JAZL/ChemGist-CHON huggingface dataset:
Compound: [10]annulene
SMILES: c1ccccccccc1
InChIKey: ZYRKBGIIBMTQHN-UHFFFAOYSA-N
Synonyms: [10]annulene, SCHEMBL816678, SCHEMBL1086976, SCHEMBL30665977, DTXSID201045857, CYCLODECA-1,3,5,7,9-PENTAENE, 3227-76-7
Theoretical properties:
molecular_formula: C10H10
molecular_weight: 130.19 g/mol
exact_mass: 130.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Annulenes are monocyclic hydrocarbons that contain the maximum number of non-cumulated or conjugated double bonds ('mancude'), and their derivatives. They have the general formula CnHn (when n is an even number) or CnHn+1 (when n is an odd number). The IUPAC accepts the use of 'annulene nomenclature' in naming carbocyclic ring systems with 7 or more carbon atoms, using the name '[n]annulene' for the mancude hydrocarbon with n carbon atoms in its ring, though in certain contexts (e.g., discussions of aromaticity for different ring sizes), smaller rings (n = 3 to 6) can also be informally referred to as annulenes. Using this form of nomenclature 1,3,5,7-cyclooctatetraene is [8]annulene and benzene is [6]annulene (and occasionally referred to as just 'annulene').
The discovery that [18]annulene possesses a number of key properties associated with other aromatic molecules was an important development in the understanding of aromaticity as a chemical concept. 
In the related annulynes, one double bond is replaced by a triple bond.
SMILES: O=C(Oc1cc2c([C@H]3[C@H]([C@@H]4[C@]([C@@H](O)CC4)(C)CC3)CC2)cc1)C
InChIKey: FHXBMXJMKMWVRG-MDMHHNQBSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: prephenate
SMILES: O=C(O)C(=O)C[C@]1(C(=O)O)C=C[C@@H](O)C=C1
InChIKey: FPWMCUPFBRFMLH-XGAOUMNUSA-N
Synonyms: prephenate, 126-49-8, 1-carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid, RefChem:907541, Prephenic acid, 1-Carboxy-4-hydroxy-2,5-cyclohexadiene-1-pyruvic acid, Prephenic acid, cis, cis-prephenic acid, 1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid, (1s,4s)-prephenic acid, Z66B98Z97I, cis-1-Carboxy-4-hydroxy-alpha-oxo-2,5-cyclohexadiene-1-propanoic acid, 87664-40-2, 2,5-Cyclohexadiene-1-propanoic acid, 1-carboxy-4-hydroxy-alpha-oxo-, (1s,4s)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid, PRE, cis-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid, Prephenic acid [MI], UNII-Z66B98Z97I, bmse000108, SCHEMBL1703157, SCHEMBL1703158, CHEBI:16666, CHEBI:84387, DTXSID60894109, DTXSID70894110, FPWMCUPFBRFMLH-UHFFFAOYSA-N, DB08427, NS00073261, C00254, D0CAEB4E-FD01-4AD2-9DC4-AABEBF5AED8A, Q2598317, 2,5-Cyclohexadiene-1-pyruvic acid, 1-carboxy-4-hydroxy-, 2,5-Cyclohexadiene-1-propanoic acid, 1-carboxy-4-hydroxy-a-oxo- (9CI), 2,5-Cyclohexadiene-1-pyruvic acid, 1-carboxy-4-hydroxy- (6CI,7CI,8CI), CIS-1-CARBOXY-4-HYDROXY-.ALPHA.-OXO-2,5-CYCLOHEXADIENE-1-PROPANOIC ACID, rel-(1r,4r)-1-(2-Carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid
Theoretical properties:
molecular_formula: C10H10O6
molecular_weight: 226.18 g/mol
exact_mass: 226.04773803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 112 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Prephenic acid is an oxo dicarboxylic acid that consists of 4-hydroxycyclohexa-2,5-diene-1-carboxylic acid substituted by a 2-carboxy-2-oxoethyl group at position 1. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a conjugate acid of a (1s,4s)-prephenate(2-) and a prephenate(2-).
chebi: A prephenic acid having (1<i>s</i>,4<i>s</i>)-<i>cis</i>-configuration.
wikipedia: Prephenic acid, commonly also known by its anionic form prephenate, is an intermediate in the biosynthesis of the aromatic amino acids phenylalanine and tyrosine, as well as of a large number of secondary metabolites of the shikimate pathway.
SMILES: O/N=C\1/C=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@](O)(C#C)CC4)(CC)CC3)CC2)CC1
InChIKey: ISHXLNHNDMZNMC-VTKCIJPMSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: NORELGESTROMIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C(O[C@]1(C#C)[C@@]2([C@H]([C@H]3[C@@H]([C@@H]4C(=C/C(=N/O)/CC4)CC3)CC2)CC1)CC)C
InChIKey: KIQQMECNKUGGKA-NMYWJIRASA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: NORGESTIMATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O1c2c(ccc(c2)/C=C/C(O)C(C)(C)C)OC1
InChIKey: IBLNKMRFIPWSOY-FNORWQNLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: STIRIPENTOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: Aziridine
SMILES: N1CC1
InChIKey: NOWKCMXCCJGMRR-UHFFFAOYSA-N
Synonyms: Aziridine, ETHYLENEIMINE, Ethylenimine, 151-56-4, Azacyclopropane, Dimethyleneimine, Dihydroazirene, Azirane, Aziran, Aethylenimin, Dihydroazirine, Ethyleenimine, Aziridin, Etilenimina, Dihydro-1H-azirine, 1H-Azirine, dihydro-, Dimethylenimine, RCRA waste number P054, ENT-50324, TL 337, DTXSID8020599, 54P5FEX9FH, CHEBI:30969, RefChem:596749, DTXCID00599, 205-793-9, Ethylene imine, PEI-600, 49553-93-7, Ethylene imine polymer, Poly(ethyleneimine) solution, Aziridin [German], EI, PEI, Aethylenimin [German], Ethyleenimine [Dutch], Etilenimina [Italian], PEI 600, Dow PEI-6, Dow PEI-600e, Dow PEI-18, C2H5N, CCRIS 296, HSDB 540, P 1000, EINECS 205-793-9, UN1185, RCRA waste no. P054, UNII-54P5FEX9FH, BRN 0102380, AI3-50324, MFCD00039669, Polyethylenimine Linear, Ethyleneimine, inhibited, Polyethylenimine, linear, AZIRIDINE [IARC], ETHYLENIMINE [MI], EC 205-793-9, POLYETHYLENE GLYCOL), SCHEMBL2267, SCHEMBL4070, ETHYLENEIMINE [HSDB], WLN: /T3MTJ/, 5-20-01-00003 (Beilstein Handbook Reference), UN 1185 (Salt/Mix), SCHEMBL166032, CHEMBL540990, SCHEMBL1312383, SCHEMBL7475870, SCHEMBL15875039, ethyleneimine;aziridine;ethylenimine, STR07159, MFCD00803910, NSC124034, NSC124035, NSC124036, NSC134422, NSC196335, STL168030, Aziridine 100 microg/mL in Methanol, AKOS005366671, NSC-124034, NSC-124035, NSC-124036, NSC-134422, NSC-196335, Polyethylenimine, Linear (MW 25000), DA-76977, FP106457, SY010882, CS-0058423, NS00007110, Polyethylenimine Linear (MW 40000, liquid), Polyethylenimine,50 % (w/v) aqueous solution, Ethyleneimine, inhibited [UN1185]  [Poison], InChI=1/C2H5N/c1-2-3-1/h3H,1-2H, Polyethylenimine, Linear (MW 25000, liquid), Poly(ethyleneimine) solution (50% water solution), Q409141, Aziridine (Ethyleneimine), stabilized with 1-2% NaOH
Theoretical properties:
molecular_formula: C2H5N
molecular_weight: 43.07 g/mol
exact_mass: 43.042199164 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 21.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Oily, water-white liquid
color: Oily, water-white liquid
odor: Pungent, ammonia-like odor
boiling_point: 131 to 133 °F at 760 mmHg (EPA, 1998)
melting_point: -98 °F Freezing Point (EPA, 1998)
density: 0.8321 at 68 °F (EPA, 1998) - Less dense than water; will float
solubility: Miscible (NIOSH, 2024)
flash_point: 12 °F (EPA, 1998)
vapor_pressure: 160 mmHg at 68 °F (EPA, 1998)
Descriptions:
pubchem: Ethyleneimine can cause cancer according to an independent committee of scientific and health experts.
chembl: AZIRIDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Aziridine is an organic compound consisting of the three-membered heterocycle C2H5N. It is a colorless, toxic, volatile liquid that is of significant practical interest.  Aziridine was discovered in 1888 by the chemist Siegmund Gabriel. Its derivatives, also referred to as aziridines, are of broader interest in medicinal chemistry.
Compound: TATB
SMILES: O=[N+]([O-])c1c(N)c([N+](=O)[O-])c(N)c(c1N)[N+](=O)[O-]
InChIKey: JDFUJAMTCCQARF-UHFFFAOYSA-N
Synonyms: TATB, 3058-38-6, sym-Triaminotrinitrobenzene, 1,3,5-Triamino-2,4,6-trinitrobenzene, 1,3,5-Benzenetriamine, 2,4,6-trinitro-, TATB cpd, CJP3UNX7Z7, NSC-243156, 2,4,6-triamino-1,3,5-trinitrobenzene, DTXSID8062818, RefChem:412488, DTXCID9038216, 221-297-5, s-Triaminotrinitrobenzene, 2,4,6-Trinitrobenzene-1,3,5-triamine, 2,4,6-TRINITRO-1,3,5-BENZENETRIAMINE, NSC 243156, EINECS 221-297-5, UNII-CJP3UNX7Z7, BRN 2225411, 1,3,5-Benzenetriamine,2,4,6-trinitro-, 3-13-00-00556 (Beilstein Handbook Reference), SCHEMBL438677, NSC243156, 1,5-Triamino-2,4,6-trinitrobenzene, 2,6-Trinitro-1,3,5-benzenetriamine, AKOS030239774, 1,5-Benzenetriamine, 2,4,6-trinitro-, NS00022025, Q420723, TRINITRO-1,3,5-BENZENETRIAMINE, 2,4,6-
Theoretical properties:
molecular_formula: C6H6N6O6
molecular_weight: 258.15 g/mol
exact_mass: 258.03488193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 216 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: TATB, triaminotrinitrobenzene or 2,4,6-triamino-1,3,5-trinitrobenzene is an aromatic secondary explosive, based on the basic six-carbon benzene ring structure with three nitro functional groups (NO2) and three amine (NH2) groups attached, alternating around the ring.
TATB is a very powerful explosive (somewhat less powerful than RDX, but more than TNT), but it is extremely insensitive to shock, vibration, fire, or impact.  Because it is so difficult to detonate by accident, even under severe conditions, it has become preferred for applications where extreme safety is required, such as the explosives used in nuclear weapons, where accidental detonation during an airplane crash or rocket misfiring could potentially detonate the fissile core.  All British nuclear warheads use TATB-based explosives in their primary stage.  According to David Albright, South Africa's nuclear weapons used TATB to increase their safety.
TATB is normally used as the explosive ingredient in plastic bonded explosive compositions, such as PBX-9502, LX-17-0, and PBX-9503 (with 15% HMX). These formulations are described as insensitive high explosives (IHEs) in nuclear weapons literature.
Though it could theoretically be mixed with other explosive compounds in castable mixtures or other use forms, the applications for such forms would be unclear since they would largely undo the insensitivity of pure TATB.
Compound: 6,6'-dimethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium-7',12'-diol
SMILES: O1c2c(OC)cc3CC[N+]([C@H](c3c2)Cc4ccc(cc4)Oc5c6[C@@H](Cc7cc1c(O)cc7)[N+](CCc6cc(c5O)OC)(C)C)(C)C
InChIKey: PXXYOLIWFSWZNP-XZWHSSHBSA-P
Synonyms: 6,6'-dimethoxy-2,2,2',2'-tetramethyltubocuraran-2,2'-diium-7',12'-diol, Chondrocurarine, N-Methyltubocurarine, N-Methyl-d-tubocurarine, N,N'-Dimethylchondrocurine, SCHEMBL41169, CHEMBL329050, STL581372, AKOS040893875, 6880-94-0, NCI60_003335, Tubocuraranium, 7',12'-dihydroxy-6,6'-dimethoxy-2,2,2',2'-tetramethyl-, 13H-4,6:21,24-Dietheno-8,12-metheno-1H-pyrido(3',2':14,15)(1,11)-dioxacycloeicosino(2,3,4-ij)isoquinolinium, 2,3,13a,14,15,16,25,25a-octahydro-9,19-dihydroxy-18,29-dimethoxy-1,1,14,14-tetramethyl-, (13aR,25aS)-
Theoretical properties:
molecular_formula: C38H44N2O6+2
molecular_weight: 624.8 g/mol
exact_mass: 624.31993713 g/mol
formal_charge: 2
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 46
topological_polar_surface_area: 77.4 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.
SMILES: O=C/1N[C@H](C(=O)NC[C@H](NC(=O)C[C@@H](N)CCCN)C(=O)N[C@H](C(N[C@H](C(N\C1=C/NC(=O)N)=O)CO)=O)CO)[C@@H]2NC(=N[C@H](C2)O)N
InChIKey: GXFAIFRPOKBQRV-GHXCTMGLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A cyclic peptide antibiotic produced by the actinomycete <em>Streptomyces</em> <em>puniceus</em>, used in the treatment of tuberculosis.
chembl: VIOMYCIN is a protein listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C(O)c1c(/N=N/c2ccc(N(C)C)cc2)cccc1
InChIKey: CEQFOVLGLXCDCX-WUKNDPDISA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An azo dye consisting of benzoic acid substituted at position 2 by a 4-[(dimethylamino)phenyl]diazenyl group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: DIHYDROACTINIDIOLIDE
SMILES: O=C1O[C@@]2(CCCC(C2=C1)(C)C)C
InChIKey: IMKHDCBNRDRUEB-LLVKDONJSA-N
Synonyms: DIHYDROACTINIDIOLIDE, Actinidiolide, dihydro-, 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (7aR)-, 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (R)-, DTXSID801028845, O3M4862R3R, (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one, NSC-357087, RefChem:34826, DTXCID701514768, 641-406-3, 4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-one, 4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one, 17092-92-1, (R)-DIHYDROACTINIDIOLIDE, R-DIHYDROACTINIDIOLIDE, MFCD20926295, NSC 357087, (R)-4,4,7a-Trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one, dihydroactinidolide, (-)-Dihydroactinidiolide; 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl-, (7aR)- (9CI, ACI); (7aR)-5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone (ACI); 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl- (8CI); 2(4H)-Benzofur, D-DIHYDROACTINIDIOLIDE, UNII-O3M4862R3R, SCHEMBL2186328, (-)-DIHYDROACTINIDIOLIDE, CHEMBL2271637, DIHYDROACTINIDIOLIDE, (-)-, s3962, AKOS028109299, BZ-6005, CCG-266435, SB45270, DIHYDROACTINIDIOLIDE (R)-FORM [MI], HY-107805, CS-0030680, E77016, Q5276417, (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-benzofuran-2-one, 5,6,7,7a-Tetrahydro-4,4-7a-trimethyl-2-(4H)-benzofuranone, (7aR)-5,6,7,7a-Tetrahydro-4,4,7a-trimethyl-2(4H)-benzofuranone, 2(4H)-Benzofuranone, 5,6,7,7a-tetrahydro-4,4,7a-trimethyl- (VAN), 4,4,7a-Trimethyl-5,6,7,7a-tetrahydro-1-benzofuran-2(4H)-one, (R)-
Theoretical properties:
molecular_formula: C11H16O2
molecular_weight: 180.24 g/mol
exact_mass: 180.115029749 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 1.051-1.058
solubility: Insoluble in water; soluble in nonpolar solvents
Descriptions:
chembl: D-DIHYDROACTINIDIOLIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dihydroactinidiolide is a volatile terpene.  It has a sweet, tea-like odor and is used as a fragrance.  Dihydroactinidiolide occurs naturally in black tea, fenugreek, fire ants, mangoes, and tobacco.  It has also been prepared synthetically.
Dihydroactinidiolide is a pheromone for a variety of insects; for example, it is one of the three components of the pheromone for queen recognition of the workers of the red fire ant.
SMILES: Oc1c(cccc1)/C=N/CC/N=C/c2c(O)cccc2
InChIKey: VEUMANXWQDHAJV-JYFOCSDGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: N,N'-DISALICYLALETHYLENEDIAMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: sumanene
SMILES: c12c3c4c5c6ccc7c5c1c(ccc2Cc3ccc4C6)C7
InChIKey: WOYKPMSXBVTRKZ-UHFFFAOYSA-N
Synonyms: sumanene, 151253-59-7, TX2KR8MQM9, 4,7-dihydro-1h-tricyclopenta[def,jkl,pqr]triphenylene, 4,7-Dihydro-1H-tricyclopenta(def,jkl,pqr)triphenylene, DTXSID20894120, RefChem:186776, DTXCID001324160, UNII-TX2KR8MQM9, heptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene, 1H-Tricyclopenta(def,jkl,pqr)triphenylene, 4,7-dihydro-, Heptacyclo(12.6.1.04,19.06,18.09,17.011,16.015,20)henicosa-1(20),2,4(19),6(18),7,9(17),11(16),12,14-nonaene, orb2815567, SCHEMBL26210839, SCHEMBL30144076, WOYKPMSXBVTRKZ-UHFFFAOYSA-N, C21H12, MFCD31618156, SY464931, H57642, Q2303663
Theoretical properties:
molecular_formula: C21H12
molecular_weight: 264.3 g/mol
exact_mass: 264.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 21
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Sumanene is a polycyclic aromatic hydrocarbon and of scientific interest because the molecule can be considered a fragment of buckminsterfullerene. Due to this connection and also its bowl shape, Sumanene is also known as a buckybowl. Suman means "flower" in both Hindi and Sanskrit. The core of the arene is a benzene ring and the periphery consists of alternating benzene rings (3) and cyclopentadiene rings (3). Unlike fullerene, sumanene has benzyl positions which are available for organic reactions.
Compound: TRIMYRISTIN
SMILES: O=C(OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCC
InChIKey: DUXYWXYOBMKGIN-UHFFFAOYSA-N
Synonyms: TRIMYRISTIN, 555-45-3, Glycerol trimyristate, Glyceryl trimyristate, Dynasan 114, Myristic acid triglyceride, Tetradecanoic acid, 1,2,3-propanetriyl ester, Tetradecanoic acid, 1,1',1''-(1,2,3-propanetriyl) ester, VP 114, 1,2,3-Propanetriol tritetradecanoate, 2,3-di(tetradecanoyloxy)propyl tetradecanoate, 18L31PSR28, TG(14:0/14:0/14:0), NSC-4062, 1,2,3-tritetradecanoyl-sn-glycerol, CHEBI:77391, DTXSID701014651, RefChem:6329, DTXCID70810991, 209-099-7, propane-1,2,3-triyl tritetradecanoate, Myristin, Tritetradecanoin, trimyristoylglycerol, Myristin, tri-, 1,2,3-Tritetradecanoylglycerol, C45H86O6, Myristic triglyceride, Tracylglycerol(42:0), NSC 4062, Glyceryl tritetradecanoate, MFCD00036229, TG(42:0), 1,2,3-tri-myristoyl-glycerol, 1,2,3-tritetradecanoyl-glycerol, TAG(42:0), Tracylglycerol(14:0/14:0/14:0), 2,3-Bis(tetradecanoyloxy)propyl myristate, TAG(14:0/14:0/14:0), TG 14:0/14:0/14:0, 1,2,3-Tritetradecanyolglycerol, glycerol tritetradecanoate, 1,2,3-Tritetradecanoyl-rac-glycerol, tri-myristin, UNII-18L31PSR28, Trimyristin CRS, EINECS 209-099-7, tritetradecanoylglycerol, Trimyristin (Standard), beta-trimyristin (MMM), AI3-18153, TRIMYRISTIN [II], TRIMYRISTIN [MI], GlyTouCan:G59325ZK, Myristin, tri- (8CI), 1,2,3-trimyristoylglycerol, SCHEMBL112641, 1,3-bis(tetradecanoyloxy)propan-2-yl tetradecanoate, Glyceryl trimyristate, >=99%, orb1302512, orb3024978, HY-N2511R, MSK2022, NSC4062, G59325ZK, HY-N2511, LMGL03012616, s9209, AKOS015899781, beta-1,2,3-tri-tetradecanoyl-glycerol, CCG-270410, AC-34679, AS-63167, DA-53617, FT172192, SY052068, Tetradecanoic acid,2,3-propanetriyl ester, CS-0022782, G0088, NS00014185, 1-Myristoyl-2-myristoyl-3-myristoyl-glycerol, T-6800, Q304581, 1-Tetradecanoyl-2-tetradecanoyl-3-tetradecanoyl-glycerol, Trimyristin, European Pharmacopoeia (EP) Reference Standard
Theoretical properties:
molecular_formula: C45H86O6
molecular_weight: 723.2 g/mol
exact_mass: 722.64244046 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 44
heavy_atom_count: 51
topological_polar_surface_area: 78.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 58.5 °C
Descriptions:
pubchem: Trimyristin is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by myristic (tetradecanoic) acid. It is a triglyceride and a tetradecanoate ester.
chebi: A triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by myristic (tetradecanoic) acid.
wikipedia: Trimyristin is a saturated fat and the triglyceride of myristic acid with the chemical formula C45H86O6. Trimyristin is a white to yellowish-gray solid that is insoluble in water, but soluble in ethanol, acetone, benzene, chloroform, dichloromethane, ether, and TBME.
Compound: Phenylacetone
SMILES: O=C(Cc1ccccc1)C
InChIKey: QCCDLTOVEPVEJK-UHFFFAOYSA-N
Synonyms: Phenylacetone, 1-phenylpropan-2-one, 1-Phenyl-2-propanone, 103-79-7, Benzyl methyl ketone, Methyl benzyl ketone, Phenyl-2-propanone, 3-Phenyl-2-propanone, 2-Propanone, 1-phenyl-, Phenylmethyl methyl ketone, NSC 9827, O7IZH10V9Y, NSC-9827, CHEBI:52052, RefChem:861696, 203-144-4, 1-Phenylacetone, phenyl acetone, 1-phenyl-propan-2-one, 136675-26-8, phenylaceton, CHEMBL3800510, Phenylacetone, 99%, EINECS 203-144-4, UNII-O7IZH10V9Y, (phenyl)acetone, AI3-02938, DEA No. 8501, methylbenzyl ketone, alpha-Phenylacetone, phenyl 2-propanone, 1-phenyl propanedione, 1-Phenylpropane-2-one, PHENYLACETONE [MI], Benzyl methyl ketone (P2P), SCHEMBL43943, SCHEMBL61284, ghl.PD_Mitscher_leg0.660, SCHEMBL1821847, SCHEMBL4933643, SCHEMBL5677996, SCHEMBL9311840, SCHEMBL9688483, DTXSID1059280, SCHEMBL10562815, SCHEMBL13341529, SCHEMBL27827127, HSDB 8385, NSC9827, Phenylacetone, analytical standard, BDBM50167968, STL373560, AKOS004905656, FP26929, NS00017966, Q418831, AMFETAMINE SULFATE IMPURITY B [EP IMPURITY], InChI=1/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H
Theoretical properties:
molecular_formula: C9H10O
molecular_weight: 134.17 g/mol
exact_mass: 134.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
boiling_point: 214 °C
melting_point: -15.3 °C
density: 1.0157 g/m cu at 20 °C
solubility: Very soluble in ethanol, diethyl ether; miscible in benzene, xylene; soluble in chloroform
vapor_pressure: 0.22 [mmHg]
Descriptions:
pubchem: Phenylacetone is a propanone that is propan-2-one substituted by a phenyl group at position 1. It is a member of propanones and a methyl ketone.
chebi: A propanone that is propan-2-one substituted by a phenyl group at position 1.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phenylacetone, also known as phenyl-2-propanone,  is an organic compound with the chemical formula C6H5CH2COCH3. It is a colorless oil that is soluble in organic solvents. It is a mono-substituted benzene derivative, consisting of an acetone attached to a phenyl group. As such, its systematic IUPAC name is 1-phenyl-2-propanone.
This substance is used in the manufacture of methamphetamine and amphetamine, where it is commonly known as P2P. Due to illicit drug labs using phenylacetone to make amphetamines, phenylacetone was declared a schedule II controlled substance in the United States in 1980. In humans, phenylacetone occurs as a metabolite of amphetamine and methamphetamine via FMO3-mediated oxidative deamination.