JAZL/ChemGist-CHON huggingface dataset:
Compound: 3-Nitroaniline
SMILES: O=[N+]([O-])c1cc(N)ccc1
InChIKey: XJCVRTZCHMZPBD-UHFFFAOYSA-N
Synonyms: 3-Nitroaniline, 99-09-2, M-NITROANILINE, Benzenamine, 3-nitro-, 3-Nitrobenzenamine, m-Nitraniline, Fast Orange Base R, Nitranilin, 3-Aminonitrobenzene, 1-Amino-3-nitrobenzene, Fast Orange R Base, Devol Orange R, Azobase MNA, Daito Orange Base R, m-Nitrophenylamine, m-Aminonitrobenzene, m-Nitroaminobenzene, Aniline, m-nitro-, Fast Orange M Base, Fast Orange R Salt, Orange Base Irga I, Diazo Fast Orange R, Fast Orange MM Base, Naphtoelan Orange R Base, Amarthol Fast Orange R Base, Hiltonil Fast Orange R Base, C.I. Azoic Diazo Component 7, CI Azoic Diazo Component 7, C.I. 37030, CM50SM561T, CI 37030, DTXSID6025725, NSC-9574, DTXCID505725, RefChem:800383, 202-729-1, 3-Nitrophenylamine, MFCD00007782, NSC 9574, 3-Nitro-phenylamine, Aniline, 3-nitro-, 3-NITRO-ANILINE, meta-Nitroaniline, Nitroaniline, 3-, SMR000343223, CCRIS 2318, HSDB 2570, EINECS 202-729-1, UNII-CM50SM561T, m-nitro aniline, m-nitro-aniline, AI3-52474, 3-nitro aniline, 3-Nitrobenzeneamine, (3-nitrophenyl)-amine, 3-Nitroaniline, 98%, 3-Nitroaniline, 99%, NITROANILINE, M-, WLN: ZR CNW, SCHEMBL1487, M-NITROANILINE [MI], ghl.PD_Mitscher_leg0.915, MLS000517063, MLS002415745, UN 1661 (Salt/Mix), CHEMBL14068, SCHEMBL543473, 3-NITROANILINE [HSDB], SCHEMBL3591508, SCHEMBL6904635, SCHEMBL11238325, SCHEMBL12707526, SCHEMBL27356489, SCHEMBL29364768, NSC9574, HMS2666G03, 3-Nitroaniline, analytical standard, STR01954, Tox21_200386, SBB058851, STL137655, AKOS000119115, m-Nitroaniline [UN1661]  [Poison], MSK001047-100A, CAS-99-09-2, MSK001047-1000A, NCGC00091126-01, NCGC00091126-02, NCGC00257940-01, DB-057758, N0117, NS00006068, ST45255276, EN300-17396, D97675, AC-907/25014117, F094473, 3-Nitroaniline Solution in Acetonitrile, 1000ug/mL, 3-Nitroaniline Solution in Acetonitrile, 100ug/mL, Q2668442, Z56924547, InChI=1/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H
Theoretical properties:
molecular_formula: C6H6N2O2
molecular_weight: 138.12 g/mol
exact_mass: 138.042927438 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 71.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Yellow crystals from water
color: Yellow crystals from water
odor: Burning sweet odor
boiling_point: 581 to 585 °F at 760 mmHg (decomposes) (NTP, 1992)
melting_point: 237 °F (NTP, 1992)
density: 0.9011 at 77 °F (NTP, 1992) - Less dense than water; will float
solubility: less than 1 mg/mL at 72.5 °F (NTP, 1992)
flash_point: 199 °C
vapor_pressure: 1 mmHg at 246.7 °F ; 760 mmHg at 582.3 °F (NTP, 1992)
Descriptions:
chembl: 3-NITROANILINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Nitroaniline, p-nitroaniline or 1-amino-4-nitrobenzene is an organic compound with the formula C6H6N2O2. A yellow solid, it is one of three isomers of nitroaniline. It is an intermediate in the production of dyes, antioxidants, pharmaceuticals, gasoline, gum inhibitors, poultry medicines, and as a corrosion inhibitor.
Compound: 3-ETHYLPENTANE
SMILES: C(CC)(CC)CC
InChIKey: AORMDLNPRGXHHL-UHFFFAOYSA-N
Synonyms: 3-ETHYLPENTANE, Pentane, 3-ethyl-, Triethylmethane, 3-ethyl-pentane, KN826QW56K, EINECS 210-529-0, NSC 74151, NSC-74151, UNII-KN826QW56K, DTXSID8073211, CHEBI:165737, 3-ethylpentan, 3-etilpentano, Pentane, 3ethyl, RefChem:93862, Pentane, 3-ethyl-(8CI), DTXCID3043106, Pentane, 3-ethyl-(8CI)(9CI), 210-529-0, AORMDLNPRGXHHL-UHFFFAOYSA-N, InChI=1/C7H16/c1-4-7(5-2)6-3/h7H,4-6H2,1-3H, 617-78-7, MFCD00027083, SCHEMBL38270, SCHEMBL72671, SCHEMBL72672, SCHEMBL100921, SCHEMBL138692, SCHEMBL218909, SCHEMBL7265398, SCHEMBL8397205, SCHEMBL8762974, SCHEMBL9830175, SCHEMBL17558023, NSC74151, LMFA11000702, LS-13370, E0046, NS00034785, D90425, Q223078
Theoretical properties:
molecular_formula: C7H16
molecular_weight: 100.20 g/mol
exact_mass: 100.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 7
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 57.9 [mmHg]
Descriptions:
pubchem: 3-ethylpentane is an alkane that is pentane substituted by an ethyl group at position 3. It has a role as a bacterial metabolite and a human metabolite. It is a volatile organic compound and an alkane.
chebi: An alkane that is pentane substituted by an ethyl group at position 3.
wikipedia: 3-Ethylpentane (C7H16) is a branched saturated hydrocarbon.  It is an alkane, and one of the many structural isomers of heptane, consisting of a five carbon chain with a two carbon branch at the middle carbon.
An example of an alcohol derived from 3-ethylpentane is the tertiary alcohol 3-ethylpentan-3-ol.
SMILES: O=C(O)CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC
InChIKey: VNYSSYRCGWBHLG-AMOLWHMGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A leukotriene composed of (6<i>Z</i>,8<i>E</i>,10<i>E</i>,14<i>Z</i>)-icosatetraenoic acid having (5<i>S</i>)- and (12<i>R</i>)-hydroxy substituents. It is a lipid mediator of inflammation that is generated from arachidonic acid via the 5-lipoxygenase pathway.
chembl: LEUKOTRIENE_B4 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: EHNA
SMILES: OC(C(n1c2ncnc(c2nc1)N)CCCCCC)C
InChIKey: IOSAAWHGJUZBOG-UHFFFAOYSA-N
Synonyms: EHNA, RefChem:1084055, CHEBI:63057, 9-(2-hydroxy-3-nonyl)adenine, 3-(6-amino-9h-purin-9-yl)nonan-2-ol, 59262-86-1, 3-(6-aminopurin-9-yl)nonan-2-ol, Erythro-9-[3-(2-hydroxynonyl)] adenine, (R-(R*,S*))-6-Amino-beta-hexyl-alpha-methyl-9H-purine-9-ethanol, 6-Amino-beta-hexyl-alpha-methyl-9H-purine-9-ethanol, 3-(6-Amino-9H-purin-9-yl)-2-nonanol, DTXSID70110044, CHEMBL13792, SCHEMBL1740490, 9H-Purine-9-ethanol, 6-amino-beta-hexyl-alpha-methyl-, BDBM22926, 9-(2-hydroxy-3-nonyl) adenine, 9-erythro-(2-hydroxy-3-nonyl)adenine, DB-217701, L001098
Theoretical properties:
molecular_formula: C14H23N5O
molecular_weight: 277.37 g/mol
exact_mass: 277.19026037 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 20
topological_polar_surface_area: 89.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: EHNA of absolute configuration 2<i>R</i>,3<i>S</i>. Selective inhibitor of cGMP-stimulated phosphodiesterase (PDE<small><sub>2</sub></small>) (IC<small><sub>50</sub></small> = 0.8 - 4 mM). Also a potent inhibitor of adenosine deaminase.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: EHNA (erythro-9-(2-hydroxy-3-nonly)adenine) is a potent adenosine deaminase inhibitor, which also acts as a phosphodiesterase inhibitor that selectively inhibits phosphodiesterase type 2 (PDE2).
Compound: 2,4,6-TRINITROANILINE
SMILES: O=[N+]([O-])c1c(N)c([N+](=O)[O-])cc(c1)[N+](=O)[O-]
InChIKey: IAHOUQOWMXVMEH-UHFFFAOYSA-N
Synonyms: 2,4,6-TRINITROANILINE, Picramide, 2,4,6-Trinitrobenzenamine, 1-Amino-2,4,6-trinitrobenzene, NSC 4860, EINECS 207-703-3, UN0153, AI3-28913, Benzenamine, 1,4,6-trinitro-, DTXSID9074850, RefChem:82162, MATB (EXPLOSIVE), Aniline, 2,4,6trinitro, Benzenamine, 1,4,6trinitro, Benzenamine, 2,4,6trinitro, DTXCID7040653, 2,4,6TRINITROBENZENAMINE, Aniline, 2,4,6trinitro (8CI), 1AMINO2,4,6TRINITROBENZENE, 2AMINO1,3,5TRINITROBENZENE, Benzenamine, 2,4,6trinitro (9CI), 2-AMINO-1,3,5-TRINITROBENZENE, 207-703-3, IAHOUQOWMXVMEH-UHFFFAOYSA-N, 489-98-5, Benzenamine, 2,4,6-trinitro-, Aniline, 2,4,6-trinitro-, ZL7CZQ6FZC, NSC-4860, MATB, 2,6-Trinitroaniline, UNII-ZL7CZQ6FZC, Trinitroaniline or picramide, 2,4,6-Trinitrophenylamine, SCHEMBL266593, SCHEMBL1401531, NSC4860, NS00031842, Q414630, Trinitroaniline or picramide [UN0153]  [Explosive 1.1D]
Theoretical properties:
molecular_formula: C6H4N4O6
molecular_weight: 228.12 g/mol
exact_mass: 228.01308386 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 0
heavy_atom_count: 16
topological_polar_surface_area: 163 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: Explodes (NTP, 1992)
melting_point: 378 to 383 °F (NTP, 1992)
density: 1.762 at 54 °F (NTP, 1992) - Denser than water; will sink
solubility: Insoluble (NTP, 1992)
Descriptions:
wikipedia: 2,4,6-Trinitroaniline, C6H4N4O6, abbreviated as TNA and also known as picramide, a nitrated amine. The appearance of trinitroaniline varies from yellow to orange to red depending on its purity and concentration.
Compound: Dewar benzene
SMILES: C1=CC2C=CC12
InChIKey: CTLSARLLLBZBRV-UHFFFAOYSA-N
Synonyms: Dewar benzene, Bicyclo[2.2.0]hexa-2,5-diene, Tectene, Bicyclo(2.2.0)hexa-2,5-diene, 885QNL8RTB, TECTADIENE, NSC-167530, DTXSID00205033, NSC 167530, CIS-BICYCLO(2.2.0)HEXA-2,5-DIENE, RefChem:119669, DTXCID00127524, 5649-95-6, dewar-benzene, NSC167530, UNII-885QNL8RTB, SCHEMBL1362754, SCHEMBL3929943, Q425101
Theoretical properties:
molecular_formula: C6H6
molecular_weight: 78.11 g/mol
exact_mass: 78.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dewar benzene (also spelled dewarbenzene) or bicyclo[2.2.0]hexa-2,5-diene is a bicyclic isomer of benzene with the molecular formula C6H6. The compound is named after James Dewar who included this structure in a list of possible C6H6 structures in 1869.  However, he did not propose it as the structure of benzene, and in fact he supported the correct structure previously proposed by August Kekulé in 1865.
Compound: Rilmenidine
SMILES: O1C(=NCC1)NC(C2CC2)C3CC3
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Synonyms: Rilmenidine, 54187-04-1, Oxaminozoline, Hyperium, Rilmenidinum, rilmenidina, 2-Oxazolamine, N-(dicyclopropylmethyl)-4,5-dihydro-, P67IM25ID8, DTXSID3045194, S 3341, S-3341, DTXCID1025194, RefChem:179457, C02AC06, s33413, S 3341 3, 259-021-0, 2-(N-(Dicyclopropylmethyl)amino)oxazoline, N-(Dicyclopropylmethyl)-4,5-dihydrooxazol-2-amine, N-(Dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amine, Rilmenidine [INN], Rilmenidia [Spanish], Rilmenidinum [Latin], Oxazolidine, 2-((dicyclopropylmethyl)imino)-, MFCD00865924, CHEBI:8862, Rilmenidine (INN), NSC664312, NCGC00015884-09, CAS-54187-04-1, NSC 664312; Oxaminozoline; Rilmenidene;S 3341, S-3341-3, SR-01000002992, EINECS 259-021-0, BRN 1211287, UNII-P67IM25ID8, Albarel, Hyperium (TN), Methylamine, 1,1-dicyclopropyl-N-(2-oxazolinyl)-, 2-Oxazolamine, 4,5-dihydro-N-(dicyclopropylmethyl)-, Tocris-0790, Lopac-R-134, RILMENIDINE [MI], Prestwick0_000982, Prestwick1_000982, Prestwick2_000982, Prestwick3_000982, Lopac0_001104, BSPBio_001043, RILMENIDINE [WHO-DD], SCHEMBL114420, SPBio_002944, BPBio1_001149, CHEMBL289480, GTPL13356, HMS2089G15, HMS3263M10, Tox21_110254, Tox21_501104, BDBM50070328, EBC-26147, 2-(dicyclopropylmethylamino) oxazoline, AKOS006273431, Tox21_110254_1, AB07513, CCG-205180, DB11738, FR59491, LP01104, NSC-664312, SDCCGSBI-0051073.P002, NCGC00015884-01, NCGC00015884-02, NCGC00015884-03, NCGC00015884-04, NCGC00015884-05, NCGC00015884-06, NCGC00015884-07, NCGC00015884-08, NCGC00015884-10, NCGC00015884-11, NCGC00015884-13, NCGC00015884-19, NCGC00021689-02, NCGC00021689-04, NCGC00021689-05, NCGC00021689-06, NCGC00261789-01, (N-dicyclopropylmethyl)-amino-2-oxazoline, NCI60_022181, SY267932, DB-052512, HY-100490, AB00514648, CS-0019423, EU-0101104, NS00017270, R-134, D08482, G78307, AB00513728-09, EN300-8092697, L001230, Q967973, N-(Dicyclopropylmethyl)-4,5-dihydro-2-oxazolamine;, SR-01000002992-3, SR-01000002992-4, BRD-K01638814-011-01-4, BRD-K01638814-051-16-8, N-(Dicyclopropylmethyl)-N-(4,5-dihydro-1,3-oxazol-2-yl)amine
Theoretical properties:
molecular_formula: C10H16N2O
molecular_weight: 180.25 g/mol
exact_mass: 180.126263138 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: 33.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Rilmenidine is an isourea.
chembl: RILMENIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Rilmenidine is a prescription medication for the treatment of hypertension.  It is taken orally and marketed under the brand names Albarel, Hyperium, Iterium and Tenaxum.
Compound: 2,6-Dimethylpiperidine
SMILES: N1C(CCCC1C)C
InChIKey: SDGKUVSVPIIUCF-UHFFFAOYSA-N
Synonyms: 2,6-Dimethylpiperidine, 504-03-0, Nanofin, 2,6-Lupetidine, Nanophyn, Nanofine, Nanofina, Nanofinum, NSC-63890, 329I5805BP, DTXSID8048527, RefChem:164532, DTXCID10197036, 207-981-6, Lupetidin, Nanophin, Nanophine, Piperidine, 2,6-dimethyl-, Lupetidine, Naniopinum, Nanofin [INN], 2,6-Dimethyl-Piperidine, MFCD00005986, NSC 63890, Piperidine,6-dimethyl-, trans-2,6-dimethylpiperidine, WLN: T6MTJ B1 F1, Nanofine [INN-French], Nanofinum [INN-Latin], Nanofina [INN-Spanish], EINECS 207-981-6, BRN 0079827, UNII-329I5805BP, 2,6-dimethyl piperidine, SCHEMBL25816, 5-20-04-00180 (Beilstein Handbook Reference), SCHEMBL240621, SCHEMBL294377, orb1310067, SCHEMBL6823425, CHEMBL2104431, NSC7513, HMS3886E09, Pharmakon1600-01301019, (2R,6S)-2,6-Dimethylpiperidine; cis-2,6-Dimethylpiperidine; cis-2,6-Lupetidine; meso-2,6-Lupetidine, HY-B1191, NSC-7513, NSC63890, STR03569, EBC-47221, NSC760379, s4992, SBB004313, STK386773, AKOS000118813, AKOS016038932, AB02692, AB76289, CCG-213660, CS-4799, NSC-760379, PS-3668, NCGC00263473-02, DA-34973, DA-75988, NS00125249, ST50211500, EN300-19581, F10355, AB01326529-02, AB01326529_03, AG-690/11351775, F092293, SR-01000944275, Q4596811, SR-01000944275-1, BRD-A21276153-001-01-1, F2190-0336, Z104474330
Theoretical properties:
molecular_formula: C7H15N
molecular_weight: 113.20 g/mol
exact_mass: 113.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 2.56 [mmHg]
Descriptions:
chembl: NANOFIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dimethylpiperidine may refer to:

2,6-Dimethylpiperidine
3,5-Dimethylpiperidine
SMILES: O=C(N(c1c(cccc1)C)CC)/C=C/C
InChIKey: DNTGGZPQPQTDQF-XBXARRHUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An enamide resulting from the formal condensation of crotonic acid with <em>N</em>-ethyl-2-methylaniline. A colourless or pale yellow oily liquid, it is used in the treatment of pruritus (itching) by producing a counter-irritation: as it evaporates from the skin, it produces a cooling effect that diverts attention away from the itching. It has also been used as an acaricide in the treatment of scabies, though more effective drugs are usually preferred.
SMILES: O=C(OC(C(=O)O)Cc1cc(O)c(O)cc1)/C=C/c2cc(O)c(O)cc2
InChIKey: DOUMFZQKYFQNTF-ZZXKWVIFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The 1-carboxy-2-(2,4-dihydroxyphenyl)ethyl ester of <i>trans</i>-caffeic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(/C=C/c1ccccc1)C
InChIKey: BWHOZHOGCMHOBV-BQYQJAHWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>trans</i>-isomer of  benzylideneacetone. It acts as an inhibitor of the enzyme phospholipase A2 (EC 3.1.1.4) of insects like diamond back moth.
chembl: BUTENONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)CCCc1c2O[C@H]3C[C@@H](O)[C@@H]([C@H]3c2ccc1)/C=C/[C@@H](O)C(CC#CC)C
InChIKey: CTPOHARTNNSRSR-APJZLKAGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An organic heterotricyclic compound that is (3a<i>S</i>,8b<i>S</i>)-2,3,3a,8b-tetrahydro-1<em>H</em>-benzo[<em>b</em>]cyclopenta[<em>d</em>]furan in which the hydrogens at positions 1<i>R</i>, 2<i>R</i> and 5 are replaced by (3<i>S</i>)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl, hydroxy and 3-carboxypropyl groups, respectively. It is a prostaglandin receptor agonist which is approved to treat pulmonary arterial hypertension in Asia.
chembl: BERAPROST is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: 5080-60-4
SMILES: Oc1c2N(CCCc2ccc1)C
InChIKey: AXONCVPTTFHNOI-UHFFFAOYSA-N
Synonyms: 5080-60-4, 1-Methyl-1,2,3,4-tetrahydroquinolin-8-ol, 1,2,3,4-Tetrahydro-1-methyl-8-quinolinol, KAIRINE, 1-methyl-3,4-dihydro-2H-quinolin-8-ol, L2F6AD5R4V, N-Methyl-8-hydroxytetrahydroquinoline, UNII-L2F6AD5R4V, SCHEMBL11837962, AXONCVPTTFHNOI-UHFFFAOYSA-N, DTXSID401027114, SB11994, DA-19687, 1-Methyl-1,2,3,4-tetrahydro-8-quinolinol, CS-0054069, P11599, N-methyl-8-hydroxy-1,2,3,4-tetrahydroquinoline
Theoretical properties:
molecular_formula: C10H13NO
molecular_weight: 163.22 g/mol
exact_mass: 163.099714038 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The GeForce RTX 50 series of consumer graphics cards is the successor of Nvidia's GeForce 40 series. Announced at CES 2025, it debuted with the release of the RTX 5070, RTX 5080 and RTX 5090 in January 2025. It is based on Nvidia's Blackwell architecture featuring Nvidia RTX's fourth-generation RT cores for hardware-accelerated real-time ray tracing, and fifth-generation deep learning–focused Tensor Cores. The GPUs are manufactured by TSMC on a custom 4N process node.
Compound: ETHYLENE
SMILES: [C]=[C]
InChIKey: LBVWYGNGGJURHQ-UHFFFAOYSA-N
Synonyms: ETHYLENE, Ethene, Acetene, Elayl, Olefiant gas, 74-85-1, Athylen, Etileno, Liquid ethylene, Bicarburretted hydrogen, DTXSID1026378, 91GW059KN7, CHEBI:18153, RefChem:6430, DTXCID605931, 200-815-3, 682-561-7, Caswell No. 436, Ethylene, pure, C2H4, Aethylen, HSDB 168, Aethen, Liquid ethyene, EPA Pesticide Chemical Code 041901, Ethylene (8CI), Ethene (9CI), MFCD00084423, CH2=CH2, H2C=CH2, UN 1038, UN 1962, ETHYLENE (TRANS-1,2-D2), Plastipore, Athylen [German], 1517-53-9, Ethene-1,2-d2,(1E)-(9ci), Ethylene [NF], EINECS 200-815-3, UN1038, UN1962, cis-alkene, UNII-91GW059KN7, Ethylene, compressed, Ethene, 9CI, ETHYLENE-CMPD, ETHYLENE [HSDB], ETHYLENE [IARC], ETHYLENE [II], ETHYLENE [MI], Ethylene, 99.99%, SCHEMBL429, EC 200-815-3, Ethylene, >=99.5%, SCHEMBL1770, SCHEMBL3213, Ethylene, compressed [UN1962] [Flammable gas], SCHEMBL35694, SCHEMBL145429, SCHEMBL623710, CARBONEUM HYDROGENISATUM, CHEMBL117822, Ethylene, purum, >=99.9%, CMC_13849, AKOS015915514, CARBONEUM HYDROGENISATUM [HPUS], Polyethylene, low density, 500 micron, Ethylene, Messer(R) CANGas, 99.98%, Ethylene, puriss., >=99.95% (GC), NS00013981, NS00105747, NS00131932, C06547, C19503, C22504, R-1150, Ethylene, refrigerated liquid (cryogenic liquid), Ethylene, compressed [UN1962]  [Flammable gas], Q151313, Q27286698, Ethylene, refrigerated liquid (cryogenic liquid) [UN1038]  [Flammable gas], 87701-65-3
Theoretical properties:
molecular_formula: C2H4
molecular_weight: 28.05 g/mol
exact_mass: 28.0313001276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 2
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas
color: Colorless gas
odor: Sweet
boiling_point: -154.7 °F at 760 mmHg (USCG, 1999)
melting_point: -272.4 °F (USCG, 1999)
density: 0.569 at -154.84 °F (USCG, 1999) - Less dense than water; will float
solubility: In water, 131 mg/L at 25 °C
flash_point: -213 °F (approx.) (USCG, 1999)
vapor_pressure: Vapor pressure 4,040 kPa (-1.5 °C)
Descriptions:
pubchem: Ethene is a gas molecular entity and an alkene. It has a role as a plant hormone and a refrigerant.
wikipedia: Ethylene (IUPAC name: ethene) is a hydrocarbon which has the formula C2H4 or H2C=CH2. It is a colourless, flammable gas with a faint "sweet and musky" odour when pure. It is the simplest alkene (a hydrocarbon with carbon–carbon double bonds).
Ethylene is widely used in the chemical industry, and its worldwide production (over 225 million tonnes in 2022) exceeds that of any other organic compound. Much of this production goes toward creating polyethylene, which is a widely used plastic containing polymer chains of ethylene units in various chain lengths. Production emits greenhouse gases, including methane from feedstock production and carbon dioxide from any non-sustainable energy used.
Ethylene is also an important natural plant hormone and is used in agriculture to induce ripening of fruits. The hydrate of ethylene is ethanol.
Compound: Dillapiol
SMILES: O1c2c(OC)c(OC)c(CC=C)cc2OC1
InChIKey: LIKYNOPXHGPMIH-UHFFFAOYSA-N
Synonyms: Dillapiol, 4,5-dimethoxy-6-(prop-2-en-1-yl)-2H-1,3-benzodioxole, 1-allyl-2,3-dimethoxy-4,5-(methylenedioxy)benzene, 5-Allyl 6,7-dimethoxy 1,3-benzodioxole, RefChem:558404, 2-methyl-5-(1-methylethenyl)-1,3-benzodioxole, 1,3-Benzodioxole, 4,5-dimethoxy-6-(2-propen-1-yl)-, Dillapiole, Dill apiole, 484-31-1, Dill apiol, Apiole (dill), 4,5-dimethoxy-6-prop-2-enyl-1,3-benzodioxole, 6-Allyl-4,5-dimethoxy-1,3-benzodioxole, 4,5-Dimethoxy-6-(2-propenyl)-1,3-benzodioxole, MFCD00210045, 1,3-Benzodioxole, 4,5-dimethoxy-6-(2-propenyl)-, CHEMBL470874, BENZENE, 1-ALLYL-2,3-DIMETHOXY-4,5-(METHYLENEDIOXY)-, 438CJQ562D, 8025-95-4, 1-Allyl-2,3-dimethoxy-4,5-methylenedioxybenzene, Apiol, liquid, Parsley fruit oleoresin, Resins, oleo-, parsley, 4,5-dimethoxy-6-prop-2-enyl-2H-benzo[d]1,3-dioxolene, BRN 0196037, UNII-438CJQ562D, Parsley oleoresin, Dillapiol (NIST), APIOLE, DILL, APIOLE (DILL) [MI], SCHEMBL310992, Dillapiole, analytical standard, orb2563982, CHEBI:70453, DTXSID80862007, LIKYNOPXHGPMIH-UHFFFAOYSA-N, BDBM50242106, SBB012709, STK689576, AKOS005602275, HY-W320276, ST097613, 6-Allyl-4,5-dimethoxy-1,3-benzodioxole #, 6-allyl-4,5-dimethoxybenzo[d][1,3]dioxole, CS-0360943, NS00123152, F506828, Q419537, 1-Allyl-2,3-dimethoxy-4,5-(methylenedioxy)-Benzene, 4,5-dimethoxy-6-(prop-2-en-1-yl)-1,3-benzodioxole, 4,5-Dimethoxy-6-(2-propenyl)-1,3-benzodioxole, 9CI, 1,3-Benzodioxole, 4,5-dimethoxy-6-(2-propenyl)- (9CI)
Theoretical properties:
molecular_formula: C12H14O4
molecular_weight: 222.24 g/mol
exact_mass: 222.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 36.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 285.00 to 292.00 °C. @ 760.00 mm Hg
melting_point: 29.5 °C
Descriptions:
pubchem: Dillapiole is a natural product found in Anethum graveolens. It has a role as a metabolite.
chebi: A natural product found in <em>Anethum graveolens</em>.
chembl: DILLAPIOLE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dillapiole is an organic chemical compound and essential oil commonly extracted from dill weed, though it can be found in a variety of other plants such as fennel root. This compound is closely related to apiole, having a methoxy group positioned differently on the benzene ring. Dillapiole works synergically with certain insecticides like pyrethrins similarly to piperonyl butoxide, which likely results from inhibition of the MFO enzyme of insects.
No carcinogenicity was detected with parsley apiol or dill apiol in mice.