JAZL/ChemGist-CHON huggingface dataset:
Compound: Diketene
SMILES: O=C1OC(=C)C1
InChIKey: WASQWSOJHCZDFK-UHFFFAOYSA-N
Synonyms: Diketene, 674-82-8, 2-Oxetanone, 4-methylene-, 4-Methylene-2-oxetanone, Ketene, dimer, 3-Buteno-beta-lactone, Vinylaceto-beta-lactone, 0DZ97C3Z7D, 3-Butenoic acid, 3-hydroxy-, beta-lactone, NSC-93783, DTXSID9027289, RefChem:134103, DTXCID107289, 211-617-1, Acetyl ketene, 4-methylideneoxetan-2-one, 4-methyleneoxetan-2-one, Ethenone, dimer, Ketene dimer, Diketen, Vinylaceto-.beta.-lactone, But-3-en-3-olide, Ethenone, dimer (VAN), HSDB 2063, EINECS 211-617-1, NSC 93783, UN2521, 4-Methylene-oxetan-2-one, BRN 0104541, UNII-0DZ97C3Z7D, CCRIS 8887, Diketene, inhibited, DIKETENE [MI], 4-Methylidene-2-oxetanone, EC 211-617-1, SCHEMBL16089, ACETYL KETENE [HSDB], 5-17-09-00115 (Beilstein Handbook Reference), WLN: T4VOY DHJ CU1, 3-BUTENO-.BETA.-LACTONE, 3-Butenoic acid, .beta.-lactone, NSC93783, AKOS000121393, Diketene, inhibited [UN2521]  [Poison], NS00003079, EN300-21170, 3-Butenoic acid, 3-hydroxy-, .beta.-lactone, Diketene, contains copper sulfate as stabilizer, Q418541, InChI=1/C4H4O2/c1-3-2-4(5)6-3/h1-2H
Theoretical properties:
molecular_formula: C4H4O2
molecular_weight: 84.07 g/mol
exact_mass: 84.021129366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid; turns brownish-yellow upon standing at room temperature
color: Colorless liquid; turns brownish-yellow upon standing at room temperature
odor: Pungent odor
boiling_point: 127 °C
melting_point: -6.5 °C
density: 1.0877 g/cu cm at 20 °C
solubility: Very slightly soluble in water in which it decomposes slowly
flash_point: 93 °F (NFPA, 2010)
vapor_pressure: 10.7 [mmHg]
Descriptions:
wikipedia: Diketene is an organic compound with the molecular formula C4H4O2, and which is sometimes written as (CH2CO)2.  It is formed by dimerization of ketene, H2C=C=O. Diketene is a member of the oxetane family. It is used as a reagent in organic chemistry. It is a colorless liquid.
SMILES: O=C(NCCc1cc(O)c(O)cc1)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: MVVPIAAVGAWJNQ-DOFZRALJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ARACHIDONOYL DOPAMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)CCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: KGIJOOYOSFUGPC-JGKLHWIESA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A HETE having a (5<i>S</i>)-hydroxy group and (6<i>E</i>)-, (8<i>Z</i>)-, (11<i>Z</i>)- and (14<i>Z</i>)-double bonds.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: (-)-Bicifadine
SMILES: N1C[C@@]2(c3ccc(C)cc3)C[C@H]2C1
InChIKey: OFYVIGTWSQPCLF-NWDGAFQWSA-N
Synonyms: (-)-Bicifadine, 83213-67-6, Bicifadine, (-)-, 5P6PXH4ZEK, (1S,5R)-1-(p-Tolyl)-3-azabicyclo[3.1.0]hexane, Bicifadine, (1S,5R)-(-)-, (1S,5R)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane, (1S,5R)-(-)-1-p-Tolyl-3-azabicyclo(3.1.0)hexane, (1S,5R)-1-(4-Methylphenyl)-3-azabicyclo(3.1.0)hexane, rac-(1r,5s)-1-(4-methylphenyl)-3-azabicyclo[3.1.0]hexane, 3-Azabicyclo(3.1.0)hexane, 1-(4-methylphenyl)-, (1S,5R)-, UNII-5P6PXH4ZEK, SCHEMBL10235464, DTXSID70471021, EBC-50140, MFCD31699870, PD132905, SY377004, NS00068746, EN300-6481364, EN300-24135841
Theoretical properties:
molecular_formula: C12H15N
molecular_weight: 173.25 g/mol
exact_mass: 173.120449483 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: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Bicifadine (DOV-220,075) is a serotonin-norepinephrine-dopamine reuptake inhibitor (SNDRI) discovered at American Cyanamid as an analgesic drug candidate, and licensed to DOV Pharmaceutical in 1998 after American Cyanamid was acquired by Wyeth.
In January 2007, Dov licensed the rights to bicifadine to XTL Biopharmaceuticals after bicifadine failed in a phase III clinical trial for chronic low back pain. XTL ran a phase IIb clinical trial for pain caused by diabetic neuropathy, which failed in 2008;l. XTL terminated the agreement in 2010. In 2010, Dov was acquired by Euthymics Bioscience which intended to continue development of other candidates from Dov's portfolio.
Bicifadine has a non-opioid, non-NSAID mechanism for the treatment of pain, which should have less abuse potential than opioid drugs and less propensity to cause gastric ulcers than NSAID drugs. While the drug is purported to be a serotonin (SERT) and noradrenaline transporter (NET) inhibitor, it also has effects at the dopamine transporter (DAT), effectively making it a broad-spectrum monoamine transporter inhibitor or "triple reuptake inhibitor."
Compound: Dimepheptanol
SMILES: OC(C(c1ccccc1)(c2ccccc2)CC(N(C)C)C)CC
InChIKey: QIRAYNIFEOXSPW-UHFFFAOYSA-N
Synonyms: Dimepheptanol, Pangerin, Racemethadol, Dimefeptanol, Bimethadol, 545-90-4, Dimefeptanolo, Dimepheptanolum, NIH 2933, Acscn-9618, NIH-2933, NNB4I01PA7, DTXSID40110031, 3-HEPTANOL, 6-(DIMETHYLAMINO)-4,4-DIPHENYL-, RefChem:587997, DTXCID4065286, Methadol, 6-DIMETHYLAMINO-4,4-DIPHENYL-3-HEPTANOL, IDS-ND-012, NIOSH/MJ3520000, Dimepheptanol (INN), MJ35200000, DIMEPHEPTANOL [INN], dl-alpha-6-(Dimethylamino)-4,4-diphenyl-3-heptanol, 3-Heptanol, 6-(dimethylamino)-4,4-diphenyl-, alpha-dl-, Bimethadolum, rac ?-Methadol-d3, 6-(dimethylamino)-4,4-diphenylheptan-3-ol, Dimefeptanolo [DCIT], 3-Heptanol,4-diphenyl-, hydrochloride, UNII-NNB4I01PA7, Dimefeptanol [INN-Spanish], Dimepheptanolum [INN-Latin], Dimepheptanol [INN:BAN:DCF], Reduced Methadone, Methadone (reduced), DIMEPHEPTANOL [MI], SCHEMBL25787, CHEMBL368591, DEA No. 9618, CHEBI:135332, QIRAYNIFEOXSPW-UHFFFAOYSA-N, NSC50384, SYB84277, NS00002679, 6-(dimethylamino)-4,4-diphenyl-heptan-3-ol, D12673, Q5277286, 6-Dimethylamino-4,4-diphenyl-3-heptanol, hydrochloride, Benzeneethanol, beta-(2-(dimethylamino)propyl)-alpha-ethyl-beta-phenyl-, BENZENEETHANOL, .BETA.-(2-(DIMETHYLAMINO)PROPYL(-.ALPHA.-ETHYL-.BETA.-PHENYL-, Benzeneethanol, .beta.-(2-(dimethylamino)propyl)-.alpha.-ethyl-.beta.-phenyl-, Benzeneethanol, .beta.-[2-(dimethylamino)propyl]-.alpha.-ethyl-.beta.-phenyl-, [R-(R*,R*)]-
Theoretical properties:
molecular_formula: C21H29NO
molecular_weight: 311.5 g/mol
exact_mass: 311.224914549 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 23
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dimepheptanol is a diarylmethane.
chembl: DIMEPHEPTANOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dimepheptanol (INN; Amidol, Pangerin), also known as methadol or racemethadol, is a synthetic opioid analgesic related to methadone. It has similar effects to other opioids, including analgesia, sedation and euphoria, as well as side effects like itching, nausea and respiratory depression.
Dimepheptanol is a mixture of two isomers, alphamethadol (α-methadol) and betamethadol (β-methadol). These are also available separately, and this drug has three separate entries in many national and international lists of illegal drugs, which refer to the racemic mixture dimepheptanol, and the two optical isomers. Each of these isomers is itself a mixture of two isomers, and so there are in fact four isomers of dimepheptanol in total; L-α-methadol, D-α-methadol, L-β-methadol and D-β-methadol.
 
The isomer L-α-methadol is the active metabolite of the long-acting opioid substitute drug levomethadyl acetate (LAAM), and has been used much more widely than β-methadol or the racemic mixture of dimepheptanol.
Both in US Controlled Substances Act 1970 Schedule I, the two isomers both have annual manufacturing quotas of 2 grammes and the ACSCNs of 9605 for alphamethadol and 9609 for betamethadol.
Compound: ALPHAMETHADOL
SMILES: O[C@@H](C(c1ccccc1)(c2ccccc2)C[C@H](N(C)C)C)CC
InChIKey: QIRAYNIFEOXSPW-YLJYHZDGSA-N
Synonyms: ALPHAMETHADOL, Alfametadol, 17199-54-1, Alfametadolo, Alphamethadolum, alpha-Methadol, Alfametadolo [DCIT], Aphamethadol, (+)-, (3R,6R)-Methadol, Acscn-9605, alpha-Methadol, (+)-, Alfametadol [INN-Spanish], (3R,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-ol, XBD99QNI42, Alphamethadolum [INN-Latin], Alphamethadol [INN:BAN:DCF], IDS-NA-010, ALPHAMETHADOL [INN], (3R,6R)-6-Dimethylamino-4,4-diphenyl-3-heptanol, alpha-6-Dimethylamino-4,4-diphenyl-3-heptanol, DTXSID60872467, Alphamethadol (INN), 3-Heptanol, 6-(dimethylamino)-4,4-diphenyl-, (3R,6R)-(+)-, Alfametadol (INN-Spanish), Benzeneethanol, beta-(2-(dimethylamino)propyl)-alpha-ethyl-beta-phenyl-, (R-(R*,R*))-, Alphamethadolum (INN-Latin), .ALPHA.-6-DIMETHYLAMINO-4,4-DIPHENYL-3-HEPTANOL, RefChem:555980, DTXCID00820124, rac a-Methadol, 63869-11-4, alpha-dl-Methadol, NCGC00247679-01, UNII-XBD99QNI42, USAF EL-33, alpha -Methadol, (R*,R*)-(+/-)-ss-[2-(dimethylamino)propyl]-a-ethyl-ss-phenylbenzeneethanol; (+/-)-a-Methadol;, RAC ALPHA-METHADOL, SCHEMBL908350, CHEMBL159660, DEA No. 9605, QIRAYNIFEOXSPW-YLJYHZDGSA-N, BDBM50223632, DB01498, NS00068003, D12674, Q4735261, Benzeneethanol, beta-((2R)-2-(dimethylamino)propyl)-alpha-ethyl-beta-phenyl-, (alphaR)-
Theoretical properties:
molecular_formula: C21H29NO
molecular_weight: 311.5 g/mol
exact_mass: 311.224914549 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 23
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ALPHAMETHADOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Alphamethadol (INN), or α-methadol, also known as alfametadol, is a synthetic opioid analgesic. It is an isomer of dimepheptanol (methadol), the other being betamethadol (β-methadol). Alphamethadol is composed of two isomers itself, L-α-methadol, and D-α-methadol. Both of alphamethadol's isomers bind to and activate the μ-opioid receptor and are active as opioid analgesics, similarly to those of alphacetylmethadol (α-acetylmethadol).
Compound: Betamethadol
SMILES: O[C@H](C(c1ccccc1)(c2ccccc2)C[C@H](N(C)C)C)CC
InChIKey: QIRAYNIFEOXSPW-XLIONFOSSA-N
Synonyms: Betamethadol, Betametadol, beta-Methadol, 17199-55-2, Betametadolo, Betamethadolum, (-)-beta-Methadol, .beta.-methadol, Betametadolo [DCIT], (3S,6R)-Methadol, beta-Methadol, (-)-, Acscn-9609, .beta.-methadol, (-)-, Betametadol [INN-Spanish], Betamethadolum [INN-Latin], UNII-57ANR1Z628, Betamethadol [INN:BAN:DCF], IDS-NB-005, 57ANR1Z628, BETAMETHADOL [INN], beta-6-Dimethylamino-4,4-diphenyl-3-heptanol, DTXSID501017192, (3S,6R)-6-Dimethylamino-4,4-diphenyl-3-heptanol, Betamethadol (INN), 3-Heptanol, 6-(dimethylamino)-4,4-diphenyl-, (3S,6R)-(-)-, Betametadol (INN-Spanish), Betamethadolum (INN-Latin), .BETA.-6-DIMETHYLAMINO-4,4-DIPHENYL-3-HEPTANOL, Benzeneethanol, beta-((2R)-2-(dimethylamino)propyl)-alpha-ethyl-beta-phenyl-, (alphaS)-, Benzeneethanol, beta-(2-(dimethylamino)propyl)-alpha-ethyl-beta-phenyl-, (S-(R*,S*))-, BENZENEETHANOL, .BETA.-((2R)-2-(DIMETHYLAMINO)PROPYL)-.ALPHA.-ETHYL-.BETA.-PHENYL-, (.ALPHA.S)-, RefChem:119538, DTXCID101475372, 3-Heptanol, 6-(dimethylamino)-4,4-diphenyl-, (3S,6R)-(-)-(8CI), Benzeneethanol, beta-(2-(dimethylamino)propyl)-alpha-ethyl-beta-phenyl-, (S-(R*,S*))-(9CI), (3S,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-ol, SCHEMBL908179, CHEMBL162243, DEA No. 9609, D12675, Q4897346
Theoretical properties:
molecular_formula: C21H29NO
molecular_weight: 311.5 g/mol
exact_mass: 311.224914549 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 23
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BETAMETHADOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Betamethadol (INN), or β-methadol, also known as betametadol, is a synthetic opioid analgesic. It is an isomer of dimepheptanol (methadol), the other being alphamethadol (α-methadol). Betamethadol is composed of two isomers itself, L-β-methadol, and D-β-methadol. Based on structure-activity relationships it can be inferred that both isomers are likely to be active as opioid analgesics, similarly to those of betacetylmethadol (β-acetylmethadol).
Compound: Coumestan
SMILES: O=c1oc2c(cccc2)c3c1c4c(cccc4)o3
InChIKey: JBIZUYWOIKFETJ-UHFFFAOYSA-N
Synonyms: Coumestan, 479-12-9, Benzofurano(3',2':3,4)coumarin, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, (1)Benzoxolo(3,2-c)chromen-6-one, 6H-[1]benzofuro[3,2-c]chromen-6-one, MT103Z562V, CHEBI:72578, DTXSID30197316, [1]benzofuro[3,2-c]chromen-6-one, 6H-benzofuro[3,2-c][1]benzopyran-6-one, (1)benzofuro(3,2-c)chromen-6-one, [1]benzoxolo[3,2-c]chromen-6-one, 6H-(1)benzofuro(3,2-c)chromen-6-one, Benzofurocoumarin, RefChem:128256, DTXCID40119807, UNII-MT103Z562V, orb3141896, SCHEMBL15864245, SCHEMBL30482848, SCHEMBL30602583, 6H-[1]Benzofuro[3,2-c][1]benzopyran-6-one, Q2608767, InChI=1/C15H8O3/c16-15-13-9-5-1-3-7-11(9)17-14(13)10-6-2-4-8-12(10)18-15/h1-8
Theoretical properties:
molecular_formula: C15H8O3
molecular_weight: 236.22 g/mol
exact_mass: 236.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 39.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Coumestan is a member of the class of coumestans that is 6H-[1]benzofuro[3,2-c]chromene substituted by an oxo group at position 6. It has a role as a plant metabolite and a phytoestrogen. It is a delta-lactone and a member of coumestans.
chebi: A member of the class of coumestans that is 6<em>H</em>-[1]benzofuro[3,2-<em>c</em>]chromene substituted by an oxo group at position 6.
wikipedia: Coumestan is a heterocyclic organic compound.  Coumestan forms the central core of a variety of natural compounds known collectively as coumestans.  Coumestans are oxidation products of pterocarpan that are similar to coumarin.  Coumestans, including coumestrol, a phytoestrogen, are found in a variety of plants. Food sources high in coumestans include split peas, pinto beans, lima beans, and especially alfalfa and clover sprouts.
Coumestrol has a similar binding affinity for the ER-β estrogen receptor as 17β-estradiol, but much less affinity than 17α-estradiol, although the estrogenic potency of coumestrol at both receptors is much less than that of 17β-estradiol.
Because of the estrogenic activity of some coumestans, a variety of syntheses have been developed that allow the preparation of coumestans so that their pharmacological effects can be explored.
Compound: Ethenone
SMILES: O=C=C
InChIKey: CCGKOQOJPYTBIH-UHFFFAOYSA-N
Synonyms: Ethenone, KETENE, Carbomethene, Keto-ethylene, 463-51-4, LEP3SM032A, DTXSID1052113, CHEBI:48003, KETOETHYLENE, RefChem:794269, DTXCID3030682, CHEBI:48002, 207-336-9, Ethylenone, KETEN, 12071-23-7, HSDB 633, EINECS 207-336-9, UNII-LEP3SM032A, oxoethylene, Ethylenone #, Carbon oxide (c2o), CH2CO, KETENE [HSDB], KETENE [MI], SCHEMBL15041, SCHEMBL19651, SCHEMBL168895, SCHEMBL5210256, SCHEMBL7754366, SCHEMBL29638161, InChI=1/C2H2O/c1-2-3/h1H, DS-002706, NS00020820, Q421032
Theoretical properties:
molecular_formula: C2H2O
molecular_weight: 42.04 g/mol
exact_mass: 42.010564683 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS GAS
color: COLORLESS GAS
odor: PENETRATING ODOR
boiling_point: -69 °F at 760 mmHg (NIOSH, 2024)
melting_point: -238 °F (NIOSH, 2024)
density: 1.45(relative gas density)
solubility: Reacts with water (NIOSH, 2024)
flash_point: Flammable gas
vapor_pressure: greater than 1 atm (NIOSH, 2024)
Descriptions:
pubchem: Ethenone is a ketene.
wikipedia: Ethenone is the formal name for ketene, an organic compound with formula C2H2O or H2C=C=O. It is the simplest member of the ketene class. It is an important reagent for acetylations.
Compound: 1-PENTYNE
SMILES: C(#C)CCC
InChIKey: IBXNCJKFFQIKKY-UHFFFAOYSA-N
Synonyms: 1-PENTYNE, pent-1-yne, 627-19-0, Propylacetylene, MFCD00009469, Acetylene, propyl-, EW8XD8E5WF, Pentyne, 1-Pentine; Propylacetylene, 1-Pentyne, 99%, pentin, pentyn, n-pentyne, 1-n-pentyne, EINECS 210-987-1, AI3-37709, UNII-EW8XD8E5WF, SCHEMBL8331, SCHEMBL8451, SCHEMBL22821, SCHEMBL23580, SCHEMBL56198, SCHEMBL75276, CHEMBL16262, SCHEMBL601576, C3H7C.$.CH, SCHEMBL3818144, SCHEMBL3819004, SCHEMBL6477842, SCHEMBL6478607, SCHEMBL6485684, SCHEMBL8898685, SCHEMBL9520774, SCHEMBL9520779, DTXSID7060835, SCHEMBL11155939, SCHEMBL22164288, AKOS015836210, DB-054261, NS00035144, P0068, EN300-94380, D91892, F164100, doi:10.14272/IBXNCJKFFQIKKY-UHFFFAOYSA-N.1, Q1047617, InChI=1/C5H8/c1-3-5-4-2/h1H,4-5H2,2H
Theoretical properties:
molecular_formula: C5H8
molecular_weight: 68.12 g/mol
exact_mass: 68.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 5
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 436.0 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Pentyne is an organic compound with the formula CH3CH2CH2C≡CH. It is a terminal alkyne, in fact the smallest that is liquid at room temperature.  The compound is a common terminal alkyne substrate in diverse studies of catalysis.
Compound: Ethcathinone
SMILES: O=C(c1ccccc1)C(NCC)C
InChIKey: LYMHIBZGTAPASQ-UHFFFAOYSA-N
Synonyms: Ethcathinone, N-Ethylaminopropiophenone, 18259-37-5, 1-Phenyl-2-(ethylamino)-1-propanone, HV3BCK77BB, 1-Propanone, 2-(ethylamino)-1-phenyl-, 2-ethylamino-1-phenylpropan-1-one, J2.659.123F, UR-1424, RefChem:921217, ethylpropion, 2-(ethylamino)-1-phenylpropan-1-one, UNII-HV3BCK77BB, UR 1424, CHEMBL3298876, ETH-CAT, Ethylaminopropiophenone HCl, N-Ethylcathinone, ETHYLCATHINONE, 2-(Ethylamino)-1-phenyl-1-propanone, Ethylaminopropionphenon, N-DEETHYLAMFEPRAMONE, 2-(Ethylamino) propiophenone, GTPL7398, SCHEMBL3164278, N-ethylcathinone / Ethcathinone, SCHEMBL28015493, DTXSID70939595, 2-(ETHYLAMINO)PROPIOPHENONE, 2-ethylamino-1-phenyl-propan-1-one, BDBM50023181, AKOS022329753, NS00001929, C22705, (RS)-2-ETHYLAMINO-1-PHENYLPROPAN-1-ONE, Q5403044
Theoretical properties:
molecular_formula: C11H15NO
molecular_weight: 177.24 g/mol
exact_mass: 177.115364102 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 29.1 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: Ethcathinone, also known as ethylpropion or ETH-CAT, is a stimulant drug of the phenethylamine, amphetamine, and cathinone chemical classes. It is an active metabolite of the prodrug diethylcathinone and is fully responsible for its effects. Ethcathinone has been identified as an ingredient in both quasi-legal "party pills", and, along with mephedrone, has also been reported as having been sold as "ecstasy" in the Australian city of Cairns.
Compound: DTXSID101027246
SMILES: O(c1cc2c(n(C)cc2CCN(C(C)C)C(C)C)cc1)C
InChIKey: UQTIQDWVNZTMKH-UHFFFAOYSA-N
Synonyms: DTXSID101027246, 1-Methyl-5-methoxy-diisopropyltryptamine, Q4545789, N-[2-(5-methoxy-1-methylindol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine
Theoretical properties:
molecular_formula: C18H28N2O
molecular_weight: 288.4 g/mol
exact_mass: 288.220163521 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 21
topological_polar_surface_area: 17.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Butyl-delta(9)-tetrahydrocannabinol
SMILES: O1c2c(c(O)cc(c2)CCCC)[C@@H]3C=C(C)CC[C@H]3C1(C)C
InChIKey: QHCQSGYWGBDSIY-HZPDHXFCSA-N
Synonyms: Butyl-delta(9)-tetrahydrocannabinol, Butyl-delta(9)-thc, 60008-00-6, LIC9QAS59U, 6H-Dibenzo(b,d)pyran-1-ol, 3-butyl-6a,7,8,10a-tetrahydro-6,6,9-trimethyl-, (6aR-trans)-, RefChem:25859, (6aR-trans)-3-Butyl-6a,7,8,10a-tetrahydro-6,6,9-trimethyl-6H-dibenzo(b,d)pyran-1-ol, UNII-LIC9QAS59U, (6aR,10aR)-3-butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol, delta-9-tetrahydrocannabinol-c4, CHEMBL4437290, | currency9-THCB, Tetrahydrocannabinol-C4, THC-C4, SCHEMBL13214127, SCHEMBL29351497, DTXSID10208712, BDBM50511104, HY-N15177, 3-BUTYL-.DELTA.9-TETRAHYDROCANNABINOL, Q7706539, (6aR,10aR)-3-Butyl-6,6,9-trimethyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol
Theoretical properties:
molecular_formula: C20H28O2
molecular_weight: 300.4 g/mol
exact_mass: 300.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetrahydrocannabinol (THC) is a cannabinoid found in cannabis. It is the principal psychoactive constituent of Cannabis and one of at least 113 total cannabinoids identified on the plant. Although the chemical formula for THC (C21H30O2) describes multiple isomers, the term THC usually refers to the delta-9-THC isomer with chemical name (−)-trans-Δ9-tetrahydrocannabinol. It is a colorless oil.
THC, also known pharmaceutically as dronabinol, is used medically to relieve chemotherapy-induced nausea and HIV/AIDS-related anorexia. Nabiximols, a botanical drug which contains THC, is used medically to treat symptoms of multiple sclerosis, including spasticity and neuropathic pain. THC acts as a partial agonist at CB1 and CB2 cannabinoid receptors. 
THC can be administered orally, inhaled, or transdermally, with bioavailability and onset varying by route, and is extensively metabolized in the liver to active and inactive metabolites before being excreted in feces and urine. Side effects include red eyes, dry mouth, drowsiness, memory impairment, anxiety, and, with chronic use, cannabinoid hyperemesis syndrome. While human overdose is rare, THC can interact with other drugs and has a complex pharmacokinetic profile. 
THC is classified variably under international and US law, with medical use approved in multiple countries. Research supports its effectiveness for spasticity and central pain in multiple sclerosis, though evidence for other neurological disorders is limited, and long-term high-dose exposure may carry uncertain toxicity risks.