JAZL/ChemGist-CHON huggingface dataset:
Compound: 638-14-2
SMILES: N1C(NC(C)NC1C)C
InChIKey: MZSSRMMSFLVKPK-UHFFFAOYSA-N
Synonyms: 638-14-2, Hexahydro-2,4,6-trimethyl-1,3,5-triazine, EINECS 211-321-2, RefChem:146039, 211-321-2, 2,4,6-trimethyl-1,3,5-triazinane, 1,3,5-Triazine, hexahydro-2,4,6-trimethyl-, Acetaldehyd-ammoniak, Aldehyde Ammonia Trimer, SCHEMBL427329, DTXSID30980366, MZSSRMMSFLVKPK-UHFFFAOYSA-N, AKOS006222321, AKOS006351739, 2,4,6-trimethyl-[1,3,5]triazinane, cis-2,4,6-Trimethyl-1,3,5-triazinane, 2,4,6-trimethyl-1,3,5-triazaperhydroine, 2,4,6-Trimethyl-hexahydro-1,3,5-triazin, A0201, NS00042532, ST51037461, Q4673248, 2,4,6-Trimethylhexahydro-1,3,5-triazine Trihydrate, 41808-03-1
Theoretical properties:
molecular_formula: C6H15N3
molecular_weight: 129.20 g/mol
exact_mass: 129.126597491 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 36.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: NGC 638 is a barred spiral galaxy located in the constellation of Pisces. Its velocity speed to the cosmic microwave background is 2,864±  21 km/s, which corresponds to a Hubble's law of 42.2 ± 3.0 Mpc (~138 million light-year). NGC 638 was discovered by American astronomer Lewis A. Swift in 1886.
NGC 638 has a broad Hydrogen line. NGC 638 is a galaxy whose nucleus shines in the ultraviolet domain. It is listed in the Markarian catalogue under the code Mrk 1003 (MK 1003).
To date, two non-redshift measurements give a distance of 55.330 0 ± 1.273  Mpc (~180  million light-year), which is outside the Hubble distance values. Note that the NASA/IPAC database calculates the diameter of a galaxy using the average value of independent measurements, when available, and that consequently the diameter of NGC 638 could be about 11.1  kpc (~36,200 light-year) if the Hubble's law were used to calculate it.
SMILES: N(\c1c(cc(C)cc1)C)=C\N(/C=N/c2c(cc(C)cc2)C)C
InChIKey: QXAITBQSYVNQDR-AYRZQKSOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A tertiary amino compound that is 1,3,5-triazapenta-1,4-diene substituted by a methyl group at position 3 and 2,4-dimethylphenyl groups at positions 1 and 5.
Compound: 2,3-dihydroxybutanedioate
SMILES: O=C([O-])C(O)C(O)C(=O)[O-]
InChIKey: FEWJPZIEWOKRBE-UHFFFAOYSA-L
Synonyms: 2,3-dihydroxybutanedioate, CHEBI:30929, RefChem:1059401, Tartarate, 2,3-dihydroxysuccinate, (+) tartarate, tartrate(2-), (+)-2,3-dihydroxybutanedioate, FEWJPZIEWOKRBE-UHFFFAOYSA-L, STL264250, AKOS022140137, Q56702262
Theoretical properties:
molecular_formula: C4H4O6-2
molecular_weight: 148.07 g/mol
exact_mass: 148.00078784 g/mol
formal_charge: -2
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 121 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2,3-dihydroxybutanedioate is a tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a tartrate and a C4-dicarboxylate. It is a conjugate base of a 3-carboxy-2,3-dihydroxypropanoate.
chebi: A tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate.
wikipedia: Diisopropyl tartrate (DIPT) is a diester of tartaric acid. It has a two chiral carbon atoms giving rise to three stereoisomeric variants. It is commonly used in asymmetric synthesis as a catalyst and as chiral building block for pharmaceuticals and agrochemicals.  Its main application is in Sharpless epoxidation, where it serves as a chiral ligand to titanium after reaction with titanium isopropoxide.
Compound: pimelic acid
SMILES: O=C(O)CCCCCC(=O)O
InChIKey: WLJVNTCWHIRURA-UHFFFAOYSA-N
Synonyms: pimelic acid, Heptanedioic acid, 111-16-0, 1,5-Pentanedicarboxylic acid, Pileric acid, Heptandioic acid, BZQ96WX25F, NSC-30112, DTXSID5021598, DTXCID001598, CHEBI:30531, Acid, Pimelic, RefChem:863290, 203-840-8, Heptane-1,7-dioic acid, pimelate, 6-carboxyhexanoate, 1,7-Heptanedioic acid, MFCD00004425, 6-carboxyhexanoic acid, Pimelicacid, PML, EINECS 203-840-8, NSC 30112, UNII-BZQ96WX25F, BRN 1210024, pimerate, Heptandioate, Pilerate, Pentane-1,5-dicarboxylic acid, 1,7-Heptanedioate, Heptane-1,7-dioate, Pimelic acid, 98%, WLN: QV5VQ, bmse000354, PIMELIC ACID [MI], SCHEMBL6044, 4-02-00-02003 (Beilstein Handbook Reference), orb1302559, SCHEMBL4331995, SCHEMBL7056294, SCHEMBL7854129, SCHEMBL8559261, CHEMBL1235351, SCHEMBL14358026, HY-Y1139, NSC30112, Tox21_201171, EBC-47214, LMFA01170051, MSK001186, SBB007898, STL301831, AKOS009031234, CS-W019990, DB01856, FP03721, MSK001186-1000W, NCGC00248944-01, NCGC00258723-01, AS-13133, BP-21136, CAS-111-16-0, Pimelic Acid; Adipic Acid EP Impurity C, SY014051, DB-030257, ADIPIC ACID IMPURITY C [EP IMPURITY], NS00003808, P0435, Pimelic acid Solution in Water, 1000ug/mL, S3145, EN300-21319, Pimelic acid, Vetec(TM) reagent grade, 98%, C02656, D70876, F078984, Q414420, F0001-0234, Z104495338, InChI=1/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11
Theoretical properties:
molecular_formula: C7H12O4
molecular_weight: 160.17 g/mol
exact_mass: 160.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 11
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pimelic acid is an alpha,-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5. It has a role as an Escherichia coli metabolite and a Daphnia magna metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a pimelate and a pimelate(1-).
chebi: An α,ω-dicarboxylic acid that is pentane with two carboxylic acid groups at positions C-1 and C-5.
chembl: PIMELIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pimelic acid is the organic compound with the formula HO2C(CH2)5CO2H. Pimelic acid is one CH2 unit longer than a related dicarboxylic acid, adipic acid, a precursor to many polyesters and polyamides. However compared to adipic acid, pimelic acid is relatively small in importance industrially. Derivatives of pimelic acid are involved in the biosynthesis of the amino acid lysine and the vitamin biotin.
Compound: Octanedioic acid
SMILES: O=C(O)CCCCCCC(=O)O
InChIKey: TYFQFVWCELRYAO-UHFFFAOYSA-N
Synonyms: Octanedioic acid, SUBERIC ACID, 505-48-6, Cork acid, 1,6-Hexanedicarboxylic acid, 1,8-Octanedioic acid, Hexamethylenedicarboxylic acid, 6U7Y4M9C1H, DTXSID8021644, NSC-25952, CHEBI:9300, DTXCID101644, hydron;octanedioate, RefChem:932329, 208-010-9, Octane-1,8-dioic acid, 1,6-Dicarboxyhexane, Octanedioc acid, MFCD00004428, NSC25952, Kork Acid, UNII-6U7Y4M9C1H, Korksaeure, Oktandisaeure, Suberinsaeure, Korksaure, 1,8-Octanedioate, EINECS 208-010-9, NSC 25952, Octane-1,8-dioate, Suberic acid, 98%, Octane-1,8-dioic aid, 1,6-Hexanedicarboxylate, Hexamethylenedicarboxylate, AI3-52672, Suberic acid (Standard), bmse000378, SUBERIC ACID [MI], SCHEMBL3301, Octanedioic acid Suberic acid, BIDD:ER0503, orb1302608, CHEMBL1162491, HY-W015300R, NSC53777, STR03966, Tox21_200531, AC7522, BBL009289, EBC-03310, LMFA01170001, MSK2579-100M, NSC-53777, s6220, SBB060278, STK801855, AKOS000119018, MSK2579-1000M, CS-W016016, FS52487, HY-W015300, Suberic acid, purum, >=98.0% (T), NCGC00164012-01, NCGC00164012-02, NCGC00164012-03, NCGC00258085-01, BP-27862, CAS-505-48-6, SY004501, DB-071218, NS00015186, O0023, ST50307924, EN300-19300, Suberic acid Solution in Methanol, 100ug/mL, C08278, S-9000, Suberic acid Solution in Methanol, 1000ug/mL, AB00376809-03, F079481, Q899074, 932D754A-EE85-46C7-A95B-A93A3DC1EC61, F1905-7049, Z104473456
Theoretical properties:
molecular_formula: C8H14O4
molecular_weight: 174.19 g/mol
exact_mass: 174.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 12
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 345.50 °C. @ 760.00 mm Hg
melting_point: 144 °C
solubility: 11.9 mg/mL
Descriptions:
pubchem: Suberic acid is an alpha,-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane. It has a role as a human metabolite. It is a dicarboxylic fatty acid and an alpha,omega-dicarboxylic acid. It is a conjugate acid of a suberate and a suberate(2-).
chebi: An α,ω-dicarboxylic acid that is the 1,6-dicarboxy derivative of hexane.
chembl: OCTANEDIOATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Suberic acid, also octanedioic acid, is a dicarboxylic acid, with formula C8H14O4. It is a colorless crystalline solid used in drug syntheses and plastics manufacture. Its name is derived from the Latin word suber which means cork.
Compound: ETHYLENE GLYCOL DINITRATE
SMILES: O=[N+](OCCO[N+](=O)[O-])[O-]
InChIKey: UQXKXGWGFRWILX-UHFFFAOYSA-N
Synonyms: ETHYLENE GLYCOL DINITRATE, Ethylene dinitrate, Ethylene nitrate, Dinitroglycol, Nitroglycol, Glycol dinitrate, EGDN, 628-96-6, 1,2-Ethanediol, dinitrate, Dinitroglicol, Ethanediol dinitrate, Glycoldinitraat, Glykoldinitrat, Nitroglykol, Ethylene glycol, dinitrate, Ethylenglykoldinitrat, Glycol (dinitrate de), Dinitrato de etilenglicol, Dinitrate d'ethylene glycol, 9CZ6PE9E3J, DTXSID6027264, 1,2-Ethanediol dinitrate, RefChem:139139, DTXCID507264, 211-063-0, 2-nitrooxyethyl nitrate, 1,2-Ethanediol, 1,2-dinitrate, Nitroglykol [Czech], Dinitroglicol [Italian], Glycoldinitraat [Dutch], Glykoldinitrat [German], Ethylenglykoldinitrat [Czech], HSDB 537, Glycol (dinitrate de) [French], Dinitrato de etilenglicol [Spanish], EINECS 211-063-0, Dinitrate d'ethylene glycol [French], UNII-9CZ6PE9E3J, ethane-1,2-diyl dinitrate, BRN 1709055, Ethylene glycol dinitrate [Forbidden], EC 211-063-0, nitric acid ethanediyl ester, 4-01-00-02413 (Beilstein Handbook Reference), SCHEMBL417312, AKOS006277312, ETHYLENE GLYCOL DINITRATE [MI], ETHYLENE GLYCOL DINITRATE [HSDB], NS00002782, Q572774, Ethyleneglycoldinitrate 100 microg/mL in Acetonitrile
Theoretical properties:
molecular_formula: C2H4N2O6
molecular_weight: 152.06 g/mol
exact_mass: 152.00693585 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless to yellow, oily ... liquid [Note: An explosive ingredient (60-80%) in dynamite along with nitroglycerine (40-20%)].
color: Colorless to yellow, oily ... liquid [Note: An explosive ingredient (60-80%) in dynamite along with nitroglycerine (40-20%)].
odor: Odorless
boiling_point: 387 °F at 760 mmHg (NIOSH, 2024)
melting_point: -8 °F (NIOSH, 2024)
density: 1.49 (NIOSH, 2024) - Denser than water; will sink
solubility: Insoluble (NIOSH, 2024)
flash_point: 419 °F (NIOSH, 2024)
vapor_pressure: 0.05 mmHg (NIOSH, 2024)
Descriptions:
wikipedia: Ethylene glycol dinitrate, abbreviated EGDN and NGC, also known as Nitroglycol, is a colorless, oily, explosive liquid obtained by nitrating ethylene glycol.  It is similar to nitroglycerine in both manufacture and properties, though it is more volatile and less viscous. Unlike nitroglycerine, the chemical has a perfect oxygen balance, meaning that its ideal exothermic decomposition would completely convert it to low energy carbon dioxide, water, and nitrogen gas, with no excess unreacted substances, without needing to react with anything else.
Compound: 2,3-Dimethyl-2,3-dinitrobutane
SMILES: O=[N+]([O-])C(C([N+](=O)[O-])(C)C)(C)C
InChIKey: DWCLXOREGBLXTD-UHFFFAOYSA-N
Synonyms: 2,3-Dimethyl-2,3-dinitrobutane, 3964-18-9, DTXSID4063248, RefChem:81814, DTXCID3039664, 223-569-9, Butane, 2,3-dimethyl-2,3-dinitro-, 2,3-Dimethyl-2,3-dinitro-n-butane, dmdnb, 2,3-dimethyl-2,3-dinitro-butane, MFCD00007392, CCRIS 7440, NSC 1156, EINECS 223-569-9, AI3-61624, SCHEMBL186676, NSC1156, Butane,3-dimethyl-2,3-dinitro-, NSC-1156, SBB008538, AKOS015841133, 2,3-Dimethyl-2,3-dinitrobutane, 98%, LS-13170, DB-049452, D1822, NS00019981, ST51037978, EN300-96236, D89930, Q3267064, InChI=1/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H
Theoretical properties:
molecular_formula: C6H12N2O4
molecular_weight: 176.17 g/mol
exact_mass: 176.07970687 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 91.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: DMDNB, or also DMNB, chemically 2,3-dimethyl-2,3-dinitrobutane, is a volatile organic compound used as a detection taggant for explosives, mostly in the United States where it is virtually the only such taggant in use. Dogs are very sensitive to it and can detect as little as 0.5 parts per billion in the air, as can specialised ion mobility spectrometers. Its presence allows more reliable explosive detection.
Compound: BENZIL
SMILES: O=C(c1ccccc1)C(=O)c2ccccc2
InChIKey: WURBFLDFSFBTLW-UHFFFAOYSA-N
Synonyms: BENZIL, 134-81-6, Dibenzoyl, Diphenylethanedione, 1,2-Diphenylethane-1,2-dione, Diphenylglyoxal, Bibenzoyl, 1,2-Diphenylethanedione, diphenylethane-1,2-dione, Diphenyldiketon, 1,2-ethanedione, 1,2-diphenyl-, Diphenyl-alpha,beta-diketone, Esacure KBO, WY-20910, DTXSID3044380, NSC-4041, NSC-220315, S85X61172J, DTXCID1024380, CHEBI:51507, diphenyl-alpha-beta-ketone, RefChem:5588, 205-157-0, Ethanedione, diphenyl-, Glyoxal, diphenyl-, Wy 20910, MFCD00003080, NSC 220315, Diphenyl-.alpha.,.beta.-diketone, Diphenylethanedione (Benzil), CHEMBL189886, 1,2-diphenyl-ethane-1,2-dione, 1,2-dione, WLN: RVVR, 1,2-Diphenyl-1,2-ethanedione, CCRIS 6179, EINECS 205-157-0, AI3-00898, Phenytoin Sodium EP Impurity B, UNII-S85X61172J, Phenytoin Impurity 8, Benzil M.P. RS, Benzil, 98%, SCHEMBL66, BENZIL [MI], EC 205-157-0, orb1705714, orb3139334, BDBM22722, NSC4041, HMS3755K05, Tox21_302031, EBC-04112, NSC220315, SBB094341, STL283960, AKOS000120196, Benzil(Discontinued,See C4X-18648), FB34685, NCGC00255924-01, Benzil-Melting Point 94.90  degrees C, BS-15243, CAS-134-81-6, PHENYTOIN IMPURITY B [EP IMPURITY], Benzil Zone Refined (number of passes:22), B0050, B0221, Benzil - Melting Point 94.90  masculineC, CS-0012125, NS00004291, ST50188110, EN300-19182, Benzil (96 degrees C) Melting Point Standard, C20226, G81221, 1,2-ETHANEDIONE,1,2-DIPHENYL   BENZIL, AB-131/13435226, F510089, PHENYTOIN SODIUM IMPURITY B [EP IMPURITY], Q818497, F3096-2306, Z104473066, Benzil;Diphenylethanedione;Diphenylglyoxal;1,2-Diphenylethanedione;Dibenzoyl, 103852-36-4, InChI=1/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10
Theoretical properties:
molecular_formula: C14H10O2
molecular_weight: 210.23 g/mol
exact_mass: 210.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Benzil is an alpha-diketone that is ethane-1,2-dione substituted by phenyl groups at positions 1 and 2 respectively. It is an alpha-diketone and an aromatic ketone.
chebi: An α-diketone that is ethane-1,2-dione substituted by phenyl groups at positions 1 and 2 respectively.
chembl: BENZIL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Benzil (i.e. Bz2, systematically known as 1,2-diphenylethane-1,2-dione) is the organic compound with the formula (C6H5CO)2, generally abbreviated (PhCO)2. This yellow solid is one of the most common diketones. Its main use is as a photoinitiator in polymer chemistry.
Compound: SCHEMBL20389
SMILES: O=C(C(N)(C(=O)C)C(N)(C(=O)C)C(=O)C)C
InChIKey: FRPJTGXMTIIFIT-UHFFFAOYSA-N
Synonyms: SCHEMBL20389, SCHEMBL11091316, AKOS015909614
Theoretical properties:
molecular_formula: C10H16N2O4
molecular_weight: 228.24 g/mol
exact_mass: 228.11100700 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 120 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: CINNOLINE
SMILES: n1nccc2c1cccc2
InChIKey: WCZVZNOTHYJIEI-UHFFFAOYSA-N
Synonyms: CINNOLINE, 253-66-7, 1,2-Benzodiazine, benzopyridazine, N5KD6I506O, NSC-58374, CHEBI:36617, DTXSID60179943, RefChem:126283, DTXCID20102434, 205-964-8, Benzo[c]pyridazine, 1,2-Diazanaphthalene, alpha-Phenodiazine, MFCD00006812, .alpha.-Phenodiazine, UNII-N5KD6I506O, EINECS 205-964-8, CINNOLINE [MI], SCHEMBL3211, SCHEMBL8197, SCHEMBL19690, SCHEMBL80487, SCHEMBL80737, SCHEMBL81622, SCHEMBL82645, SCHEMBL449601, SCHEMBL449767, SCHEMBL450208, SCHEMBL450302, SCHEMBL450687, SCHEMBL451100, SCHEMBL451190, SCHEMBL452008, SCHEMBL452094, SCHEMBL452229, SCHEMBL452452, SCHEMBL452564, SCHEMBL453047, SCHEMBL453128, SCHEMBL454592, CHEMBL479792, SCHEMBL29367576, BDBM753523, NSC58374, US12338238, Example 43, NSC 58374, AKOS006228456, AS-40502, FC144347, SY047187, DB-046682, CS-0155964, NS00041493, Q413130, InChI=1/C8H6N2/c1-2-4-8-7(3-1)5-6-9-10-8/h1-6
Theoretical properties:
molecular_formula: C8H6N2
molecular_weight: 130.15 g/mol
exact_mass: 130.053098200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 25.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cinnoline is an azaarene that is the 1,2-diaza analogue of naphthalene. The parent of the class of cinnolines. It is a mancude organic heterobicyclic parent, a member of cinnolines, an azaarene and an ortho-fused heteroarene.
chebi: An azaarene that is the 1,2-diaza analogue of naphthalene. The parent of the class of cinnolines.
chembl: CINNOLINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cinnoline is an aromatic heterocyclic compound with the formula C8H6N2. It is isomeric with other naphthyridines including quinoxaline, phthalazine and quinazoline. Neither the unsubstituted heterocycle nor any derivatives is known to occur naturally.
SMILES: O=C(O)/C=C/C
InChIKey: LDHQCZJRKDOVOX-NSCUHMNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A but-2-enoic acid with a <i>trans</i>- double bond at C-2. It has been isolated from <em>Daucus carota</em>.
chembl: CROTONIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: Oc1c(/N=N/c2ccc(/N=N\c3ccccc3)cc2)c4c(cccc4)cc1
InChIKey: FHNINJWBTRXEBC-HXEHWPEMSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A bis(azo) compound that is 2-naphthol substituted at position 1 by a 4-{[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections.
Compound: CYANAMIDE
SMILES: N#CN
InChIKey: XZMCDFZZKTWFGF-UHFFFAOYSA-N
Synonyms: CYANAMIDE, 420-04-2, Hydrogen cyanamide, Amidocyanogen, Carbamonitrile, Cyanoamine, aminoformonitrile, Cyanogenamide, Alzogur, Cyanogen nitride, N-Cyanoamine, TsAKS, NH2CN, USAF EK-1995, NSC 24133, Carbodiamide, NSC-24133, DTXSID9034490, 21CP7826LC, DTXCID7014490, CHEBI:16698, Aminonitrile, RefChem:580104, Calcium Cyanamide, Citrated, Cyanamide, Citrated Calcium, 206-992-3, Deurbraak, H2NCN, Cyanamide [JAN], Cyanamide aq, CH2N2, H2N-C#N, MFCD00007572, NCGC00164378-01, 2669-76-3, Caswell No. 485A, CAS-420-04-2, HSDB 1550, EINECS 206-992-3, EPA Pesticide Chemical Code 014002, BRN 1732569, cyanamine, UNII-21CP7826LC, Cyanamide, 99%, Cyanamide (JP18), CYANAMIDE [MI], CYANAMIDE [HSDB], WLN: ZCN, bmse000656, EC 206-992-3, CYANAMIDE [WHO-DD], SCHEMBL1972, SCHEMBL62011, 4-03-00-00145 (Beilstein Handbook Reference), CHEMBL56279, SCHEMBL1336076, MSK24026, NSC24133, WAA42037, Tox21_112109, Tox21_300678, BBL027645, NSC267195, STL281853, AKOS009031491, DB02679, EBC-386050, FC02553, NSC-267195, NCGC00164378-02, NCGC00164378-03, NCGC00254586-01, NS00004630, EN300-19848, C01566, D00123, Q414555, F8881-3984, 25300-84-9
Theoretical properties:
molecular_formula: CH2N2
molecular_weight: 42.040 g/mol
exact_mass: 42.021798072 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Orthorhombic, elongated, six-sided tablets from dimethyl phthalate
color: Orthorhombic, elongated, six-sided tablets from dimethyl phthalate
boiling_point: 500 °F at 760 mmHg (Decomposes) (NIOSH, 2024)
melting_point: 113 °F (NIOSH, 2024)
density: 1.28 (NIOSH, 2024) - Denser than water; will sink
solubility: 78 % at 59 °F (NIOSH, 2024)
flash_point: 286 °F (NIOSH, 2024)
vapor_pressure: 3.75X10-3 mm Hg at 20 °C
Descriptions:
pubchem: Cyanamide is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an amino group. It has a role as an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a nitrile and a one-carbon compound. It is a conjugate acid of a cyanamide(2-).
chebi: A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an amino group.
chembl: CYANAMIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyanamide is an organic compound with the formula CN2H2. This white solid is widely used in agriculture and the production of pharmaceuticals and other organic compounds. It is also used as an alcohol-deterrent drug. One isomer of the molecule features a nitrile group attached to an amino group. Derivatives of this compound are also referred to as cyanamides, the most common being calcium cyanamide (CaCN2).
Compound: Furazan
SMILES: o1nccn1
InChIKey: JKFAIQOWCVVSKC-UHFFFAOYSA-N
Synonyms: Furazan, 1,2,5-Oxadiazole, 2,5-Diazafuran, 63LL54U9WN, NSC 111891, NSC-111891, DTXSID50182981, 1,2,5-oxadiazoles, RefChem:71569, CHEBI:46815, DTXCID90105472, JKFAIQOWCVVSKC-UHFFFAOYSA-N, Azoxazole, 288-37-9, 1-Oxa-2,5-diazacyclopentadiene, 1,5-Oxadiazole, SCHEMBL4800, UNII-63LL54U9WN, SCHEMBL15014, SCHEMBL1373649, SCHEMBL6314808, CHEMBL2171711, NSC111891, DS-008206, Q4382648
Theoretical properties:
molecular_formula: C2H2N2O
molecular_weight: 70.05 g/mol
exact_mass: 70.016712692 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 38.9 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: Furazan, or 1,2,5-oxadiazole, is a heterocyclic aromatic organic compound consisting of a five-atom ring containing 1 oxygen and 2 nitrogen atoms.  The furazan ring system is also found in the steroid furazabol. Furazan and its derivatives are obtained from the oxime derivatives of 1,2-diketones.