JAZL/ChemGist-CHON huggingface dataset:
Compound: ISONICOTINIC ACID
SMILES: O=C(O)c1ccncc1
InChIKey: TWBYWOBDOCUKOW-UHFFFAOYSA-N
Synonyms: ISONICOTINIC ACID, 55-22-1, 4-Pyridinecarboxylic acid, Pyridine-4-carboxylic acid, 4-Carboxypyridine, gamma-Picolinic acid, p-Pyridinecarboxylic acid, gamma-Pyridinecarboxylic acid, NSC-1483, Y8SYN761TQ, DTXSID8020757, DTXCID80757, CHEBI:6032, Acid, Isonicotinic, RefChem:791922, 200-228-2, 4-Picolinic acid, .gamma.-Picolinic acid, Acide iso-nicotinique, 1,4-Dihydroisonicotinic acid, MFCD00006429, Acide iso-nicotinique [French], AI3-19239, Nicotinic Acid EP Impurity E, .gamma.-pyridinecarboxylic acid, NSC 1483, pyridine, 4-carboxy-, Pyridine-4-carboxylic Acid (Isonicotinic Acid), 163751-04-0, isonicotinicacid, EINECS 200-228-2, UNII-Y8SYN761TQ, isonicotonic acid, MN1, Pyridine-4-carboxylic Acid; Nicotinic Acid Imp. E (EP); Isonicotinic Acid; Isoniazid Impurity A; Nicotinic Acid Impurity E, S3V, .alpha.-Picolinic acid, Isonicotinic acid, 99%, 4-pyridine-carboxylic acid, Biomol-NT_000289, bmse000133, SCHEMBL1108, CHEMBL1203, Pyridinecarboxylic acid-(4), Oprea1_749724, SCHEMBL308676, ISONICOTINIC ACID [MI], 4-Pyridinecarboxylic acid; Pyridine-4-carboxylic acid, BPBio1_001365, orb1311054, SCHEMBL1319330, SCHEMBL6332776, NSC1483, HMS5085A04, Fr13756, ISONICOTINIC ACID [WHO-DD], HY-I0736, STR00113, Tox21_200502, AC8088, EBC-44209, s6014, SBB004278, STL168892, AKOS000118918, AB00757, BS-3754, CS-W020040, FI37886, CAS-55-22-1, NCGC00163295-01, NCGC00163295-02, NCGC00258056-01, SY002246, ISONIAZID IMPURITY A [EP IMPURITY], DB-013378, Isonicotinic acid, purum, >=99.0% (T), I0207, NS00022363, ST51038601, EN300-19169, C07446, Isonicotinic acid, SAJ special grade, >=99.0%, AC-907/25014347, F045226, Isoniazid Impurity 2Nicotinic Acid EP Impurity E, Q410465, F2191-0075, InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9, Isonicotinic acid; Isoniazid, 4-pyridinecarboxylic acid, p-pyridinecarboxylic acid, 4-Picolinic acid
Theoretical properties:
molecular_formula: C6H5NO2
molecular_weight: 123.11 g/mol
exact_mass: 123.032028402 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 50.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00789 [mmHg]
Descriptions:
pubchem: Isonicotinic acid is a pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of an isonicotinate.
chebi: A pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring.
chembl: ISONICOTINIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Isonicotinic acid or pyridine-4-carboxylic acid is an organic compound with the formula C5H4N(CO2H). It is a derivative of pyridine with a carboxylic acid substituent at the 4-position. It is an isomer of picolinic acid and nicotinic acid, which have the carboxyl group at the 2- and 3-position respectively compared to the 4-position for isonicotinic acid.
Compound: RefChem:675686
SMILES: O=C(N[C@@H]1[C@H](OC(CO)[C@@H]([C@H]1O)O)O)C
InChIKey: OVRNDRQMDRJTHS-DJLPIQJZSA-N
Synonyms: RefChem:675686, GlyTouCan:G09854TX, G09854TX, SCHEMBL44395
Theoretical properties:
molecular_formula: C8H15NO6
molecular_weight: 221.21 g/mol
exact_mass: 221.08993720 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 119 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An aminoglycan consisting of β-(1→4)-linked <em>N</em>-acetyl-<small>D</small>-glucosamine residues.
Compound: D-Galactosamine
SMILES: O1C(O)[C@H](N)[C@@H](O)[C@H]([C@H]1CO)O
InChIKey: MSWZFWKMSRAUBD-GASJEMHNSA-N
Synonyms: D-Galactosamine, GALACTOSAMINE, 2-Amino-2-deoxy-D-galactopyranose, D-Chondrosamine, Chondrosamine, D-GalN, D-2-Amino-2-deoxygalactose, galn, 2-Amino-2-deoxy-D-galactose, (3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol, DTXSID7043871, 2-Deoxy-2-Amino-D-Galactopyranose, 2-amino-2-deoxy-galactose, 2-Deoxy-2-Amino-Galactose, 2-deoxy-2-amino-d-galactose, CHEBI:28328, 2-Amino-2-Deoxy-Galactopyranose, 2-Deoxy-2-Amino-Galactopyranose, 2-amino-2-deoxy-galactopyranoside, 2-Deoxy-2-Amino-Galactopyranoside, 2-amino-2-deoxy-d-galactopyranoside, 2-Deoxy-2-Amino-D-Galactopyranoside, SNFG:GalN, GalN (SNFG), RefChem:53248, GlyTouCan:G16633GB, DTXCID5023871, CHEBI:24156, G16633GB, 4Y6R29688W, 7535-00-4, D-Galactose, 2-amino-2-deoxy-, 90-76-6, (3R,4R,5R,6R)-3-Amino-6-(hydroxymethyl)tetrahydro-2H-pyran-2,4,5-triol, MSWZFWKMSRAUBD-GASJEMHNSA-N, GalNH2, D-Galactopyranose, 2-amino-2-deoxy-, Galactopyranose, 2-amino-2-deoxy-, D-, Epitope ID:137473, SCHEMBL28731, SCHEMBL3710610, CHEMBL3304228, SCHEMBL20586775, CHEBI:60312, DB-230173, C02262, Q375145
Theoretical properties:
molecular_formula: C6H13NO5
molecular_weight: 179.17 g/mol
exact_mass: 179.07937252 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 116 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-amino-2-deoxy-D-galactopyranose is the pyranose form of D-galactosamine. It has a role as a toxin. It is a D-galactosamine and a primary amino compound. It is functionally related to a D-galactopyranose. It is a conjugate base of a 2-ammonio-2-deoxy-D-galactopyranose.
chebi: The pyranose form of <small>D</small>-galactosamine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Galactosamine is a hexosamine derived from galactose with the molecular formula C6H13NO5.  This amino sugar is a constituent of some glycoprotein hormones such as follicle-stimulating hormone (FSH) and luteinizing hormone (LH).
Precursors such as uridine diphosphate (UDP), UDP-N-acetyl-D-glucosamine, or glucosamine are used to synthesize galactosamine in the human body. A derivative of this compound is N-acetyl-D-galactosamine.
Galactosamine is a hepatotoxic, or liver-damaging, agent that is sometimes used in animal models of liver failure.
SMILES: O=C/C=C/C
InChIKey: MLUCVPSAIODCQM-NSCUHMNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An enal consisting of propene having a formyl group at the 1-position.
chembl: CROTONALDEHYDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: METHACROLEIN
SMILES: O=CC(=C)C
InChIKey: STNJBCKSHOAVAJ-UHFFFAOYSA-N
Synonyms: METHACROLEIN, Methacrylaldehyde, 78-85-3, 2-Methyl-2-propenal, 2-Methylacrolein, 2-Methylprop-2-enal, Isobutenal, 2-Propenal, 2-methyl-, 2-Methylpropenal, 2-Methylenepropanal, Methylacrylaldehyde, Acrolein, 2-methyl-, Methacrylic aldehyde, alpha-Methylacrolein, Methakrylaldehyd, DTXSID0052540, 9HRB24892H, NSC-8260, 2-FORMYL-1-PROPENE, methylacrolein, alpha-Methacrolein, alpha-methylacrylaldehyde, RefChem:156836, DTXCID7031113, 201-150-1, .alpha.-Methacrolein, .alpha.-Methylacrolein, NSC 8260, MFCD00006974, Methacrolein (stabilized with HQ), HSDB 182, Methakrylaldehyd [Czech], 2-Methylpropenal [Czech], 2-methyl-propenal, 2-Methylacrylaldehyde, CCRIS 1153, Methacrolein (Stabilized with 1% Hydroquinone), EINECS 201-150-1, UN2396, BRN 1209258, methacroleine, Methacraldehyde, methyl propenal, UNII-9HRB24892H, AI3-37779, Methacrolein, 95%, METHACRYALDEHYDE, 2-Methylacrylaldehyde #, 2-METHYL PROPENAL, METHACROLEIN [HSDB], Methacrylaldehyde, inhibited, CH2=C(CH3)CHO, SCHEMBL26417, SCHEMBL32678, WLN: VHY1&U1, 4-01-00-03455 (Beilstein Handbook Reference), UN 2396 (Salt/Mix), SCHEMBL3720997, SCHEMBL8182150, CHEMBL4063095, CHEBI:88384, NSC8260, .ALPHA.-METHYLACRYLALDEHYDE, Methacrolein (stabilised with HQ), MSK9015-100A, AKOS000119839, FM25133, M0078, NS00022801, EN300-19749, H10713, Methacrolein Solution in Acetonitrile, 100ug/mL, F533380, Q420234, InChI=1/C4H6O/c1-4(2)3-5/h3H,1H2,2H, Methacrolein (Stabilized with 1per cent Hydroquinone), F2191-0163, Methacrylaldehyde, inhibited [UN2396]  [Flammable liquid]
Theoretical properties:
molecular_formula: C4H6O
molecular_weight: 70.09 g/mol
exact_mass: 70.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 5
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
boiling_point: 68.4 °C
melting_point: -81 °C
density: 0.849 @ 25 °C/4 °C
solubility: MISCIBLE WITH WATER, ETHANOL, ETHER
flash_point: 35 °F (NFPA, 2010)
vapor_pressure: 155.0 [mmHg]
Descriptions:
pubchem: Methacrolein is an enal.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methyl methacrylate (MMA) is an organic compound with the formula CH2=C(CH3)COOCH3. This colorless liquid, the methyl ester of methacrylic acid (MAA), is a monomer produced on a large scale for the production of poly(methyl methacrylate) (PMMA).
Compound: Diphenylmethane
SMILES: c1(ccccc1)Cc2ccccc2
InChIKey: CZZYITDELCSZES-UHFFFAOYSA-N
Synonyms: Diphenylmethane, 101-81-5, Benzylbenzene, Ditan, Benzene, 1,1'-methylenebis-, Ditane, Diphenyl methane, Methane, diphenyl-, 1,1'-Dimethylenebis(benzene), Benzene, (phenylmethyl)-, 1,1'-METHYLENEBISBENZENE, AI3-28021-X, K3E387I0BC, DTXSID1041891, AI3-00748, NSC-4708, DTXCID9021891, CHEBI:38884, RefChem:5770, 2,4-dibromo-6-((2,3-dibromo-4,5-dihydroxyphenyl)methyl)benzene-1,3,5-triol, 202-978-6, Benzene, benzyl-, 1,1'-methylenedibenzene, Benzylphenyl, (phenylmethyl)benzene, MFCD00004781, Diphenylmethan, NSC 4708, alpha-phenyltoluene, Toluene, .alpha.-phenyl-, CHEMBL1796022, Methylenedibenzene, Toluene, alpha-phenyl-, Benzyl benzene, HSDB 5141, EINECS 202-978-6, UNII-K3E387I0BC, benzyl-benzene, Diphenylmethane, 99%, Methadone Impurity 27, Benzene,1'-methylenebis-, Diphenylmethane, >=99%, 1,1'-methanediyldibenzene, SCHEMBL1302, SCHEMBL1303, WLN: R1R, DIPHENYLMETHANE [MI], SCHEMBL15031, SCHEMBL40533, SCHEMBL79754, SCHEMBL79755, BIDD:ER0257, SCHEMBL143027, SCHEMBL320687, SCHEMBL466822, SCHEMBL711973, SCHEMBL919191, orb3029602, SCHEMBL1088673, SCHEMBL1198206, SCHEMBL2585956, SCHEMBL3792579, SCHEMBL4361124, SCHEMBL4617054, SCHEMBL7466113, SCHEMBL8169857, SCHEMBL9802846, SCHEMBL22091889, NSC4708, PDK0003, Tox21_301147, BDBM50346811, MSK014007, STL445701, AKOS000120567, CS-W009530, EBC-610816, FD34703, HY-W008814, MSK014007-100A, 1,1'-METHYLENEBISBENZENE [HSDB], MSK014007-1000A, NCGC00248307-01, NCGC00255045-01, CAS-101-81-5, LS-14188, SY001825, D0896, NS00012346, EN300-21054, E75810, F235562, Q412882, Diphenylmethane Solution in Acetonitrile, 1000ug/mL, Diphenylmethane Solution in Acetonitrile, 100ug/mL, F0001-0052, InChI=1/C13H12/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-10H,11H
Theoretical properties:
molecular_formula: C13H12
molecular_weight: 168.23 g/mol
exact_mass: 168.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 13
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Orthorhombic needles
color: Orthorhombic needles
odor: Odor of oranges
boiling_point: 264.5 °C
melting_point: 25.4 °C
density: 1.3421 at 10 °C/4 °C (solid); 1.0008 at 26 °C/4 °C (liquid)
solubility: In water, 14.1 mg/L at 25 °C
flash_point: 130 °C
vapor_pressure: 0.00821 [mmHg]
Descriptions:
pubchem: Diphenylmethane is a diarylmethane that is methane substituted by two phenyl groups.
chebi: A diarylmethane that is methane substituted by two phenyl groups.
chembl: DIPHENYLMETHANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Diphenylmethane is an organic compound with the formula (C6H5)2CH2 (often abbreviated CH2Ph2). The compound consists of methane wherein two hydrogen atoms are replaced by two phenyl groups. It is a white solid.
Diphenylmethane is a common skeleton in organic chemistry. The diphenylmethyl group is also known as benzhydryl.
Compound: Diazepine
SMILES: N=1NC=CC=CC1
InChIKey: LRANPJDWHYRCER-UHFFFAOYSA-N
Synonyms: Diazepine, 12688-68-5, DTXSID80155320, diazepines, RefChem:132748, DTXCID4077811, CHEBI:47918, 1,2-Diazepine, 1H-1,2-Diazepine, SCHEMBL221803, SCHEMBL918528, SCHEMBL1421861, SCHEMBL2503289, SCHEMBL4110893, SCHEMBL5777974, SCHEMBL7372361, SCHEMBL17203678, SCHEMBL17514290, SCHEMBL23174936, LRANPJDWHYRCER-UHFFFAOYSA-N, 291-78-1, Q13423008
Theoretical properties:
molecular_formula: C5H6N2
molecular_weight: 94.11 g/mol
exact_mass: 94.053098200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 24.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Diazepines are a group of seven-membered heterocyclic compounds with two nitrogen atoms.
Types include:

1,2-Diazepine
1,3-Diazepine
1,4-Diazepine
Compound: Moronic acid
SMILES: O=C1C([C@H]2[C@]([C@@H]3[C@@]([C@]4([C@@H](C5=CC(CC[C@]5(C(=O)O)CC4)(C)C)CC3)C)(C)CC2)(C)CC1)(C)C
InChIKey: UMYJVVZWBKIXQQ-QALSDZMNSA-N
Synonyms: Moronic acid, 6713-27-5, 3-Oxoolean-18-en-28-oic acid, (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid, XW8W7HC4JK, CHEBI:30815, DTXSID30891948, RefChem:159742, DTXCID001031460, (+)-MORONIC ACID, MLS000563430, MFCD11113464, Moronicacid, SMR000232278, (4aS,6aR,6bR,8aR,12aR,12bR,14aS)-2,2,6a,6b,9,9,12a-Heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-octadecahydropicene-4a(2H)-carboxylic acid, AMBRONIC ACID, UNII-XW8W7HC4JK, MLS000728508, SCHEMBL324972, 3-Oxoolean-18-en-28-oic acid; (+)-Moronic acid; Ambronic acid, CHEMBL472646, cid_489941, orb1682081, BDBM54263, GAA71327, HY-N3242, AKOS032948476, FS-8943, LMPR0106150002, NCGC00247448-01, NCGC00247448-02, (4aS,6aR,6bR,8aR,12aR,12bR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-icosahydropicene-4a-carboxylic acid, DA-55640, CS-0023704, M2610, OLEAN-18-EN-28-OIC ACID, 3-OXO-, F554502, Q6913266, (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-10-keto-2,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid, (4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxidanylidene-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid, (4aS,6aR,6bR,8aR,12aR,12bR,14aS)-2,2,6a,6b,9,9,12a-Heptamethyl-10-oxo-3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a-octadecahydro-2H-picene-4a-carboxylic acid
Theoretical properties:
Physical properties:
Descriptions:
chebi: A pentacyclic triterpenoid that is olean-18-ene substituted at position 3 by an oxo group and position 28 by a carboxy group.
chembl: MORONIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Moronic acid (3-oxoolean-18-en-28-oic acid) is a natural triterpene.  Moronic acid can be extracted from Rhus javanica, a sumac plant traditionally believed to hold medicinal applications.  The molecule has also been extracted from mistletoe (Phoradendron reichenbachianum).
Bevirimat, a derivative of the related triterpenoid betulinic acid, is under development as an anti-HIV drug; however, moronic acid has shown better antiviral profiles in vitro than bevirimat. A particular moronic acid derivative showed potent anti-HIV activity with EC50 values of 0.0085 μM against NL4-3, 0.021 μM against PI-R (a multiple protease inhibitor resistant strain), and 0.13 μM against FHR-2 (an HIV strain resistant to (bevirimat).  This derivative has become a new lead for clinical trials and is also active against herpes simplex virus 1.
Compound: oleanane
SMILES: [C@@]12([C@]3([C@@H]([C@H]4[C@@](CCC(C4)(C)C)(C)CC3)CC[C@@H]1[C@@]5([C@H](C(CCC5)(C)C)CC2)C)C)C
InChIKey: VCNKUCWWHVTTBY-KQCVGMHHSA-N
Synonyms: oleanane, 471-67-0, CB9Y4447CP, CHEBI:36481, DTXSID00872582, (4aS,6aR,6aR,6bR,8aR,12aS,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicene, RefChem:168074, DTXCID60820226, 18beta(H)-OLEANANE, UNII-CB9Y4447CP, 18.BETA.(H)-OLEANANE, CHEMBL5802984, SCHEMBL29366625, BDBM604160, US11660306, Example Oleanane, C22604, Q1924527, (4AR-(4A.ALPHA.,6A.BETA.,6B.ALPHA.,8A.BETA.,12A.ALPHA.,12B.BETA.,14A.ALPHA.,14B.ALPHA.))-DOCOSAHYDRO-2,2,4A,6A,6B,9,9,12A-OCTAMETHYLPICENE, PICENE, DOCOSAHYDRO-2,2,4A,6A,6B,9,9,12A-OCTAMETHYL-, (4AR-(4A.ALPHA.,6A.BETA.,6B.ALPHA.,8A.BETA.,12A.ALPHA.,12B.BETA.,14A.ALPHA.,14B.ALPHA.))-
Theoretical properties:
molecular_formula: C30H52
molecular_weight: 412.7 g/mol
exact_mass: 412.406901659 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 30
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oleanane is a triterpene and a terpenoid fundamental parent.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Oleanane is a natural triterpenoid. It is commonly found in woody angiosperms and as a result is often used as an indicator of these plants in the fossil record. It is a member of the oleanoid series, which consists of pentacyclic triterpenoids (such as beta-amyrin and taraxerol) where all rings are six-membered.
Compound: PHENYLHYDRAZINE
SMILES: N(N)c1ccccc1
InChIKey: HKOOXMFOFWEVGF-UHFFFAOYSA-N
Synonyms: PHENYLHYDRAZINE, 100-63-0, Hydrazinobenzene, Hydrazine, phenyl-, Phenylhydrazin, Monophenylhydrazine, Hydrazine-benzene, Fenilidrazina, Fenylhydrazine, Phenyldiazane, DTXSID8021147, CHEBI:27924, 064F424C9K, DTXCID301147, phenylhydrazide, RefChem:173073, 202-873-5, 1-Phenylhydrazine, phenyl hydrazine, phenyl-hydrazine, PhNHNH2, MFCD00007573, Fenylhydrazine [Dutch], Fenilidrazina [Italian], Phenylhydrazin [German], CAS-100-63-0, CCRIS 511, HSDB 1117, NCGC00159378-02, NCGC00159378-04, EINECS 202-873-5, UN2572, aminoaniline, BRN 0606080, penylhydrazine, phenyihydrazine, anilino nitrogen, phenylhy-drazine, AI3-15399, N-phenylhydrazine, UNII-064F424C9K, 2-phenylhydrazine, UN 2572, HYDRAZINE,PHENYL, Phenylhydrazine, 97%, EC 202-873-5, SCHEMBL7099, PHENYLHYDRAZINE [MI], SCHEMBL54129, 4-15-00-00050 (Beilstein Handbook Reference), BIDD:ER0251, PHENYLHYDRAZINE [HSDB], SCHEMBL242324, SCHEMBL402355, SCHEMBL491697, Phenylhydrazine Hydrazinobenzene, CHEMBL456807, SCHEMBL5178129, PHENYLHYDRAZINE [WHO-DD], SCHEMBL10585144, SCHEMBL11281766, YLVKIBKAGUPACT-UHFFFAOYSA-N, MSK15061, Tox21_201977, Tox21_303018, BBL011601, BDBM50444455, EBC-12742, SBB040886, STL163333, AKOS000268993, AD-0218, Edaravone impurity 3 (phenylhydrazine), FP34971, Phenylhydrazine [UN2572]  [Poison], NCGC00159378-03, NCGC00159378-05, NCGC00159378-06, NCGC00256354-01, NCGC00259526-01, BP-13438, Phenylhydrazine, purum, >=95.0% (GC), NS00001148, P0183, ST50214481, EN300-32001, C02304, F433657, Q290862, Z1954801770, InChI=1/C6H8N2/c7-8-6-4-2-1-3-5-6/h1-5,8H,7H
Theoretical properties:
molecular_formula: C6H8N2
molecular_weight: 108.14 g/mol
exact_mass: 108.068748264 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 8
topological_polar_surface_area: 38.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Monoclinic prisms or oil
color: Monoclinic prisms or oil
odor: Faint, aromatic odor.
boiling_point: 471 °F at 760 mmHg (with decomposition) (USCG, 1999)
melting_point: 68 °F (USCG, 1999)
density: 1.0978 (USCG, 1999) - Denser than water; will sink
solubility: Slight (NIOSH, 2024)
flash_point: 190 °F (USCG, 1999)
vapor_pressure: 0.04 mmHg at 77 °F (NIOSH, 2024)
Descriptions:
pubchem: Phenylhydrazine and its salts can cause cancer according to The National Institute for Occupational Safety and Health (NIOSH).
chebi: A phenylhydrazine that is the monophenyl derivative of hydrazine.
chembl: PHENYLHYDRAZINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phenylhydrazine is the chemical compound with the formula C6H5NHNH2. It is often abbreviated as PhNHNH2. It is also found in edible mushrooms.
Compound: Aporphine
SMILES: N1(C2c3c(-c4ccccc4C2)cccc3CC1)C
InChIKey: BZKUYNBAFQJRDM-UHFFFAOYSA-N
Synonyms: Aporphine, 478-57-9, 13NS2KTD6H, CHEBI:35643, DTXSID80895017, 5,6,6a,7-tetrahydro-6-methyl-4H-Dibenzo(de,g)quinoline, 4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-6-methyl-, RefChem:113494, DTXCID801324576, 6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline, 4H-Dibenzo[de,g]quinoline,5,6,6a,7-tetrahydro-6-methyl-, 6-Methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline, UNII-13NS2KTD6H, 6-METHYLNORAPORPHINE, (+/-)-APORPHINE, SCHEMBL59765, APORPHINE, (+/-)-, SCHEMBL27804481, SCHEMBL29723260, BZKUYNBAFQJRDM-UHFFFAOYSA-N, Q4780565
Theoretical properties:
molecular_formula: C17H17N
molecular_weight: 235.32 g/mol
exact_mass: 235.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Aporphine is an isoquinoline alkaloid that is the N-methyl derivative of 5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline. It is an aporphine alkaloid, an isoquinoline alkaloid fundamental parent and a tertiary amino compound.
chebi: An isoquinoline alkaloid that is the <em>N</em>-methyl derivative of  5,6,6a,7-tetrahydro-4<em>H</em>-dibenzo[<em>d</em><em>e</em>,<em>g</em>]quinoline.
wikipedia: Aporphine is an alkaloid with the chemical formula C17H17N. It is the core chemical substructure of the aporphine alkaloids, a subclass of quinoline alkaloids. It can exist in either of two enantiomeric forms, (R)-aporphine and (S)-aporphine.
SMILES: O=C(OC/C=C(/CCC=C(C)C)\C)C
InChIKey: HIGQPQRQIQDZMP-DHZHZOJOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A monoterpenoid that is the  acetate ester derivative of  geraniol.
chembl: GERANYL ACETATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.