPIPRADROL, DTXSID90897502, BBL020743, STK893433, AKOS001476367, LE-0263, 2-DIPHENYLMETHYLPIPERIDINE [HSDB], FD111892, PD048829, NS00017679, Q414480
Theoretical properties:
molecular_formula: C18H21N
molecular_weight: 251.4 g/mol
exact_mass: 251.167399674 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Orthrhombic from petroleum
color: Orthrhombic from petroleum
boiling_point: BP: 150 °C at 0.01 mm Hg
melting_point: 66 °C
Descriptions:
wikipedia: Desoxypipradrol, also known as 2-⁠diphenylmethylpiperidine (2-DPMP), is a drug developed by Ciba in the 1950s which acts as a norepinephrine-dopamine reuptake inhibitor (NDRI).