JAZL/ChemGist-CHON huggingface dataset:
Compound: AMMONIUM PICRATE
SMILES: O=[N+]([O-])c1c([O-])c([N+](=O)[O-])cc(c1)[N+](=O)[O-].[NH4+]
InChIKey: PADMMUFPGNGRGI-UHFFFAOYSA-N
Synonyms: AMMONIUM PICRATE, Picratol, 131-74-8, Ammonium carbazoate, Ammonium picronitrate, Obeline picrate, Explosive D, Picric acid, ammonium salt, DUNNITE, 2,4,6-Trinitrophenol ammonium salt, 4N99515C3Z, Phenol, 2,4,6-trinitro-, ammonium salt, DTXSID50872815, Ammonium picrate, wet, RefChem:112200, Ammonium picrate (yellow), DTXCID90820390, 205-038-3, ammonium 2,4,6-trinitrophenolate, azanium;2,4,6-trinitrophenolate, picric acid ammonium salt, UNII-4N99515C3Z, azanium 2,4,6-trinitrophenolate, HSDB 2070, EINECS 205-038-3, UN0004, UN1310, AMMONIUM PICRICUM, 2,4,6-Trinitrophenol ammonium salt (1:1), RCRA waste no. P009, AMMONIUM PICRATE [MI], AMMONIUM PICRATE [HSDB], AMMONIUM PICRICUM [HPUS], DB-253809, NS00079323, Phenol, 2,4,6-trinitro-, ammonium salt (1:1), Q424516, Ammonium picrate, wetted with not <10% water, by mass, Ammonium picrate, dry or wetted with <10% water, by mass, Ammonium picrate, dry or wetted with <10% water, by mass [UN0004]  [Explosive 1.1D], Ammonium picrate, wetted with not <10% water, by mass [UN1310]  [Flammable solid]
Theoretical properties:
molecular_formula: C6H6N4O7
molecular_weight: 246.13 g/mol
exact_mass: 246.02364854 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 162 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
physical_state: Bright yellow scales or orthorhombic crystals; "red modification" is not a distinct polymorph, but a slightly contaminated form of the yellow salt.
color: Bright yellow scales or orthorhombic crystals; "red modification" is not a distinct polymorph, but a slightly contaminated form of the yellow salt.
melting_point: Decomposes
density: 1.719 at 68 °F (USCG, 1999) - Denser than water; will sink
solubility: Slightly soluble in alcohol
Descriptions:
wikipedia: Dunnite, also known as Explosive D or systematically as ammonium picrate, is an explosive developed in 1906 by US Army Major Beverly W. Dunn, who later served as chief inspector of the Bureau of Transportation Explosives. Ammonium picrate is a salt formed by reacting picric acid and ammonia. It is chemically related to the more stable explosive trinitrotoluene (TNT).
SMILES: O=[N+]([O-])c1oc(/C=N/N2C(=O)OCC2)cc1
InChIKey: PLHJDBGFXBMTGZ-WEVVVXLNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of oxazolidines that is 1,3-oxazolidin-2-one in which the hydrogen attached to the nitrogen is replaced by an <em>N</em>-{[(5-nitro-2-furyl)methylene]amino} group. It has antibacterial and antiprotozoal properties, and is used in the treatment of giardiasis and cholera.
chembl: FURAZOLIDONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: Acenaphthenequinone
SMILES: O=C1C(=O)c2cccc3c2c1ccc3
InChIKey: AFPRJLBZLPBTPZ-UHFFFAOYSA-N
Synonyms: Acenaphthenequinone, 82-86-0, acenaphthylene-1,2-dione, 1,2-ACENAPHTHYLENEDIONE, Acenaphthoquinone, Acenaphthenedione, 1,2-Acenaphthenedione, Acenaphthaquinone, 1,2-Acenaphthenequinone, Acenaphthylenequinone, Acenaphthylene-1,2-quinone, 1,2-Diketoacenaphthene, DTXSID7049429, 3950D6UEIQ, CHEBI:15342, NSC-7656, DTXCID6029389, RefChem:411067, 201-441-3, MFCD00003805, 1,2-dihydroacenaphthylene-1,2-dione, acenaphthene quinone, acenaphthene-1,2-dione, acenaphthenchinon, CCRIS 5318, HSDB 2660, C12H6O2, NSC 7656, EINECS 201-441-3, acenaphthodione, BRN 0879172, UNII-3950D6UEIQ, acenaphtoquinone, acenaphtenquinone, diketoacenaphthene, acenaphthylenedione, 1,2-Acenaphthalenedione, acenaphthene-1,2-quinone, Epitope ID:116186, 4-07-00-02498 (Beilstein Handbook Reference), MLS000705880, SCHEMBL141538, 1,2-dihydroacenaphthylenedione, CHEMBL395653, SCHEMBL29586645, BDBM22853, MSK4374, NSC7656, 1,2-Dione-Based Compound, 10, HMS2583D13, HMS3749K15, Tox21_202947, BBL011021, EBC-04010, SBB058886, STK802161, AKOS000120366, CS-W017119, FA40598, CAS-82-86-0, NCGC00247177-01, NCGC00260493-01, AS-14620, BP-13440, SMR000225434, SY011135, DB-005405, NS00041019, ST50825183, EN300-20210, C02807, F791453, Q2739953, F1908-0136, Z104477294, InChI=1/C12H6O2/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)14/h1-6
Theoretical properties:
molecular_formula: C12H6O2
molecular_weight: 182.17 g/mol
exact_mass: 182.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: YELLOW NEEDLES FROM ACETIC ACID
color: YELLOW NEEDLES FROM ACETIC ACID
melting_point: 261 °C
solubility: INSOL IN WATER; SLIGHTLY SOL IN ACETIC ACID; SLIGHTLY SOL IN ALC, HOT BENZENE; HOT PETROLEUM ETHER
vapor_pressure: 0.0000157 [mmHg]
Descriptions:
pubchem: Acenaphthoquinone is an orthoquinone that is the 1,2-dioxo derivative of acenaphthene. It has a role as an epitope and a chain carrier. It derives from a hydride of an acenaphthene.
chebi: An orthoquinone that is the 1,2-dioxo derivative of acenaphthene.
chembl: ACENAPHTHOQUINONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Acenaphthoquinone is a quinone derived from acenaphthene. It is a water-insoluble yellow solid. It is a precursor to some agrichemicals and dyes.
Compound: 2,4-Dinitrophenylhydrazine
SMILES: O=[N+]([O-])c1c(NN)ccc(c1)[N+](=O)[O-]
InChIKey: HORQAOAYAYGIBM-UHFFFAOYSA-N
Synonyms: 2,4-Dinitrophenylhydrazine, 119-26-6, (2,4-Dinitrophenyl)hydrazine, 2,4-Dnph, Hydrazine, (2,4-dinitrophenyl)-, 1-Hydrazino-2,4-dinitrobenzene, 1N39KD7QPJ, NSC-5709, DTXSID2059485, CHEBI:66932, RefChem:443841, DTXCID5033462, 204-309-3, DNPH, Brady's reagent, 2,4-Dinitrofenylhydrazin, NSC 5709, 2,4-DNP hydrazine, CCRIS 3140, 2,4-Dinitrofenylhydrazin [Czech], 24-Dinitrophenylhydrazine, EINECS 204-309-3, UNII-1N39KD7QPJ, 2,4-dinitrophenyl hydrazine, BRN 0615586, Dnp-hydrazine, AI3-08919, 1-(2,4-Dinitrophenyl)hydrazine, WLN: ZMR BNW DNW, 2,4-dinitrophebylhydrazine, 2,4-dinitro phenylhydrazine, Hydrazine,4-dinitrophenyl)-, SCHEMBL16140, 4-15-00-00380 (Beilstein Handbook Reference), (2,4-dinitrophenyl)-hydrazine, CHEMBL352799, 1-hydrazine-2,4-dinitrobenzene, SCHEMBL29352891, (2,4-Dinitro-phenyl)-hydrazine, NSC5709, STR01253, BBL000665, MFCD00007578, STK365303, AKOS000119104, DINITROPHENYL)HYDRAZINE, (2,4-, NCGC00342004-01, 2,4-Dinitrophenylhydrazine, LR, >=98%, (2,4-DINITROPHENYL)HYDRAZINE [MI], DB-041456, 2,4-Dinitrophenylhydrazine, p.a., 99.0%, D0845, D2968, NS00001171, EN300-18215, 2,4-Dinitrophenylhydrazine, JIS special grade, 2,4-Dinitrophenylhydrazine, reagent grade, 97%, AB00514107-03, Q209227, F0722-8833, (2,4-Dinitrophenyl)hydrazine (contains 30 - 40% water), 2,4-Dinitrophenylhydrazine, puriss. p.a., moistened with water, >=99.0% (HPLC), InChI=1/C6H6N4O4/c7-8-5-2-1-4(9(11)12)3-6(5)10(13)14/h1-3,8H,7H, 2,4-Dinitrophenylhydrazine, for HPLC derivatization, moistened with 35% water, >=99.0% (HPLC)
Theoretical properties:
molecular_formula: C6H6N4O4
molecular_weight: 198.14 g/mol
exact_mass: 198.03890469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 130 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.0000125 [mmHg]
Descriptions:
pubchem: 2,4-dinitrophenylhydrazine is a C-nitro compound that is phenylhydrazine substituted at the 2- and 4-positions by nitro groups. It has a role as a reagent. It is a member of phenylhydrazines and a C-nitro compound.
chebi: A  <em>C</em>-nitro compound that is phenylhydrazine substituted at the 2- and 4-positions by nitro groups.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,4-Dinitrophenylhydrazine (2,4-DNPH or DNPH) is the organic compound C6H3(NO2)2NHNH2. DNPH is a red to orange solid. It is a substituted hydrazine. The solid is relatively sensitive to shock and friction. For this reason DNPH is usually handled as a wet powder. DNPH is a precursor to the drug Sivifene.
Compound: 4-Methylbenzoic acid
SMILES: O=C(O)c1ccc(C)cc1
InChIKey: LPNBBFKOUUSUDB-UHFFFAOYSA-N
Synonyms: 4-Methylbenzoic acid, P-TOLUIC ACID, 99-94-5, 4-Toluic acid, p-Methylbenzoic acid, Crithminic acid, Benzoic acid, 4-methyl-, p-Toluylic acid, p-Carboxytoluene, Toluenecarboxylic acid, A26GBX5SSV, DTXSID6021618, NSC-2215, DTXCID801618, CHEBI:36635, RefChem:858222, 202-803-3, para-Toluic acid, 4-Methyl-Benzoic Acid, MFCD00002565, Toluate, NSC 2215, 4-Methyl benzoic acid, p-toluicacid, 4MA, 4-MethylbenzoicAcid, EINECS 202-803-3, UNII-A26GBX5SSV, BRN 0507600, Crithmic acid, rho-toluic acid, AI3-15627, para toluic acid, 4-methylbenzic acid, p-methyl benzoic acid, p-Tolylcarboxylic acid, p-Toluic acid, 98%, Benzoic acid,4-methyl-, TOLUIC ACID, P-, bmse000414, WLN: QVR D1, NCIOpen2_001271, SAMPL4, O2, P-TOLUIC ACID [MI], SCHEMBL93638, SCHEMBL94869, 4-methylbenzenecarboxylic acid, CHEMBL21708, SCHEMBL409672, orb1311048, SCHEMBL1869090, SCHEMBL4305389, SCHEMBL16267153, NSC2215, 2420-97-5 (cadmium salt), BDBM197303, p-Toluic acid, analytical standard, Fr14438, CS-D0602, Tox21_201091, MSK002086, SBB040516, STK498227, AKOS000119644, AC-3061, BS-3777, FT38107, CAS-99-94-5, NCGC00091128-01, NCGC00091128-02, NCGC00258643-01, HY-76547, SY003713, NS00005898, ST50213865, EN300-18325, C01454, D70680, p-Toluic acid(Discontinued,See C4X-106863), p-Toluic acid, Vetec(TM) reagent grade, 98%, AB-131/40170882, F094627, Supported benzoic acid  (100-200/2.5-3.0), 4-Methylbenzoic acid(Flakes or Chunks or Granular), Q1607905, Z57902424, F1679-0157, 4-Methylbenzoic acid; p-Toluylic acid; Crithminic acid; Toluenecarboxylic acid, InChI=1/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10
Theoretical properties:
molecular_formula: C8H8O2
molecular_weight: 136.15 g/mol
exact_mass: 136.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 525 to 527 °F at 760 mmHg (NTP, 1992)
melting_point: 356 to 360 °F (NTP, 1992)
solubility: less than 1 mg/mL at 66 °F (NTP, 1992)
vapor_pressure: 0.0061 [mmHg]
Descriptions:
pubchem: P-toluic acid is a methylbenzoic acid in which the methyl substituent is located at position 4. It is a conjugate acid of a p-toluate.
chebi: A methylbenzoic acid in which the methyl substituent is located at position 4.
chembl: 4-METHYLBENZOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: p-Toluic acid (4-methylbenzoic acid) is a substituted benzoic acid with the formula CH3C6H4CO2H.   It is a white solid that is poorly soluble in water but soluble in acetone. A laboratory route to p-toluic acid involves oxidation of p-cymene with nitric acid.
Compound: DL-Homoserine
SMILES: O=C(O)C(N)CCO
InChIKey: UKAUYVFTDYCKQA-UHFFFAOYSA-N
Synonyms: DL-Homoserine, 1927-25-9, H-DL-HoSer-OH, 2-amino-4-hydroxy-butanoic acid, D,L-Homoserine, 498-19-1, DL-2-Amino-4-hydroxybutyric Acid, Homoserine, (+/-)-, MFCD00002618, JN0F9A0SSO, Butyric acid, 2-amino-4-hydroxy-, DL-, NSC-37755, 119736-88-8, homoserin, Homoserine #, NSC-206298, L-Homoserine,labeledwith carbon-14(9ci), EINECS 217-661-8, (+/-)-Homoserine, HOMOSERINE, DL, DL-Homoserine, 99%, UNII-JN0F9A0SSO, SCHEMBL29648, orb2940279, SCHEMBL10424368, DTXSID80862365, ALBB-035712, HSE, NSC37755, FD1124, NSC 37755, NSC206251, NSC206298, SBB065734, (RS)-2-amino-4-hydroxybutanoic acid, AKOS008105073, AC-5670, CS-W013586, DS-1788, EBC-253228, HY-W012870, PB48171, (R)-(+)-2-Amino-4-hydroxybutyric acid, BP-30137, SY005812, DB-031326, A0319, NS00015554, EN300-53027, F047059, Q27113920, F2127-0018, Z234896487, A6F72B1B-294B-4295-BF49-79F879F4FF2B, DL-HOMOSERINE DL-.ALPHA.-AMINO-.GAMMA.-HYDROXYBUTYRIC ACID
Theoretical properties:
molecular_formula: C4H9NO3
molecular_weight: 119.12 g/mol
exact_mass: 119.058243149 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 83.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Homoserine is an alpha-amino acid that is glycine substituted at the alpha-position by a 2-hydroxyethyl group. It has a role as a metabolite. It is a conjugate acid of a homoserinate.
chebi: An α-amino acid that is glycine substituted at the α-position by a 2-hydroxyethyl group.
wikipedia: N-Acyl homoserine lactones (Abbreviated as AHLs or N-AHLs) are a class of signaling molecules involved in bacterial quorum sensing, a means of communication between bacteria enabling   behaviors based on population density.
The first AHL (N-3-(oxo-hexanoyl)-homoserine lactone) was found as the natural inducer of bioluminescence in the bacterium Vibrio fischeri. Quorum sensing by the means of AHLs contributes to regulate the transcription of specific genes and therefore expression of specific phenotypes, including growth, virulence, biofilm formation, bioluminescence, production of exopolysaccharide (EPS). Over 50 gram-negative bacteria species (including several pathogenic species) use AHLs as autoinducers and the means of their communication in quorum sensing. In one study, AHL was shown to interact with eukaryotic cells, and mitigate an immune response and facilitates infection. AHLs are one of the major groups of the autoinducer (AI) molecules which are found primarily in gram-negative proteobacteria but also in some Bacteroidetes, Cyanobacteria, and archaea. The other two major groups are oligopeptides AIs in gram-positive bacteria; and autoinducer-2 (AI-2), as a universal signal for interspecies communications.
Compound: TRIPHENYLENE
SMILES: c12c(c3c(cccc3)c4c1cccc4)cccc2
InChIKey: SLGBZMMZGDRARJ-UHFFFAOYSA-N
Synonyms: TRIPHENYLENE, 217-59-4, 9,10-Benzophenanthrene, Isochrysene, 9,10-Benzphenanthrene, Benzo(l)phenanthrene, Benzo[l]phenanthrene, 1,2,3,4-Dibenznaphthalene, DTXSID9059757, NSC-57455, 18WX3373I0, CHEBI:33080, RefChem:191904, DTXCID7036537, 205-922-9, MFCD00001108, 1,2:3,4-Dibenznaphthalene, 53814-75-8, triphenylene (purity), triphenylen, CCRIS 1301, EINECS 205-922-9, NSC 57455, Triphenylene, 97%, Triphenylene, 98%, Triphenylene 10 microg/mL in Cyclohexane, Triphenylene 10 microg/mL in Acetonitrile, TRIPHENYLENE [MI], 1,3,4-Dibenznaphthalene, TRIPHENYLENE [IARC], SCHEMBL24104, SCHEMBL25597, SCHEMBL535021, SCHEMBL753619, orb2942855, SCHEMBL1666728, SCHEMBL2277041, SCHEMBL2284594, SCHEMBL2407351, SCHEMBL2407951, SCHEMBL2408225, SCHEMBL2408375, SCHEMBL2409495, SCHEMBL2409866, SCHEMBL2411457, SCHEMBL2411859, SCHEMBL2413265, SCHEMBL7531271, SCHEMBL7685672, CHEMBL1797416, SCHEMBL20300628, SCHEMBL29363356, SCHEMBL29698924, UNII-18WX3373I0, Triphenylene, analytical standard, MSK4358, ALBB-035099, NSC57455, BBL100122, STK368374, AKOS004908298, Triphenylene (purified by sublimation), CS-W018431, FT33664, SB66862, AS-19089, SY019503, NS00026961, ST45021942, T3267, C19541, F364212, Triphenylene, BCR(R) certified Reference Material, Q2975866, InChI=1/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12
Theoretical properties:
molecular_formula: C18H12
molecular_weight: 228.3 g/mol
exact_mass: 228.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 18
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Triphenylene is an ortho-fused polycyclic arene consisting of four fused benzene rings.
chebi: An <em>ortho</em>-fused polycyclic arene consisting of four fused benzene rings.
chembl: TRIPHENYLENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Triphenylene is an organic compound with the formula (C6H4)3. It is a flat polycyclic aromatic hydrocarbon (PAH) that has a highly symmetric and planar structure consists of four fused benzene rings. Triphenylene has delocalized 18-π-electron systems based on a planar structure, corresponding to the symmetry group D3h. It is more resonance stable than its isomers chrysene, benz[a]anthracene, benzo[c]phenanthrene, and tetracene, hence resists hydrogenation. It is a light yellow powder, insoluble in water. 
Triphenylene serves as a fundamental building block in discotic liquid crystals, where its planar, disc-like structure facilitates the formation of columnar mesophases, enabling applications in organic electronics. It's also being used as the base of covalent and metal organic frameworks.
Compound: DTXSID80861237
SMILES: O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(O)CCCCC(O)CC(O)C(N)C)C)C(CCCC)C)CC(=O)O
InChIKey: UVBUBMSSQKOIBE-UHFFFAOYSA-N
Synonyms: DTXSID80861237, 2,2'-((19-Amino-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl)bis(oxy(2-oxoethane-2,1-diyl)))dibutanedioic acid, 2,2'-{(19-Amino-11,16,18-trihydroxy-5,9-dimethylicosane-6,7-diyl)bis[oxy(2-oxoethane-2,1-diyl)]}dibutanedioic acid, RefChem:1058840, DTXCID20209053, Fumonisin  B1-13C34  solution, 1217458-62-2, Macrofusin, MLS000517270, SCHEMBL182918, CHEMBL1588379, CHEBI:185259, UVBUBMSSQKOIBE-UHFFFAOYSA-N, HMS2268H15, MSK7224C34, MSK7224C34-25M, SMP1_000324, Fungal metabolite from Fusarium monliforme, NCI60_009465, SMR000127506, NS00000145, SR-01000721952, SR-01000721952-2, Fumonisin B1-13C34 Solution in Acetonitrile, 25ug/mL, 1,2,3-Propanetricarboxylic acid, 1,-1'-[1-(12-amino-4,9,11-trihydroxy-2-methyltridecyl)-2-(1-methylpentyl)-1,2-ethanediyl] ester, 2-(2-((13-Amino-1-(1-((3,4-dicarboxybutanoyl)oxy)-2-methylhexyl)-5,10,12-trihydroxy-3-methyltetradecyl)oxy)-2-oxoethyl)succinic acid, 2-[2-[13-amino-1-[1-(3-carboxy-5-hydroxy-5-oxo-pentanoyl)oxy-2-methyl-hexyl]-5,10,12-trihydroxy-3-methyl-tetradecoxy]-2-oxo-ethyl]butanedioic acid
Theoretical properties:
molecular_formula: C34H59NO15
molecular_weight: 721.8 g/mol
exact_mass: 721.38847018 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 31
heavy_atom_count: 50
topological_polar_surface_area: 289 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fumonisin B1 can cause cancer according to The World Health Organization's International Agency for Research on Cancer (IARC) and The National Toxicology Program.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 5-Nitro-2-propoxyaniline
SMILES: O=[N+]([O-])c1cc(N)c(OCCC)cc1
InChIKey: RXQCEGOUSFBKPI-UHFFFAOYSA-N
Synonyms: 5-Nitro-2-propoxyaniline, 553-79-7, Ultrasuss, 5-Nitro-2-propoxybenzenamine, 1-Propoxy-2-amino-4-nitrobenzene, ANILINE, 5-NITRO-2-PROPOXY-, HDS42MR6BM, 1-n-Propoxy-2-amino-4-nitrobenzene, NSC-108776, DTXSID50203827, RefChem:103261, DTXCID80126318, 209-049-4, Ultrasuess, Ultrasweet, Aros X, P 4000 (Sweetener), Sweetening agent P 4000, 2-Amino-4-nitro-1-propoxybenzene, Benzenamine, 5-nitro-2-propoxy-, 5-Nitro-2-n-propoxyaniline, 1-Propoxy-2-amino-4-nitrobenzol, Aros-X, P 4000, P-4000, NSC 108776, Sweetening Agent P-4000, 1-Oxy-2-amino-4-nitrobenzol propyl aether, EINECS 209-049-4, UNII-HDS42MR6BM, BRN 2098543, 1-Propoxy-2-amino-4-nitrobenzol [German], 1-Oxy-2-amino-4-nitrobenzol propyl aether [German], 5-Nitro-2-propoxy-Aniline, 5-Nitro-2-propoxyphenylamine, SCHEMBL397794, 5-Nitro-2-propoxy-Benzenamine, 5-Nitro-2-propoxy-phenylamine, CHEMBL322314, SCHEMBL29469600, CHEBI:193992, 2-Amino-4-nitro-1-n-propoxybenzene, MFCD00057606, NSC108776, 5-NITRO-2-PROPOXYANILINE [MI], Benzenamine, 5-nitro-2-propoxy- (9CI), NS00022366, P4000, H61484, AE-562/12222109, Q754374
Theoretical properties:
molecular_formula: C9H12N2O3
molecular_weight: 196.20 g/mol
exact_mass: 196.08479225 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 81.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 49 °C
solubility: 0.136 mg/mL at 20 °C
Descriptions:
pubchem: 5-Nitro-2-propoxyaniline is an aromatic ether and a C-nitro compound.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5-Nitro-2-propoxyaniline, also known as P-4000 and Ultrasüss, is about 4,000 times the intensity of sucrose (hence its alternate name, P-4000).  It is an orange solid that is only slightly soluble in water.  It is stable in boiling water and dilute acids. 5-Nitro-2-propoxyaniline was once used as an artificial sweetener but has been banned in the United States because of its possible toxicity.
In the US, food containing any added or detectable level of 5-nitro-2-propoxyaniline is deemed to be adulterated in violation of the act based upon an order published in the Federal Register of January 19, 1950 (15 FR 321).
Compound: cis-2-Butene
SMILES: C(=C\C)\C
InChIKey: IAQRGUVFOMOMEM-ARJAWSKDSA-N
Synonyms: cis-2-Butene, 590-18-1, (Z)-But-2-ene, cis-Butene, cis-But-2-ene, beta-cis-Butylene, (2Z)-but-2-ene, cis-1,2-Dimethylethylene, High-boiling butene-2, 2-BUTENE, (Z)-, z-but-2-ene, L35ORC9C05, DTXSID0027224, CHEBI:48366, RefChem:577312, DTXCID307224, 209-673-7, (Z)-2-Butene, (2Z)-2-Butene, cis-Butylene, 2-Butene, (2Z)-, cis-But-2-en, 2-Butene, cis-, MFCD00009294, (Z)-2-C4H8, 2-Butene-cis, 2-BUTENE, UNII-L35ORC9C05, cis-2-butylene, HSDB 5704, EINECS 209-673-7, Butene-2, cis-, Z-.BETA.-BUTYLENE, SCHEMBL53946, SCHEMBL61116, 2-BUTENE (Z)-FORM, cis-2-Butene, >=99%, .BETA.-BUTYLENE, Z-, CIS-2-BUTENE [HSDB], SCHEMBL2933701, SCHEMBL8729849, 107-01-7, 2-BUTENE (Z)-FORM [MI], DB-369927, B0690, Q11855353
Theoretical properties:
molecular_formula: C4H8
molecular_weight: 56.11 g/mol
exact_mass: 56.062600255 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 4
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas
color: Colorless gas
odor: Slightly aromatic odor
boiling_point: 3.73 °C at 760 mm Hg /cis-2-Butene/
melting_point: -139.3 °C /cis-2-Butene/
density: 0.616 g/cu cm at 25 °C
solubility: Very soluble in ethanol and ether. Soluble in benzene. /cis- and trans-2-Butene/
flash_point: -11.99 °C (10.42 °F) - closed cup
vapor_pressure: 1600 mm Hg at 25 °C /cis-2-Butene/
Descriptions:
pubchem: Cis-but-2-ene is a but-2-ene.
wikipedia: 2-Butene is an acyclic alkene with four carbon atoms. It is the simplest alkene exhibiting cis/trans-isomerism (also known as (E/Z)-isomerism); that is, it exists as two geometric isomers cis-2-butene ((Z)-but-2-ene) and trans-2-butene ((E)-but-2-ene).
It is a petrochemical, produced by the catalytic cracking of crude oil or the dimerization of ethylene. Its main uses are in the production of high-octane gasoline (petrol) on alkylation units and butadiene, although some 2-butene is also used to produce the solvent butanone via hydration reaction to 2-butanol followed by oxidation.
The two isomers are extremely difficult to separate by distillation because of the proximity of their boiling points (~4 °C for cis and ~1 °C for trans). However, separation is unnecessary in most industrial settings, as both isomers behave similarly in most of the desired reactions. A typical industrial 2-butene mixture is 70% (Z)-but-2-ene (cis-isomer) and 30% (E)-but-2-ene (trans-isomer). Butane and 1-butene are common impurities, present at 1% or more in industrial mixtures, which also contain smaller amounts of isobutene, butadiene and butyne.
SMILES: O=C(OC)/C(=C/OC)/[C@@H]1[C@@H](CN2CCc3c([C@@H]2C1)[nH]c4cccc(c34)OC)CC
InChIKey: LELBFTMXCIIKKX-QVRQZEMUSA-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.