JAZL/ChemGist-CHON huggingface dataset:
Compound: cycrimine
SMILES: OC(c1ccccc1)(C2CCCC2)CCN3CCCCC3
InChIKey: SWRUZBWLEWHWRI-UHFFFAOYSA-N
Synonyms: cycrimine, 77-39-4, Cicrimina, Cycriminum, (+-)-cycrimine, 1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol, alpha-Cyclopentyl-alpha-phenyl-1-Piperidinepropanol, 543567RFQQ, CHEBI:59692, DTXSID50861769, 1-Piperidinepropanol, alpha-cyclopentyl-alpha-phenyl-, RefChem:130055, DTXCID50810651, alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol.HCl, 201-024-6, 1-Piperidinepropanol, a-cyclopentyl-a-phenyl-, 1-cyclopentyl-1-phenyl-3-piperidin-1-ylpropan-1-ol, 1-Piperidinepropanol, .alpha.-cyclopentyl-.alpha.-phenyl-, .alpha.-Cyclopentyl-.alpha.-phenyl-1-piperidinepropanol, Cycriminum [INN-Latin], Cicrimina [INN-Spanish], Cycrimine [INN:BAN], 1-Phenyl-1-cyclopentyl-3-piperidino-1-propanol, UNII-543567RFQQ, alpha-Cyclopentyl-alpha-phenyl-1-piperidinepropanol; 1-Phenyl-1-cyclopentyl-3-piperidino-1-propanol; Pagitane, EINECS 201-024-6, (+/-)-cycrimine, CYCRIMINE [INN], CYCRIMINE [WHO-DD], SCHEMBL249004, orb1689448, CHEMBL1201227, EBC-26465, DB00942, NCGC00521081-01, DA-72494, HY-119918, CS-0078367, NS00041059, EN300-18563603, L000920, Q5199107, 1-cyclopentyl-1-phenyl-3-piperidin-1-yl-propan-1-ol, 1-Cyclopentyl-1-phenyl-3-(1-piperidinyl)-1-propanol #
Theoretical properties:
molecular_formula: C19H29NO
molecular_weight: 287.4 g/mol
exact_mass: 287.224914549 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 112-113
solubility: 9.09e-03 g/L
Descriptions:
pubchem: Cycrimine is a member of the class of piperidines that is 3-(piperidin-1-yl)propan-1-ol in which one of the hydrogen atoms at the 1-position is substituted by cyclopentyl, and the other is substituted by phenyl. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease. It has a role as an antiparkinson drug, a muscarinic antagonist and an antidyskinesia agent. It is a member of piperidines, a tertiary alcohol and a tertiary amino compound.
chebi: A member of the class of piperidines that is 3-(piperidin-1-yl)propan-1-ol in which one of the hydrogen atoms at the 1-position is substituted by cyclopentyl, and the other is substituted by phenyl. A central anticholinergic, it is used as its hydrochloride salt in the management and treatment of Parkinson's disease.
chembl: CYCRIMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Cycrimine (trade name Pagitane) is an anticholinergic drug used in the treatment of Parkinson's disease. It is an antagonist of muscarinic acetylcholine receptor M1.
Compound: Desacetylmetipranolol
SMILES: O(c1c(c(c(O)c(c1)C)C)C)CC(O)CNC(C)C
InChIKey: HHMMIZFWFLNZEU-UHFFFAOYSA-N
Synonyms: Desacetylmetipranolol, Deacetyltrimepranol, 57193-14-3, Deacetylmetipranolol, 5GA6I7V01M, DTXSID30972645, 1-(2,3,5-Trimethyl-4-hydroxyphenoxy)-3-isopropylamino-2-propanol hydrochloride, Phenol, 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)-2,3,5-trimethyl-, hydrochloride, RefChem:132116, DTXCID401400112, 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-2,3,6-trimethylphenol, 4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)-2,3,6-TRIMETHYLPHENOL HYDROCHLORIDE, Vufb 6502, UNII-5GA6I7V01M, orb1986208, SCHEMBL21531493, 4-{2-Hydroxy-3-[(propan-2-yl)amino]propoxy}-2,3,6-trimethylphenol, AKOS024326800, Q5263590, 4-[2-hydroxy-3-(isopropylamino)propoxy]-2,3,6-trimethylphenol, PHENOL, 4-(2-HYDROXY-3-((1-METHYLETHYL)AMINO)PROPOXY)-2,3,6-TRIMETHYL-
Theoretical properties:
molecular_formula: C15H25NO3
molecular_weight: 267.36 g/mol
exact_mass: 267.18344366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 61.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Desacetylmetipranolol is the active metabolite of metipranolol.
Compound: Nooglutil
SMILES: O=C(N[C@H](C(=O)O)CCC(=O)O)c1cncc(c1)O
InChIKey: XFZGYOJFPGPYCS-QMMMGPOBSA-N
Synonyms: Nooglutil, 112193-35-8, Nooglutyl, ONK-10, N-5-(Hydroxynicotinoyl)-l-glutamic acid, 09UM5JOS3W, N-(5-hydroxynicotinyl)glutamic acid, ONK10, L-Glutamic acid, N-((5-hydroxy-3-pyridinyl)carbonyl)-, DTXSID90920687, RefChem:166519, DTXCID801349592, (5-hydroxynicotinoyl)-L-glutamic acid, (2S)-2-[(5-hydroxypyridine-3-carbonyl)amino]pentanedioic acid, (2S)-2-[(5-HYDROXYPYRIDIN-3-YL)FORMAMIDO]PENTANEDIOIC ACID, N-(5-hydroxynicotinoyl)-l-glutamic acid, UNII-09UM5JOS3W, BRN 4200454, (2S)-2-((5-HYDROXYPYRIDINE-3-CARBONYL)AMINO)PENTANEDIOIC ACID, orb1695874, SCHEMBL2497750, SCHEMBL31004041, XFZGYOJFPGPYCS-QMMMGPOBSA-N, n-(5-oxynicotinoyl)-l-glutamic acid, AKOS013164096, N-(5-Hydroxypyridine-3-carbonyl)-L-glutamic acid, Q15425767, N-5-(HYDROXYNICOTINOYL)-L-GLUTAMIC ACID [WHO-DD]
Theoretical properties:
molecular_formula: C11H12N2O6
molecular_weight: 268.22 g/mol
exact_mass: 268.06953611 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nooglutyl is a nootropic agent that was studied at the Research Institute of Pharmacology, Russian Academy of Medical Sciences as a potential treatment for amnesia.
In animal models, it has a variety of central nervous system effects.
Nooglutyl has some structural similarities to picamilon (N-Nicotinoyl-GABA). Nooglutyl is N-5-HydroxyNicotinoyl-L-Glutamic acid.
Compound: Benzo[a]fluoranthene
SMILES: c12c(cc3cccc-4c3c1-c5c4cccc5)cccc2
InChIKey: OQDXASJSCOTNQS-UHFFFAOYSA-N
Synonyms: Benzo[a]fluoranthene, 203-33-8, BENZO(A)FLUORANTHENE, benz[a]aceanthrylene, 1,2-Benzfluoranthene, 1,2-Benzofluoranthene, Dibenzo(c,lm)fluorene, 1,2-Benzfluoranthrene, Benz(a)aceanthrylene, D03I23M795, DTXSID4059756, RefChem:118155, DTXCID6036255, Benzo[a]aceanthrylene, BENZO(A)ACEANTHRYLENE, pentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene, CCRIS 2132, BRN 1957846, UNII-D03I23M795, BENZO (a) FLUORANTHENE (purity), Benzo[a]fluoranthene 10 microg/mL in Cyclohexane, SCHEMBL68435, SCHEMBL69110, 4-05-00-02685 (Beilstein Handbook Reference), Benzo[a]fluoranthene 10 microg/mL in Acetonitrile, SCHEMBL14719539, SCHEMBL15636130, SCHEMBL17002624, SCHEMBL17063449, SCHEMBL20774108, SCHEMBL20774192, SCHEMBL29531588, CHEBI:82400, OQDXASJSCOTNQS-UHFFFAOYSA-N, BENZO(A)FLUORANTHENE [IARC], SB66297, DB-360136, NS00124141, C19341, H60121, Q4890780, Benzo[a]fluoranthene, BCR(R) certified Reference Material
Theoretical properties:
molecular_formula: C20H12
molecular_weight: 252.3 g/mol
exact_mass: 252.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 20
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Benzo[a]fluoranthene is a member of anthracenes.
wikipedia: Benzo[k]fluoranthene is an organic compound with the chemical formula C20H12. Classified as a polycyclic aromatic hydrocarbon (PAH), it forms pale yellow needles or crystals, and is poorly soluble in most solvents. Impure samples can appear off white.  Closely related isomeric compounds include benzo(a)fluoranthene,  benzo(b)fluoranthene,  benzo(e)fluoranthene, and  benzo(j)fluoranthene.
Compound: rac-Ruxolitinib
SMILES: N#CCC(n1ncc(c1)-c2ncnc3c2cc[nH]3)C4CCCC4
InChIKey: HFNKQEVNSGCOJV-UHFFFAOYSA-N
Synonyms: rac-Ruxolitinib, 941688-05-7, 1160597-27-2, 3-(4-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-1h-pyrazol-1-yl)-3-cyclopentylpropanenitrile, INCB018424 Racemic, (R)-ruxolitinib, 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-pyrazolyl]propanenitrile, 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile, Ruxotinib Racemate, 3-[4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-3-cyclopentylpropanenitrile, C17H18N6, ss-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile, Ruxolitinib racemic, (Rac)-Ruxolitinib, Kinome_3200, Kinome_3203, Ruxolitinib, (+/-)-, UY3TW7VRW9, (Rac)-INCB18424, SCHEMBL101279, US10561657, Ruxolitinib, CHEMBL2002099, SCHEMBL20439527, SCHEMBL29677353, CHEBI:91405, BDBM433323, GLXC-20202, HMS3651F08, HMS3654P19, HMS3673G15, HMS3741M19, HMS5079B17, HMS5081F21, AKOS026750644, PB28380, SB19662, NCGC00387847-04, DB-098880, CS-0054557, NS00002932, Q27163262, 1H-Pyrazole-1-propanenitrile, beta-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-, beta-Cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazole-1-propanenitrile, (R)-3-(4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)-3-cyclopentylpropanenitrile ;INCB-018424
Theoretical properties:
molecular_formula: C17H18N6
molecular_weight: 306.4 g/mol
exact_mass: 306.15929460 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 83.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-pyrazolyl]propanenitrile is a pyrrolopyrimidine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Atiprimod (INN, codenamed SK&F106615) is a substance being studied in the treatment of certain multiple myelomas and other advanced cancers. It may block the growth of tumors and the growth of blood vessels from surrounding tissue to the tumor.  This drug is also being researched as a potential treatment for various autoimmune diseases.  
It was first developed by GlaxoSmithKline as a potential treatment for rheumatoid arthritis.
This compound has also been shown to kill mantle cell lymphoma cells in vitro.
Compound: Dibenz[a,j]anthracene
SMILES: c12c3c(ccc1cc4ccc5c(c4c2)cccc5)cccc3
InChIKey: KLIHYVJAYWCEDM-UHFFFAOYSA-N
Synonyms: Dibenz[a,j]anthracene, 224-41-9, Dibenzo-1,2,7,8-anthracene, DIBENZ(A,J)ANTHRACENE, 3,4,5,6-Dibenzanthracene, Dibenzo(aj)anthracene, 1,2:7,8-Dibenzanthracene, dibenz(aj)anthracene, M477C74UCX, DTXSID8074811, NSC-90321, RefChem:132794, DTXCID5036684, 205-928-1, 681-933-6, Dibenzo(a,j)anthracene, Benzo[m]tetraphene, DIBENZ (a.j) ANTHRACENE (purity), dibenzo[a,j]anthracene, pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene, Dibenz[a,j]anthracene 10 microg/mL in Acetonitrile, CCRIS 1877, EINECS 205-928-1, NSC 90321, BRN 2051201, UNII-M477C74UCX, 1,8-Dibenzanthracene, 3,5,6-Dibenzanthracene, Dibenzo-1,7,8-anthracene, 1,2,7,8-Dibenzanthracen, 4-05-00-02722 (Beilstein Handbook Reference), CHEMBL24775, SCHEMBL599689, SCHEMBL1067478, SCHEMBL1067479, SCHEMBL29543486, SCHEMBL30914259, CHEBI:82438, 3,4:5,6-DIBENZANTHRACENE, NSC90321, WLN: L E6 D6 B666J, DIBENZ(A,J)ANTHRACENE [IARC], AKOS015905881, NS00027186, C19389, Q5272255, Dibenz[a,j]anthracene, BCR(R) certified Reference Material
Theoretical properties:
molecular_formula: C22H14
molecular_weight: 278.3 g/mol
exact_mass: 278.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 22
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dibenz[a,j]anthracene can cause cancer according to an independent committee of scientific and health experts.
chembl: DIBENZO[A,J]ANTHRACENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dibenz[a,h]anthracene, Benzo[k]tetraphene or 1,2:5,6-Dibenzanthracene is an organic compound with the chemical formula C22H14. It is a polycyclic aromatic hydrocarbon (PAH) made of five fused benzene rings. It is a fused five-ringed PAH which is common as a pollutant of smoke and oils. It is stable and highly genotoxic in bacterial and mammalian cell systems, as it intercalates into DNA and causes mutations.
Compound: Tetraphenylethylene
SMILES: c1(C(c2ccccc2)=C(c3ccccc3)c4ccccc4)ccccc1
InChIKey: JLZUZNKTTIRERF-UHFFFAOYSA-N
Synonyms: Tetraphenylethylene, 632-51-9, Tetraphenylethene, Ethylene, tetraphenyl-, Benzene, 1,1',1'',1'''-(1,2-ethenediylidene)tetrakis-, MT243CE29P, NSC-40472, NSC-52243, DTXSID1060895, RefChem:188839, DTXCID1043752, 211-179-1, 1,1,2,2-Tetraphenylethene, 1,1,2,2-Tetraphenylethylene, 1,2,2-triphenylethenylbenzene, 632-35-9, C26H20, MFCD00004764, 1,1',1'',1'''-(1,2-Ethenediylidene)tetrakisbenzene, (1,2,2-Triphenylvinyl)benzene, Tetraphenylethylen, 1,2,2-Tetraphenylethylene, NSC 52243, Benzene,1',1'',1'''-(1,2-ethenediylidene)tetrakis-, 1,2,2-triphenylvinylbenzene, EINECS 211-179-1, NSC 40472, AI3-19250, UNII-MT243CE29P, SCHEMBL67982, SCHEMBL618856, SCHEMBL619504, SCHEMBL2930277, SCHEMBL27887423, .alpha.,.beta.-Diphenylstilbene, (1,2,2-Triphenylvinyl)benzene #, EX-A1494, NSC40472, NSC52243, 1,1,2,2-Tetraphenylethylene, 98%, AKOS001043020, CS-W018424, AS-14874, ST010135, SY049537, UPCMLD0ENAT0512-1989:001, DB-054439, NS00035400, F18839, AB-016/30005005, F242139, Q7706652, Z56869035, 1,1',1'',1'''-ethene-1,1,2,2-tetrayltetrabenzene, 1,1',1'',1'''-(Ethene-1,1,2,2-tetrayl)tetrabenzene, Benzene, 1,1',1'',1'''-(1,2-ethendiylidene)tetrakis-, InChI=1/C26H20/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26(23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20
Theoretical properties:
molecular_formula: C26H20
molecular_weight: 332.4 g/mol
exact_mass: 332.156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 26
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tetraphenylethene (TPE) is an organic chemical compound with the formula Ph2C=CPh2, where Ph = phenyl (C6H5).  Samples have been described as a yellow solid, but the compound is colorless.  The molecule is crowded such that all four phenyl groups are twisted out of the plane defined by the center six carbon atoms.  Tetraphenylethylene is used as a precursor to other organic compounds, often in the area of supramolecular chemistry.
Compound: SCHEMBL246045
SMILES: O1C(C(c2ccccc2)c3ccccc3)CCC(C1)NCc4ccc(O)cc4
InChIKey: CFCFEXCFOQWYQK-UHFFFAOYSA-N
Synonyms: SCHEMBL246045
Theoretical properties:
molecular_formula: C25H27NO2
molecular_weight: 373.5 g/mol
exact_mass: 373.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Censavudine
SMILES: O=c1n(cc(C)c([nH]1)=O)[C@@H]2O[C@](C#C)(CO)C=C2
InChIKey: OSYWBJSVKUFFSU-SKDRFNHKSA-N
Synonyms: Censavudine, 634907-30-5, 4'-Ed4T, 2',3'-Didehydro-3'-deoxy-4'-ethynylthymidine, censavudina, 6IE83O6NGA, Censavudine, 4'-ethynyl-d4t, DTXSID50212893, 4'-ethynyl-2',3'-didehydro-3'-deoxythymidine, censavudinum, DDD-ET, RefChem:124326, DTXCID80135384, 1-((2R,5R)-5-ethynyl-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione, 4'-ethynylstavudine, OBP-601, BMS-986001, 4'-Ethynyl D4T, 4'-Ethynyl-d4T, 1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione, Censavudine (USAN), 1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione, CENSAVUDINE [USAN], 1-((2R,5R)-5-Ethynyl-5-(hydroxymethyl)-2H-furan-2-yl)-5-methyl-pyrimidine-2,4-dione, 2 inverted exclamation marka,3 inverted exclamation marka-Didehydro-3 inverted exclamation marka-deoxy-4 inverted exclamation marka-ethynylthymidine, Ed4T, Censavudine [USAN:INN], UNII-6IE83O6NGA, OBP601, 1-[(2R,5R)-5-ethynyl-5-(hydroxymethyl)-2H-furan-2-yl]-5-methyl-pyrimidine-2,4-dione, OBP 601, 1-((2R,5R)-5-ETHYNYL-5-(HYDROXYMETHYL)-2H-FURAN-2-YL)-5-METHYLPYRIMIDINE-2,4-DIONE, 4'-ethynyl stavudine, BMS 986001, Censavudine;Festinavir, CENSAVUDINE [INN], CENSAVUDINE [WHO-DD], CHEMBL124363, orb1697921, SCHEMBL1036816, OSYWBJSVKUFFSU-SKDRFNHKSA-N, GLXC-06260, AKOS030528239, DB12074, 1-((2R,5R)-5-Ethynyl-5-hydroxymethyl-2,5-dihydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione, AC-38146, DA-72077, HY-16776, MS-23512, CS-0012405, NS00069318, D10550, G14495, Q5445682, THYMIDINE, 2',3'-DIDEHYDRO-3'-DEOXY-4'-ETHYNYL-
Theoretical properties:
molecular_formula: C12H12N2O4
molecular_weight: 248.23 g/mol
exact_mass: 248.07970687 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 78.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CENSAVUDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Censavudine (INN; development code BMS-986001) is an investigational new drug being developed by Bristol Myers-Squibb for the treatment of HIV infection. It was originally developed at Yale University. It is still in an investigational phase of development as of 2023.
Compound: 2,2,6,6-tetramethylpiperidin-1-ol
SMILES: [O]N1C(CCCC1(C)C)(C)C
InChIKey: QYTDEUPAUMOIOP-UHFFFAOYSA-N
Synonyms: 2,2,6,6-tetramethylpiperidin-1-ol, RefChem:440784, 871-122-7, 7031-93-8, 1-hydroxy-2,2,6,6-tetramethylpiperidine, Piperidine, 1-hydroxy-2,2,6,6-tetramethyl-, MFCD00873840, 2,2,6,6-Tetramethyl-1-hydroxypiperidine, 2,2,6,6-tetramethyl-1-piperidinyloxy,free radical, 2,2,6,6-Tetramethyl-1-piperidinol, 2,2,6,6-Tetramethyl-1-piperidinyloxy, free radical, Piperidinol, 2,2,6,6-tetramethyl-, 2,2,6,6-Tetramethylpiperidine 1-oxyl, free radical - solid melt, TEMPO hydroxylamine, TEMPO H, Rosuvastatin Impurity 203, SCHEMBL5346, SCHEMBL6492, V7P47JWA4V, SCHEMBL563891, SCHEMBL703625, SCHEMBL703626, CHEMBL117747, orb1301852, SCHEMBL19376345, DTXSID60338578, CHEBI:172380, VUZNLSBZRVZGIK-UHFFFAOYSA-N, 2,2,6,6-tetramethyl-piperidinol, HMS6018L12, 2,2,6,6-tetramethylpiperidin 1-oxyl, AKOS024386600, 2,2,6,6-Tetramethylpiperidin-1-oxyl, 2,2,6,6-Tetramethylpiperidine N-oxyl, FT04400, FT09614, PB43316, 1-Oxyl-2,2,6,6-tetramethylpiperidine, 2,2,6,6,-tetramethylpiperidin-1-oxyl, 2,2,6,6,-tetramethylpiperidine n-oxyl, 2,2,6,6-tetramethyl piperidin-1-oxyl, 1-oxyl-2,2,6,6-tetra-methylpiperidine, 2,2,6,6,-tetramethylpiperidine-1-oxyl, 2,2,6,6-tetramethyl piperidine-1-oxyl, 2,2,6,6-Tetramethylpiperindyl-1-oxide, AS-65465, FT167208, FT172737, SY261151, 1-hydroxy-2,2,6,6-tetramethyl-piperidine, CS-0186473, NS00015198, ST51038345, T3751, 2,2,6,6-Tetramethylpiperidine nitroxide cation, 2,2,6,6-tetramethylpiperidinooxy,free radical, S11299, Z-1024, 2,2,6,6-Tetramethyl-1-piperidinyloxy (TEMPO.), F626415, Q209120, 2,2,6,6-Tetramethyl-1-piperadinyloxy, free radical, 2,2,6,6-Tetramethylpiperidine 1-oxyl, free radical - Solid cubes, 2,2,6,6-Tetramethyl-1-hydroxypiperidine(May Contain up to 20% Water), 2,2,6,6-Tetramethylpiperidine 1-oxyl, free radical - free flowing milled solid, 1-Hydroxy-2,2,6,6-tetramethylpiperidine; 2,2,6,6-Tetramethyl-1-piperidinol; N-Hydroxy-2,2,6,6-tetramethylpiperidine; TEMPO H; TEMPO hydroxylamine;
Theoretical properties:
molecular_formula: C9H19NO
molecular_weight: 157.25 g/mol
exact_mass: 157.146664230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2,2,6,6-Tetramethyl-1-piperidinol is a member of piperidines.
chebi: A member of the class of aminoxyls that is piperidine that carries an oxidanediyl group at position 1 and  methyl groups at positions 2, 2, 6, and 6, respectively.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Hydroxy-2,2,6,6-tetramethylpiperidine is the organic compound with the formula C5H6Me4NOH (Me = CH3).  A white solid, it is classified as a hydroxylamine.  The compound has attracted interest as the reduced derivative of the popular radical 2,2,6,6-tetramethylpiperidin-1-yl)oxyl ("TEMPO").  It is a mild base.
Compound: Propionaldehyde
SMILES: O=CCC
InChIKey: NBBJYMSMWIIQGU-UHFFFAOYSA-N
Synonyms: Propionaldehyde, propanal, 123-38-6, Propanaldehyde, Propylaldehyde, Propaldehyde, Methylacetaldehyde, n-Propanal, Propional, Propionic aldehyde, 1-Propanal, Propylic aldehyde, n-Propionaldehyde, Propyl aldehyde, Aldehyde propionique, 1-Propanone, FEMA No. 2923, FEMA Number 2923, NCI-C61029, DTXSID2021658, AMJ2B4M67V, NSC-6493, DTXCID001658, CHEBI:17153, RefChem:6675, 204-623-0, Proponal, Propanalaldehyde, Proprionaldehyde, MFCD00007020, NSC 6493, C2H5CHO, UN 1275, Propionaldehyde (>80%), 25722-18-3, Propionaldehyd, Propionaldehyde (natural), Aldehyde propionique [French], CCRIS 2917, HSDB 1193, EINECS 204-623-0, UN1275, UNII-AMJ2B4M67V, proprionaldhyde, propion aldehyde, AI3-16114, Ethylcarboxyaldehyde, Propionaldehyde, 97%, EC 204-623-0, SCHEMBL1385, SCHEMBL4992, WLN: VH2, PROPIONALDEHYDE [MI], SCHEMBL87935, PROPIONALDEHYDE [FCC], PROPIONALDEHYDE [FHFI], PROPIONALDEHYDE [HSDB], SCHEMBL128408, SCHEMBL295017, SCHEMBL969406, SCHEMBL992161, CHEMBL275626, Propionaldehyde, >=97%, FG, SCHEMBL7320802, SCHEMBL7323052, SCHEMBL8109489, SCHEMBL8353163, SCHEMBL11434239, 2-methyl-branched fatty aldehyde, BDBM60952, NSC6493, Propionaldehyde, analytical standard, STR01357, Tox21_201071, MSK002160, Propionaldehyde, reagent grade, 97%, STL264226, AKOS000119167, EBC-627134, FP01745, Propionaldehyde, natural, >=98%, FG, NCGC00091772-01, NCGC00091772-02, NCGC00258624-01, CAS-123-38-6, NS00008781, P0498, EN300-19153, C00479, C22402, Propionaldehyde [UN1275]  [Flammable liquid], F094974, InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H, Q422909, F2190-0621, 2,5-Dioxo-1-[[1-oxo-6-[[1-oxo-3-(2-pyridinyldithio)propyl]amino]hexyl]oxy]-3-pyrrolidinesulfonic Acid Monosodium Salt;
Theoretical properties:
molecular_formula: C3H6O
molecular_weight: 58.08 g/mol
exact_mass: 58.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 4
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
odor: SUFFOCATING, FRUITY
boiling_point: 120 °F at 760 mmHg (NTP, 1992)
melting_point: -114 °F (NTP, 1992)
density: 0.805 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: 50 to 100 mg/mL at 64 °F (NTP, 1992)
flash_point: 15 °F (NTP, 1992)
vapor_pressure: 235 mmHg at 68 °F ; 687 mmHg at 113 °F (NTP, 1992)
Descriptions:
pubchem: Propanal is an aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals. It has a role as an Escherichia coli metabolite. It is a member of propanals and an alpha-CH2-containing aldehyde.
chebi: An aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals.
chembl: PROPIONALDEHYDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Propionaldehyde or propanal is the organic compound with the formula CH3CH2CHO. It is the 3-carbon aldehyde. It is a colourless, flammable liquid with a pungent and fruity odour. It is produced on a large scale industrially.