JAZL/ChemGist-CHON huggingface dataset:
Compound: 6384-73-2
SMILES: O=C1O[C@H]2C[C@H]3[C@H]4[C@@H]([C@@]5([C@@H](C[C@@H]6O[C@H]5CN6)CC4)C)CC[C@@]3([C@H]2C1)C
InChIKey: GUSZSGSYIVZEDM-MZDLDJOOSA-N
Synonyms: 6384-73-2, RefChem:1050018, (2S,5R,5aS,5bS,7aS,7bR,10aS,11aS,11bS,13aR)-Octadecahydro-5a,7a-dimethyl-2,5-epoxyfuro(3'',2'':3',4')cyclopenta(1',2':5,6)naphth(1,2-d)azepin-9(1H)-one, Samandaridine, WCB49WL3GW, SCHEMBL16431174, Q7408582, (2S,5R,5AS,5BS,7AS,7BR,10AS,11AS,11BS,13AR)-OCTADECAHYDRO-5A,7A-DIMETHYL-2,5-EPOXYFURO(3,2:3,4)CYCLOPENTA(1,2:5,6)NAPHTH(1,2-D)AZEPIN-9(1H)-ONE, 2,5-EPOXYFURO(3,2:3,4)CYCLOPENTA(1,2:5,6)NAPHTH(1,2-D)AZEPIN-9(1H)-ONE, OCTADECAHYDRO-5A,7A-DIMETHYL-, (2S,5R,5AS,5BS,7AS,7BR,10AS,11AS,11BS,13AR)-, 2,5-EPOXYFURO(3,2:3,4)CYCLOPENTA(1,2:5,6)NAPHTH(1,2-D)AZEPIN-9(1H)-ONE, OCTADECAHYDRO-5A,7A-DIMETHYL-, (2S-(2.ALPHA.,5.ALPHA.,5A.BETA.,5B.ALPHA.,7A.BETA.,7B.ALPHA.,10A.ALPHA.,11A.ALPHA.,11B.BETA.,13A.BETA.))-, 3-AZA-A-HOMOPREGNAN-21-OIC ACID, 1,4-EPOXY-16-HYDROXY-, .GAMMA.-LACTONE, (1.ALPHA.,4.ALPHA.,5.BETA.,16.BETA.)-
Theoretical properties:
molecular_formula: C21H31NO3
molecular_weight: 345.5 g/mol
exact_mass: 345.23039385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 25
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Samandaridine is an extremely toxic alkaloid produced by the skin glands of various salamanders.
Compound: 69496-75-9
SMILES: O(c1cc2c([nH]cc2CCN(CCC)CCC)cc1)C
InChIKey: PNHPVNBKLQWBKH-UHFFFAOYSA-N
Synonyms: 69496-75-9, 5-METHOXY-N,N-DIPROPYL-1H-INDOLE-3-ETHANAMINE, RefChem:1073068, 5-METHOXY-N,N-DIPROPYLTRYPTAMINE, 5-MeO-DPT, 5-Methoxy-N',N'-dipropyltryptamine, 5-Methoxy DPT, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-propylpropan-1-amine, AYW60P516B, CHEMBL169328, 1H-Indole-3-ethanamine,5-methoxy-N,N-dipropyl-, [2-(5-methoxy-1H-indol-3-yl)ethyl]dipropylamine, 5-methoxy-N,N-di-n-propyltryptamine, UNII-AYW60P516B, 5-Methoxy-DPT, SCHEMBL8890578, SCHEMBL29403661, DTXSID70219723, BDBM50020703, PDSP1_000014, PDSP2_000014, PD017558, NS00018001, 1H-Indole-3-ethanamine, 5-methoxy-N,N-dipropyl-, Q4639624, [2-(5-Methoxy-1H-indol-3-yl)-ethyl]-dipropyl-amine(O-Me-DiPS)
Theoretical properties:
molecular_formula: C17H26N2O
molecular_weight: 274.4 g/mol
exact_mass: 274.204513457 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 20
topological_polar_surface_area: 28.3 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: Substituted tryptamines, or simply tryptamines, also known as serotonin analogues (i.e., 5-hydroxytryptamine analogues), are organic compounds which may be thought of as being derived from tryptamine itself. The molecular structures of all tryptamines contain an indole ring system, joined to an amino (NH2) group via an ethyl (−CH2–CH2−) sidechain. In substituted tryptamines, the indole ring, sidechain, and/or amino group are modified by substituting another group for one of the hydrogen (H) atoms.
Well-known tryptamines include serotonin, an important neurotransmitter, and melatonin, a hormone involved in regulating the sleep-wake cycle. Tryptamine alkaloids are found in fungi, plants and animals; and sometimes used by humans for the neurological or psychotropic effects of the substance. Prominent examples of tryptamine alkaloids include psilocybin (from "psilocybin mushrooms") and DMT. In South America, dimethyltryptamine is obtained from numerous plant sources, like chacruna, and it is often used in ayahuasca brews. Many synthetic tryptamines have also been made, including the migraine drug sumatriptan, and psychedelic drugs. A 2022 study has found the variety of tryptamines present in wild mushrooms may affect the therapeutic impact.
The tryptamine structure, in particular its indole ring, may be part of the structure of some more complex compounds, for example cyclized tryptamines like LSD, ibogaine, harmaline, mitragynine and yohimbine. A thorough investigation of dozens of tryptamine compounds was published by Alexander Shulgin and Ann Shulgin in 1997 under the title TiHKAL (Tryptamines I Have Known and Loved).
Compound: 207740-18-9
SMILES: O(c1c(cc(OC)c(c1C)C)CCN)C
InChIKey: NFOHGLKGLZIHJQ-UHFFFAOYSA-N
Synonyms: 207740-18-9, 2,5-Dimethoxy-3,4-dimethylbenzeneethanamine, RefChem:197411, 2C-G, UNII-DTG7FMO01J, DTG7FMO01J, 2,5-dimethoxy-3,4-dimethylphenethylamine, 3,4-Dimethyl-2,5-dimethoxyphenethylamine, 2-(2,5-Dimethoxy-3,4-dimethylphenyl)ethan-1-amine, CHEMBL127202, SCHEMBL14655685, SCHEMBL29633122, DTXSID70174848, PD047963, NS00017602, Benzeneethanamine, 2,5-dimethoxy-3,4-dimethyl-, Q4633046
Theoretical properties:
molecular_formula: C12H19NO2
molecular_weight: 209.28 g/mol
exact_mass: 209.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 44.5 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: 2C (2C-x) is a general name for the family of psychedelic phenethylamines containing methoxy groups on the 2 and 5 positions of a benzene ring. Most of these compounds also carry lipophilic substituents at the 4 position, usually resulting in more potent and more metabolically stable and longer acting compounds.
Most of the early 2C drugs were developed by Alexander Shulgin in the 1970s and 1980s and were reviewed in his 1991 book PiHKAL (Phenethylamines I Have Known And Loved). 2C-B is the most popular of the 2C drugs. The prefix "2C" comes from the fact that they are phenethylamines rather than amphetamines and have two carbon atoms in their side chain, whereas the suffix (e.g., the "–B" or "bromo" in the case of 2C–B) refers to the substituent at the 4-position.
Compound: 501700-11-4
SMILES: O(c1c(OC)cc(CC(N)C)cc1OC)CCC
InChIKey: KKMCHCCXGKYEKJ-UHFFFAOYSA-N
Synonyms: 501700-11-4, RefChem:198109, 3,5-Dimethoxy-alpha-methyl-4-propoxybenzeneethanamine, 1-(3,5-dimethoxy-4-propoxyphenyl)propan-2-amine, 3C-P, 4KRX4MHV7L, UNII-4KRX4MHV7L, SCHEMBL5473413, DTXSID201234925, AKOS005929056, DB-345215, NS00017582, 3,5-Dimethoxy-I+/--methyl-4-propoxybenzeneethanamine, Benzeneethanamine, 3,5-dimethoxy-alpha-methyl-4-propoxy-, BENZENEETHANAMINE, 3,5-DIMETHOXY-.ALPHA.-METHYL-4-PROPOXY-
Theoretical properties:
molecular_formula: C14H23NO3
molecular_weight: 253.34 g/mol
exact_mass: 253.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 18
topological_polar_surface_area: 53.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3C-MAL, also known as 4-methylallyloxy-3,5-dimethoxyamphetamine or as α-methylmethallylescaline (3C-methallylescaline), is a chemical compound of the phenethylamine, amphetamine, and 3C families related to the psychedelic drug 3,4,5-trimethoxyamphetamine (TMA). It is the amphetamine (3C) analogue of the psychedelic methallylescaline (MAL). The compound does not appear to have been tested in humans, and its dose, duration, and effects are unknown. Its chemical synthesis has been described. 3C-MAL was first described in the scientific literature by Daniel Trachsel in 2002. It is a controlled substance in Canada under Amphetamine blanket-ban language.
SMILES: O=C(NO)/C=C/C(=C/[C@H](C(=O)c1ccc(N(C)C)cc1)C)/C
InChIKey: RTKIYFITIVXBLE-QEQCGCAPSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: TRICHOSTATIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
Compound: Proscaline
SMILES: O(c1c(OC)cc(CCN)cc1OC)CCC
InChIKey: HYWLMSUAZVDUFW-UHFFFAOYSA-N
Synonyms: Proscaline, 2-(3,5-Dimethoxy-4-propoxyphenyl)ethanamine, 4-Propoxy-3,5-DMPEA, 99G781N5IO, UNII-99G781N5IO, DTXSID00192454, Benzeneethanamine, 3,5-dimethoxy-4-propoxy-, 3,5-DIMETHOXY-4-PROPOXYBENZENEETHANAMINE, RefChem:176586, DTXCID10114945, 39201-78-0, 3,5-Dimethoxy-4-propoxybenzeneethanaminium, 2-(3,5-Dimethoxy-4-propoxyphenyl)ethan-1-amine, 3,5-Dimethoxy-4-propoxyphenethylamine, P (PSYCHEDELIC), CHEMBL340765, SCHEMBL20970967, AKOS005930732, NS00067971, EN300-244830, Proscaline (4-propoxy-3,5-dimethoxyphenethylamine), Q3407657
Theoretical properties:
molecular_formula: C13H21NO3
molecular_weight: 239.31 g/mol
exact_mass: 239.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 17
topological_polar_surface_area: 53.7 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: Proscaline, also known as 4-propoxy-3,5-dimethoxyphenethylamine, is a psychedelic drug of the phenethylamine and scaline families related to mescaline. It is taken orally.
Compound: Ethyl 2-cyanoacrylate
SMILES: O=C(OCC)C(C#N)=C
InChIKey: FGBJXOREULPLGL-UHFFFAOYSA-N
Synonyms: Ethyl 2-cyanoacrylate, 7085-85-0, Ethyl cyanoacrylate, ethyl 2-cyanoprop-2-enoate, 2-Propenoic acid, 2-cyano-, ethyl ester, 2G95FOH7SF, DTXSID1025279, DTXCID605279, ethyl-2-cyanoacrylate, Krazy glue, Super Glue, ethyl alpha-cyanoacrylate, RefChem:138899, 2-Cyanoacrylic acid, ethyl ester, 2-Cyano-2-propenoic acid, ethyl ester, 2-Propenoic acid, 2-cyano, ethyl ester, 230-391-5, 2-Cyanoacrylic Acid Ethyl Ester, 2-Propenoic acid,2-cyano-, ethyl ester, MFCD00045615, CAS-7085-85-0, CCRIS 1693, EINECS 230-391-5, Acrylic acid, 2-cyano-, ethyl ester, UNII-2G95FOH7SF, 2-Cyano-2-propenoic Acid Ethyl Ester, ETHYL2-CYANOACRYLATE, HSDB 7910, MK-2 glue, ethyl-alpha-cyanoacrylate, EC 230-391-5, SCHEMBL29445, Ethyl 2-cyanoacrylate, liquid, SCHEMBL2111775, CHEMBL1564920, ETHYL CYANOACRYLATE [MI], SCHEMBL27530915, ETHYL CYANOACRYLATE [MART.], Tox21_202453, Tox21_303235, AKOS016009959, FE22971, ETHYL 2-CYANOACRYLATE [WHO-DD], MSK176719-1000A, NCGC00091046-01, NCGC00091046-02, NCGC00257131-01, NCGC00260002-01, AS-10071, SY076979, DB-055459, CS-0141604, NS00003341, D87637, EN300-112713, F619999, Q209366, Ethyl 2-cyanoacrylate Solution in Acetonitrile, 1000ug/mL
Theoretical properties:
molecular_formula: C6H7NO2
molecular_weight: 125.13 g/mol
exact_mass: 125.047678466 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 9
topological_polar_surface_area: 50.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Clear, colorless, liquid
color: Clear, colorless, liquid
odor: Strong , acrid odor
boiling_point: 55 °C at 3 mm Hg
melting_point: -20 to -25 °C
density: 1.040 at 20 °C
solubility: Soluble in methyl ethyl ketone, toluene, acetone, DMF /N,N-dimethylformamide/, nitromethane
flash_point: 82.78 °C (closed cup)
vapor_pressure: VP: <0.27 kPa at 25 °C
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl cyanoacrylate (ECA), a cyanoacrylate ester, is an ethyl ester of 2-cyano-acrylic acid. It is a colorless liquid with low viscosity and a faint sweet smell in pure form. It is the main component of cyanoacrylate glues and can be encountered under many trade names, including superglue. It is soluble in acetone, methyl ethyl ketone, nitromethane, and methylene chloride. ECA polymerizes rapidly in presence of moisture.
Compound: Metanephrine
SMILES: O(c1c(O)ccc(c1)C(O)CNC)C
InChIKey: JWJCTZKFYGDABJ-UHFFFAOYSA-N
Synonyms: Metanephrine, 5001-33-2, Metadrenaline, 1ZE0530JEJ, DTXSID80863478, Benzenemethanol, 4-hydroxy-3-methoxy-alpha-((methylamino)methyl)-, 4-(1-hydroxy-2-methylaminoethyl)-2-methoxyphenol, RefChem:156789, METANEPHRINE, (+-), DTXCID30812092, 4-Hydroxy-3-Methoxy-Alpha-((Methylamino)Methyl)-Benzenemethanol, 4-[1-Hydroxy-2-(methylamino)ethyl]-2-methoxyphenol, 3-Methoxyadrenaline, DL-Metanephrine, m-O-Methyladrenaline, (+/-)-Metanephrine, DL -METANEPHRINE, DL-3-O-Methyladrenaline, 4-Hydroxy-3-methoxy-alpha-[(methylamino)methyl]benzenemethanol, Benzenemethanol, 4-hydroxy-3-methoxy-.alpha.-[(methylamino)methyl]-, UNII-1ZE0530JEJ, BENZENEMETHANOL, 4-HYDROXY-3-METHOXY-.ALPHA.-((METHYLAMINO)METHYL)-, 3-methoxy-adrenaline, 3-O-Methylepinephrine, 3-O-methyl-Adrenaline, Adrenaline, 3-methoxy-, Prestwick0_000122, Prestwick1_000122, Prestwick2_000122, Prestwick3_000122, METANEPHRINE [MI], Adrenaline, 3-O-methyl-, CHEMBL775, Vanillyl alcohol, .alpha.-[(methylamino)methyl]-, BSPBio_000164, SCHEMBL136702, SPBio_002103, BPBio1_000182, GTPL6644, orb1983468, METANEPHRINE, (+/-), SCHEMBL29569242, CHEBI:89633, METANEPHRINE, (+/-)-, MFCD09838905, AKOS006230504, NCGC00179644-01, NCGC00179644-05, MS-23067, HY-113299, 4-Hydroxy-3-methoxy-N-methylphenethanolamine, NS00014835, H27785, EN300-1867646, Q412766, 4-[1-hydroxy-2-(methylamino)ethyl]-2-methoxy-phenol, BRD-A42346008-003-03-6, E7B7BAB7-0F7B-45AD-B0B4-791954E77D9A, 4-HYDROXY-3-METHOXY-.ALPHA.-(METHYLAMINOMETHYL)BENZENEMETHANOL
Theoretical properties:
molecular_formula: C10H15NO3
molecular_weight: 197.23 g/mol
exact_mass: 197.10519334 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 14
topological_polar_surface_area: 61.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Metanephrine is a catecholamine.
chembl: METANEPHRINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Metanephrine, also known as metadrenaline, is a metabolite of epinephrine (also known as adrenaline) created by action of catechol-O-methyl transferase on epinephrine. An article in the Journal of the American Medical Association, 2002, indicated that the measurement of plasma free levels of the metanephrines group of molecules (including metanephrine and normetanephrine) is the best tool in the diagnosis of pheochromocytoma, an adrenal medullary neoplasm.
SMILES: Oc1c(/N=N/c2c(cc(/N=N/c3c(ccc(c3)C)C)c(c2)C)C)c4c(cccc4)cc1
InChIKey: NPGIHFRTRXVWOY-XOXGWFOHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A bis(azo) compound that is 2-naphthol substituted at position 1 by a {4-[(2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections and for staining of protein bound lipids in paraffin sections.
SMILES: N(=N/c1c2c(c(/N=N\c3ccccc3)cc1)cccc2)\c4c5c6c(NC(C)(C)Nc6ccc5)cc4
InChIKey: YCUVUDODLRLVIC-ATKLANMESA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of perimidines that is 2,2-dimethyl-2,3-dihydro-1<em>H</em>-perimidine carrying a [4-(phenyldiazenyl)naphthalen-1-yl]diazenyl substituent at position 6. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections and for staining of protein bound lipids in paraffin sections.
SMILES: Oc1c(/N=N/c2c(cc(C)cc2)C)c3c(cccc3)cc1
InChIKey: JBTHDAVBDKKSRW-FMQUCBEESA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: CYCLOHEPTENE
SMILES: C1=CCCCCC1
InChIKey: ZXIJMRYMVAMXQP-UHFFFAOYSA-N
Synonyms: CYCLOHEPTENE, 628-92-2, cis-Cycloheptene, (Z)-Cycloheptene, 45509-99-7, Cycloheptene(Z), KRY3SY05AH, NSC 5162, NSC-5162, EINECS 211-060-4, UNII-KRY3SY05AH, UN2242, (1Z)-CYCLOHEPTENE, DTXSID4074560, UN 2242, cisCycloheptene, RefChem:129516, DTXCID0043555, 211-060-4, InChI=1/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H, ZXIJMRYMVAMXQP-UHFFFAOYSA-N, MFCD00004156, cyclohept-1-ene, 1-Cycloheptene, 26426-65-3, (E)-1-Cycloheptene, trans-Cyclohepten, 1-Cycloheptene #, Cycloheptene, 97%, SCHEMBL3021, SCHEMBL28639, SCHEMBL145878, SCHEMBL302638, SCHEMBL380226, SCHEMBL977268, SCHEMBL977269, orb3026149, SCHEMBL4112851, SCHEMBL4507123, SCHEMBL6821672, SCHEMBL6821674, SCHEMBL6862177, SCHEMBL6862235, SCHEMBL7543061, SCHEMBL7545080, SCHEMBL8175683, SCHEMBL17911638, NSC5162, CHEBI:229325, SBB059889, AKOS009156390, BP-21367, DB-054316, C0688, Cycloheptene [UN2242]  [Flammable liquid], NS00035210, ST51046157, EN300-41579, D89286, Q867317
Theoretical properties:
molecular_formula: C7H12
molecular_weight: 96.17 g/mol
exact_mass: 96.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 7
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 19.7 [mmHg]
Descriptions:
pubchem: Cycloheptene is a cyclic olefin.
wikipedia: Cycloheptene is a 7-membered cycloalkene with a flash point of −6.7 °C. It is a raw material in organic chemistry and a monomer in polymer synthesis.  Cycloheptene can exist as either the cis- or the trans-isomer.
Compound: Butyl ether
SMILES: O(CCCC)CCCC
InChIKey: DURPTKYDGMDSBL-UHFFFAOYSA-N
Synonyms: Butyl ether, DIBUTYL ETHER, Di-n-butyl ether, 142-96-1, n-Butyl ether, Butane, 1,1'-oxybis-, Dibutyl oxide, Butyl oxide, Ether butylique, 1,1'-Oxybis(butane), n-Dibutyl ether, 1,1'-Oxybisbutane, PBM2R52P5G, DTXSID1022007, NSC-8459, DTXCID002007, RefChem:132936, 205-575-3, 1-Butoxybutane, di-n-butylether, 1,1'-oxydibutane, NSC 8459, MFCD00009461, butoxybutane, Ether butylique [French], CCRIS 6010, HSDB 306, EINECS 205-575-3, UNII-PBM2R52P5G, BRN 1732752, butylether, dibutylether, n-butylether, di n-butylether, din butyl ether, AI3-00402, (n-C4H9)2O, di-n butyl ether, di-1-butyl ether, nBu2O, di(1-butyl) ether, Butane,1'-oxybis-, di-n-butyl, ether-, Bu2O, n-Bu2O, Di(but-1-yl) ether, Di-(1-butyl) ether, EC 205-575-3, N-BUTYL ETHER [MI], SCHEMBL15167, SCHEMBL18998, SCHEMBL51000, SCHEMBL60397, DIBUTYL ETHER [HSDB], 4-01-00-01520 (Beilstein Handbook Reference), CHEMBL48132, SCHEMBL617950, Dibutyl ether, p.a., 99%, SCHEMBL1034224, SCHEMBL1682911, SCHEMBL5255540, SCHEMBL8728661, WLN: 4O4, SCHEMBL10347203, SCHEMBL11620532, NSC8459, Dibutyl ether, anhydrous, 99.3%, (C4H9)2O, Tox21_201037, Dibutyl ether (stabilised with BHT), SBB060059, STL280282, AKOS015915425, UN 1149, Dibutyl ether, ReagentPlus(R), >=99%, NCGC00248903-01, NCGC00258590-01, CAS-142-96-1, Dibutyl ether, purum, >=99.0% (GC), LS-13538, B0721, NS00004547, ST51046309, EN300-315383, F095018, Q1207808, F0001-0501, 1-butoxybutane; Butane, 1,1 inverted exclamation marka-oxybis, InChI=1/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H
Theoretical properties:
molecular_formula: C8H18O
molecular_weight: 130.23 g/mol
exact_mass: 130.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 9
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Mild, ethereal odor
boiling_point: 288 °F at 760 mmHg (NTP, 1992)
melting_point: -144 °F (NTP, 1992)
density: 0.767 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: less than 1 mg/mL at 72.5 °F (NTP, 1992)
flash_point: 77 °F (NTP, 1992)
vapor_pressure: 4.8 mmHg at 68 °F (NTP, 1992)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methyl tert-butyl ether (MTBE), also known as tert-butyl methyl ether, is an organic compound with a structural formula (CH3)3COCH3. MTBE is a volatile, flammable, and colorless liquid that is sparingly soluble in water. Primarily used as a fuel additive, MTBE is blended into gasoline to increase octane rating and knock resistance, and to reduce unwanted tailpipe emissions.
SMILES: O=[N+]([O-])c1c(O)c(O)cc(c1)/C=C(\C#N)/C(=O)N(CC)CC
InChIKey: JRURYQJSLYLRLN-BJMVGYQFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A monocarboxylic acid amide that is <em>N</em>,<em>N</em>-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3<i>E</i> position is substituted by a 3,4-dihydroxy-5-nitrophenyl group.
chembl: ENTACAPONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: Psicose
SMILES: O=C([C@H](O)[C@H](O)[C@H](O)CO)CO
InChIKey: BJHIKXHVCXFQLS-PUFIMZNGSA-N
Synonyms: Psicose, Erythrohexulose, Pseudofructose, Allulose, 23140-52-5, ribo-2-Hexulose, KRF88IOA7T, RefChem:930198, GlyTouCan:G67077DJ, CHEBI:33951, G67077DJ, (3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one, DL-Psicose, D-ribo-2-ketohexose, UNII-KRF88IOA7T, UNII-QCC18LNG3E, D-Psicose; Psicose, D- (8CI); D-Allulose; D-ribo-2-Hexulose, keto-D-psicose, MFCD00083478, PSJ, EINECS 208-999-7, PSICOSE, DL-, PSICOSE, D-, D-PSICOSE [MI], ALLULOSE [USP-RS], SCHEMBL37179, orb2814018, CHEMBL1235460, DTXSID901018792, AKOS016014390, DB15087, MP03557, NS00080415, C75584, F555050, Q423198, (3R,4R,5R)-1,3,4,5,6-pentakis(oxidanyl)hexan-2-one, 18464-17-0
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: 5
heavy_atom_count: 12
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: D-psicose is the D-enantiomer of psicose. It has a role as an antioxidant, a hypoglycemic agent, an antilipemic drug and a plant metabolite. It is an enantiomer of a L-psicose.
chebi: The <small>D</small>-enantiomer of psicose.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: D-Psicose (C6H12O6), also known as D-allulose or simply allulose, is an epimer of fructose that is used by some commercial food and beverage manufacturers as a low-calorie sweetener. Allulose occurs naturally in small quantities in a variety of foods. It was first identified in the 1940s, although the enzymes needed to produce it on an industrial scale were not discovered until the 1990s. 
The U.S. Food and Drug Administration (FDA) has accepted a petition for generally recognized as safe (GRAS) for allulose as a sugar substitute in various specified food categories. Because it is absorbed and metabolized differently from other sugars, the FDA has exempted allulose from the listing of total and added sugars on the Nutrition and Supplement Facts labels, but requires its weight listing as a carbohydrate, with 0.4 kcal/g (about 1/10 the calories of ordinary carbohydrates).
Studies have shown the commercial product is not absorbed in the human body the way common sugars are and does not raise insulin levels, but more testing may be needed to evaluate any other potential side effects. In 2020, the U.S. FDA accepted the conclusion by Samyang that the maximum tolerable consumption for a 60 kg adult was 33 to 36 grams per day.