JAZL/ChemGist-CHON huggingface dataset:
Compound: 3-HYDROXYPYRIDINE
SMILES: Oc1cnccc1
InChIKey: GRFNBEZIAWKNCO-UHFFFAOYSA-N
Synonyms: 3-HYDROXYPYRIDINE, pyridin-3-ol, 109-00-2, 3-Pyridinol, 3-Pyridol, beta-Hydroxypyridine, m-Hydroxypyridine, 4KBE4P5B6S, NSC-18470, DTXSID1051563, CHEBI:87440, RefChem:94397, DTXCID5030115, 203-637-4, 3-Pyridone, 3-Oxopyridine, .beta.-Hydroxypyridine, MFCD00006378, CHEMBL237847, SR-1C8, 3-Pyridyl alcohol, 3-hydoxypyridine, 3-hydroxy pyridine, 3-hydroxy-pyridine, EINECS 203-637-4, NSC 18470, UNII-4KBE4P5B6S, PYRIDINE, 3-HYDROXY-, AI3-19237, 3-oxypyridine, 3-oxidopyridinium, 3-hydroxylpyridine, Pyridine-3-ol, 3-Hydroxypyridine, 98%, 3-Hydroxypyridine (NIST), 3-Pyridinol; Pyridin-3-ol, SCHEMBL49656, SCHEMBL60851, SCHEMBL129766, SCHEMBL387530, SCHEMBL596043, orb1909105, SCHEMBL1144402, SCHEMBL5744810, SCHEMBL7145695, HY-Y1129, NSC18470, STR00285, BBL010946, BDBM50225189, MSK161855, SBB004391, STK802047, AKOS000119647, BS-3731, CS-W009147, EBC-613085, MSK161855-100M, SB52272, MSK161855-1000M, BP-12457, PD158448, DB-016011, UU7701400, H0331, NS00000983, ST51044357, EN300-20091, D70736, 3-Hydroxypyridine Solution in Methanol, 100ug/mL, 3-Hydroxypyridine, Vetec(TM) reagent grade, 99%, AC-907/25014060, AC-907/25014061, Q223089, 3-Hydroxypyridine Solution in Methanol, 1000ug/mL, F1995-0197, Z104476790, InChI=1/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7, 467D3257-37E0-4666-B266-CF679BC6CE5A, 71A, 80618-81-1
Theoretical properties:
molecular_formula: C5H5NO
molecular_weight: 95.10 g/mol
exact_mass: 95.037113783 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: 33.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.55 [mmHg]
Descriptions:
pubchem: 3-pyridinol is a monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning leaves of Salvia divinorum, a Mexican psychoactive plant.
chebi: A monohydroxypyridine that is pyridine in which the hydrogen at position 3 has been replaced by a hydroxy group. It has been detected as a thermal degradation product from the smoke of the burning leaves of <em>Salvia divinorum</em>, a Mexican psychoactive plant.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Emoxypine (2-ethyl-6-methyl-3-hydroxypyridine), also known as Mexidol or Mexifin, a succinate salt, is chemical compound which is claimed by its manufacturer,  the  Russian company Pharmasoft Pharmaceuticals, to have antioxidant and actoprotector properties, but these purported properties of emoxypine have not been proven. Its chemical structure resembles that of pyridoxine (a type of vitamin B6).
Compound: Bicyclo[2.2.1]heptane
SMILES: C12CC(CC1)CC2
InChIKey: UMRZSTCPUPJPOJ-UHFFFAOYSA-N
Synonyms: Bicyclo[2.2.1]heptane, Norbornylane, Norcamphane, Norfenchane, Norsantane, Bicyclo(2.2.1)heptane, PAF9G8MY72, NSC-91457, DTXSID4075376, Bicyclo2.2.1heptane, RefChem:568133, DTXCID9037745, 205-996-2, NORBORNANE, 279-23-2, 1,4-Endomethylenecyclohexane, Cyclohexane, 1,4-endo-methylene-, (1s,4s)-bicyclo[2.2.1]heptane, MFCD00074822, 1,4-endo-methylenecyclohexane, EINECS 205-996-2, NSC 91457, BRN 1900379, AI3-51350, Norbornane, 98%, UNII-PAF9G8MY72, SCHEMBL7954, SCHEMBL8189, SCHEMBL36205, SCHEMBL65694, SCHEMBL80248, 4-05-00-00258 (Beilstein Handbook Reference), Cyclohexane,4-endo-methylene-, SCHEMBL146718, SCHEMBL146719, SCHEMBL190718, SCHEMBL192063, SCHEMBL415337, SCHEMBL503542, SCHEMBL811792, SCHEMBL847372, SCHEMBL1861577, SCHEMBL1866118, SCHEMBL1988055, SCHEMBL3967001, SCHEMBL3987202, SCHEMBL6362680, SCHEMBL8303742, SCHEMBL14937693, SCHEMBL16279321, SCHEMBL17649201, SCHEMBL17786612, SCHEMBL19546464, SCHEMBL22325310, SCHEMBL22325343, CHEBI:71546, NSC91457, AKOS015915787, AKOS016845937, AS-57526, SY052468, N0517, NS00028387, D91724, Q418111, InChI=1/C7H12/c1-2-7-4-3-6(1)5-7/h6-7H,1-5H, I9A
Theoretical properties:
molecular_formula: C7H12
molecular_weight: 96.17 g/mol
exact_mass: 96.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 7
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 33.0 [mmHg]
Descriptions:
pubchem: Norbornane is a cyclic hydrocarbon consisting of cyclohexane with a methylene bridge linking positions 1 and 4. It is a cyclic hydrocarbon and a bridged compound.
chebi: A cyclic hydrocarbon consisting of cyclohexane with a methylene bridge linking positions 1 and 4.
wikipedia: Bicyclo[2.2.1]heptane-2-carbonitrile is an organic compound with the formula C7H11CN.  Two diastereomers exist, each of which is chiral.  All are colorless solids.  The mixture can be prepared by hydrocyanation of norbornene.
Compound: D-Dopa
SMILES: O=C(O)[C@H](N)Cc1cc(O)c(O)cc1
InChIKey: WTDRDQBEARUVNC-ZCFIWIBFSA-N
Synonyms: D-Dopa, 5796-17-8, 3-Hydroxy-D-tyrosine, 3,4-Dihydroxy-D-phenylalanine, (2R)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid, Dopa D-form, D-3,4-Dihydroxyphenylalanine, D-3-(3,4-Dihydroxyphenyl)alanine, (+)-3-(3,4-Dihydroxyphenyl)alanine, (+)-3,4-Dihydroxyphenylalanine, Dopa, D-, 8T862R29FY, EINECS 227-343-0, DOPA D-FORM [MI], NSC 118368, Alanine, 3-(3,4-dihydroxyphenyl)-, D-, CHEBI:49169, DTXSID70206673, NSC-118368, D-B-3,4-Dihydroxyphenylalanine, LEVODOPA IMPURITY D [EP IMPURITY], LEVODOPA IMPURITY D (EP IMPURITY), (2R)-2-azaniumyl-3-(3,4-dihydroxyphenyl)propanoate, RefChem:590367, DTXCID00129164, Alanine, 3-(3,4-dihydroxyphenyl)-, D-(8CI), (2R)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;D-dopa, (R)-2-Amino-3-(3,4-dihydroxyphenyl)propanoic acid, 3- hydroxy D- Tyrosine, MFCD00063061, D-Tyrosine, 3-hydroxy-, Levodopa EP Impurity D, UNII-8T862R29FY, (2R)-2-ammonio-3-(3,4-dihydroxyphenyl)propanoate, SCHEMBL342665, CHEMBL211670, orb1692744, SCHEMBL29974762, WTDRDQBEARUVNC-ZCFIWIBFSA-N, BDBM500011, US11021454, Compound D-dopa, EBC-13326, AKOS016843249, FD22598, NCGC00016270-02, NCGC00016270-03, NCGC00016270-05, NCGC00093869-01, NCGC00093869-02, NCGC00093869-03, AS-57337, SY343921, Alanine, 3- (3,4-dihydroxyphenyl)-, D-, CS-0148039, NS00082198, F21483, 3,4-Dihydroxy-D-phenylalanine, powder, >=95%, F622596, Q3738328, Z1255419382
Theoretical properties:
molecular_formula: C9H11NO4
molecular_weight: 197.19 g/mol
exact_mass: 197.06880783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: D-dopa is the D-enantiomer of dopa. It is a dopa and a D-tyrosine derivative. It is an enantiomer of a L-dopa. It is a tautomer of a D-dopa zwitterion.
chebi: An amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of <small>D</small>-dopa. Major microspecies at pH 7.3.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: d-DOPA (D-3,4-dihydroxyphenylalanine; dextrodopa) is similar to L-DOPA (levodopa), but with opposite chirality. Levo- and dextro- rotation refer to a molecule's ability to rotate planes of polarized light in one or the other direction. Whereas L-DOPA is moderately effective in the treatment of Parkinson's disease (PD) and dopamine-responsive dystonia (DRD) by stimulating the production of dopamine in the brain, D-DOPA is biologically inactive.
Avoiding unwanted production of D-DOPA is a goal for commercial synthesis of  L-DOPA-based drugs to treat Parkinson's disease.
SMILES: O=C(c1c(O)cc(O)cc1)/C=C/c2ccc(O)cc2
InChIKey: DXDRHHKMWQZJHT-FPYGCLRLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of chalcones that is <i>trans</i>-chalcone hydroxylated at C-2', -4 and -4'.
chembl: ISOLIQUIRITIGENIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Ethanamine
SMILES: NCC
InChIKey: QUSNBJAOOMFDIB-UHFFFAOYSA-N
Synonyms: Ethanamine, ETHYLAMINE, Aminoethane, Monoethylamine, 75-04-7, 1-Aminoethane, Aethylamine, Etilamina, Etyloamina, YG6MGA6AT5, AI3-24228, DTXSID8025678, FEMA NO. 4236, CHEBI:15862, Ethylamine (anhydrous), RefChem:5816, DTXCID005678, 200-834-7, Ethyl amine, MFCD00008160, 1,1,2,2,2-pentadeuterioethanamine, C2H5NH2, Ethylamin, ethane, amino-, Ethylamine, 97%, Ethylamine Solution (2.0 M in MeOH), Etilamina [Italian], Etyloamina [Polish], Ethamine, Aethylamine [German], Ethylamine Solution (2.0 M in THF), Ethylamine (50-70% in aqueous solution), CCRIS 6261, HSDB 803, EINECS 200-834-7, UNII-YG6MGA6AT5, UN1036, UN2270, ethaneamine, ethyamine, monoethyl amine, ethane amine, ethyl-amine, N-ethylamine, 2-ethylamine, N-ethyl amine, eth-2-ylamine, Ethylamine, anhydrous, EtNH2, H2NEt, Ethylamine, 99.0%, ETHYLAMINE [MI], Ethylamine, 2M in THF, ETHYLAMINE [FHFI], ETHYLAMINE [HSDB], CH3CH2NH2, EC 200-834-7, SCHEMBL1793, SCHEMBL3018, SCHEMBL8867, SCHEMBL25175, UN 2270 (Salt/Mix), CHEMBL14449, SCHEMBL249660, SCHEMBL374964, SCHEMBL375851, SCHEMBL421324, SCHEMBL1479854, SCHEMBL2336751, SCHEMBL4580106, SCHEMBL6887325, SCHEMBL6952089, SCHEMBL7875654, SCHEMBL31268649, Ethylamine, anhydrous, >=99.0%, Ethylamine, anhydrous, >=99.5%, STR00902, AKOS000119886, UN 1036, Ethylamine [UN1036]  [Flammable gas], E0055, E0246, E0531, E0817, E0842, NS00009803, InChI=1/C2H7N/c1-2-3/h2-3H2,1H, C00797, Q411119, QuadraPure(R) EDA, 500-800 mum, extent of labeling: 1.5-2.0 mmol/g loading, macroporous
Theoretical properties:
molecular_formula: C2H7N
molecular_weight: 45.08 g/mol
exact_mass: 45.057849228 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas or water-white liquid (below 62 degrees F) [Shipped as a liquefied compressed gas]
color: Colorless gas or water-white liquid (below 62 degrees F) [Shipped as a liquefied compressed gas]
odor: Ammonia odor
boiling_point: 61.9 °F at 760 mmHg (NTP, 1992)
melting_point: -114 °F (NTP, 1992)
density: 0.687 at 59 °F (USCG, 1999) - Less dense than water; will float
solubility: Very soluble (NTP, 1992)
flash_point: less than 0 °F (NTP, 1992)
vapor_pressure: 400 mmHg at 68 °F (NTP, 1992)
Descriptions:
pubchem: Ethylamine is a two-carbon primary aliphatic amine. It has a role as a human metabolite. It is a conjugate base of an ethylaminium.
chebi: A two-carbon primary aliphatic amine.
chembl: ETHYLAMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethylamine, also known as ethanamine, is an organic compound with the formula CH3CH2NH2. This colourless gas has a strong ammonia-like odor. It condenses just below room temperature to a liquid miscible with virtually all solvents. It is a nucleophilic base, as is typical for amines. Ethylamine is widely used in chemical industry and organic synthesis. It is a DEA list I chemical by 21 CFR § 1310.02.
Compound: TRIPHENYLMETHANOL
SMILES: OC(c1ccccc1)(c2ccccc2)c3ccccc3
InChIKey: LZTRCELOJRDYMQ-UHFFFAOYSA-N
Synonyms: TRIPHENYLMETHANOL, 76-84-6, Triphenylcarbinol, Trityl alcohol, Tritanol, Triphenylmethyl alcohol, Methanol, triphenyl-, hydroxytriphenylmethane, Triphenyl-methanol, Benzenemethanol, .alpha.,.alpha.-diphenyl-, Zidovudine impurity D, NSC 4050, U97Q0OU9KB, NSC-4050, EINECS 200-988-5, Benzenemethanol, alpha,alpha-diphenyl-, TRIPHENYLCARBINOL [MI], AI3-08929, DTXSID0058803, TRIPHENYLMETHANOL [USP-RS], ZIDOVUDINE IMPURITY D [WHO-IP], ZIDOVUDINE IMPURITY D [EP IMPURITY], LOSARTAN POTASSIUM IMPURITY G [EP IMPURITY], TRIPHENYLMETHANOL (USP-RS), ZIDOVUDINE IMPURITY D (EP IMPURITY), LOSARTAN POTASSIUM IMPURITY G (EP IMPURITY), Methanol, triphenyl, RefChem:900003, Methanol, triphenyl (8CI), Methanol, triphenyl-(8CI), DTXCID9047835, alpha,alphaDiphenylbenzenemethanol, Benzenemethanol, alpha,alphadiphenyl, Triphenyl methanol, Fimasartan Impurity L, tritylalcohol, triphenyl carbinol, MFCD00004445, CHEMBL118166, MFCD10565638, triphenylmethan-1-ol, UNII-U97Q0OU9KB, Ph3COH, Triphenylmethanol, 97%, Zidovudine EP Impurity D, SCHEMBL700, a,a-Diphenylbenzenemethanol, Zidovudine impurity D CRS, SCHEMBL42163, BDBM23784, LZTRCELOJRDYMQ-UHFFFAOYSA-, Triphenylcarbinol, Trityl alcohol, NSC4050, CHEBI:228440, EBC-03900, SBB057388, STK370823, AKOS002265728, .alpha.,.alpha.-Diphenyl-benzylalcohol, BL 3756, CS-W012504, HY-W011788, IT28577, Triphenylmethyl-containing compound, 13, AS-11948, BP-12571, SY025338, DB-056145, NS00037849, ST50754320, Triphenylmethanol, purum, >=98.0% (HPLC), H11234, EN300-1654565, AR-360/42760202, F791213, U-45483, Q2735403, F1908-0150, Z3018664754, Trityl alcohol resin (100-200 mesh, 2.1-4.0 mmol/g), Triphenylmethanol, United States Pharmacopeia (USP) Reference Standard, Zidovudine impurity D, European Pharmacopoeia (EP) Reference Standard, Candesartan Trityl Alcohol Impurity; Losartan EP Impurity G; Zidovudine EP Impurity D, InChI=1/C19H16O/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H
Theoretical properties:
molecular_formula: C19H16O
molecular_weight: 260.3 g/mol
exact_mass: 260.120115130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00000003 [mmHg]
Descriptions:
pubchem: Tritylalcohol is a benzenoid aromatic compound.
chembl: TRIPHENYLMETHANOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Triphenylmethanol (also known as triphenylcarbinol and TrOH) is an organic compound.  It is a white crystalline solid that is insoluble in water and petroleum ether, but well soluble in ethanol, diethyl ether, and benzene. In strongly acidic solutions, it produces an intensely yellow color, due to the formation of a stable "trityl" carbocation. Many derivatives of triphenylmethanol are important dyes.
Compound: BENZANTHRONE
SMILES: O=C1c2c3c(cccc3ccc2)-c4c1cccc4
InChIKey: HUKPVYBUJRAUAG-UHFFFAOYSA-N
Synonyms: BENZANTHRONE, 82-05-3, 7H-Benz[de]anthracen-7-one, 7H-benzo[de]anthracen-7-one, Benzanthrenone, MS-Benzanthrone, Mesobenzanthrone, DYE, benzanthrone, Benzoanthrone, 1,9-Benzanthrone, 7H-Benz(de)anthracen-7-one, 7-Oxobenz(de)anthracene, 7H-Benz(de)anthracene-7-one, 7H-Benzo(de)anthracen-7-one, 7-Oxobenz[de]anthracene, Benz(de)anthracen-7-one, LP5P3RR8QN, DTXSID8052566, benz[de]anthracen-7-one, NSC-5189, NSC-631641, 7H-Benz[de]anthracene-7-one, RefChem:561617, DTXCID5031139, 201-393-3, benzo[a]phenalen-7-one, 1,9-Benz-10-anthrone, NSC 5189, MFCD00003585, NSC 631641, NSC631641, CCRIS 3173, HSDB 5245, EINECS 201-393-3, UNII-LP5P3RR8QN, Spectrum2_000766, Spectrum3_001680, BENZANTHRONE [MI], BENZANTHRONE [HSDB], SCHEMBL23838, BSPBio_003499, MLS002207268, SPECTRUM1505272, SPBio_000812, CHEMBL1607517, SCHEMBL29372692, SCHEMBL31507069, CHEBI:93350, KBio3_002719, NSC5189, CCG-38994, SBB057877, STK662686, WLN: L C6666 1A Q IVJ, AKOS002319374, MSK001431-100A, MSK001431-1000A, NCGC00095343-01, NCGC00095343-02, NCGC00178030-01, AS-56358, SMR001306791, ST028631, SY017616, B0019, CS-0070954, NS00003051, A51111, Benzanthrone Solution in Acetonitrile, 100ug/mL, Benzanthrone Solution in Acetonitrile, 1000ug/mL, F517529, Q2075398, BRD-K76872913-001-02-8, F0001-2103
Theoretical properties:
molecular_formula: C17H10O
molecular_weight: 230.26 g/mol
exact_mass: 230.073164938 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: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: PALE YELLOW NEEDLES FROM XYLENE OR ALCOHOL
color: PALE YELLOW NEEDLES FROM XYLENE OR ALCOHOL
melting_point: 338 °F (NTP, 1992)
solubility: @ 20 °C: 0.52 G IN 100 G GLACIAL ACETIC ACID
vapor_pressure: 1 mmHg at 437 °F ; 40 mmHg at 662.0 °F (NTP, 1992)
Descriptions:
pubchem: 7-benzo[a]phenalenone is a member of phenanthrenes.
chembl: BENZANTHRONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Benzanthrone (BZA) is a polycyclic aromatic hydrocarbon.  It is a yellow solid. Its derivatives are used as a dyestuff intermediate for anthraquinone-based dyes. Dehydrogenative coupling gives violanthrone.  It is prepared by reduction of anthroquinone to anthrone followed by alkylation with a mixture of glycerol and sulfuric acid.
It is a basic substance with fluorescent and luminescent properties. It can be used for photosensitization, and as a charge transport material. It is also used in pyrotechnics industry, mainly as a component of some older formulations of green and yellow colored smokes, often together with Vat Yellow 4; its US military specification is MIL-D-50074D.
SMILES: O=C1N2[C@H](C(=O)O[C@H](/C(=C\[C@H]3C[C@@H](OC)[C@H](O)CC3)/C)[C@@H]([C@@H](O)CC(=O)[C@H](CC)C=C(C[C@@H](C[C@@H]([C@H]4O[C@](C1=O)(O)[C@@H](C[C@@H]4OC)C)OC)C)C)C)CCCC2
InChIKey: ZDQSOHOQTUFQEM-MQSNDDOTSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C1[C@@H]([C@@H](/C=C/[C@@H](O)CCCCC)[C@@H](C1)O)C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: Prostaglandin F<small><sub>2α</sub></small> in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E<small><sub>2</sub></small> is the most common and most biologically potent of mammalian prostaglandins.
chembl: DINOPROSTONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: 4-(Diethylamino)azobenzene
SMILES: N(=N\c1ccccc1)\c2ccc(N(CC)CC)cc2
InChIKey: SJJISKLXUJVZOA-ZCXUNETKSA-N
Synonyms: 4-(Diethylamino)azobenzene, 2481-94-9, Solvent Yellow 56, Diethyl Yellow, C.I. SOLVENT YELLOW 56, 4-Diethylaminoazobenzene, Fat Yellow GGN, p-(Diethylamino)azobenzene, Diethylaminoazobenzene, N,N-Diethyl-4-(phenylazo)aniline, N,N-Diethyl-4-aminoazobenzene, 4-Phenylazo-N,N-diethylaniline, N,N-Diethyl-4-(phenylazo)benzenamine, C.I. 11021, Aniline, N,N-diethyl-p-(phenylazo)-, Benzenamine, N,N-diethyl-4-(phenylazo)-, DTXSID8041745, NSC-102374, AIZEN SOT YELLOW 1, 5E973680S8, CHEBI:91087, Benzenamine, N,N-diethyl-4-(2-phenyldiazenyl)-, RefChem:572858, DTXCID80809836, 219-616-8, DEAB, Ceres Yellow GGN, Sudan Yellow GGN, Waxoline Yellow ED, SolventYellow56, N,N-diethyl-4-(phenyldiazenyl)aniline, N,N-Diethyl-p-(phenylazo)aniline, N,N-diethyl-4-phenyldiazenylaniline, MFCD00009043, (E)-N,N-diethyl-4-(phenyldiazenyl)aniline, N,N-diethyl-4-(2-phenyldiazen-1-yl)aniline, 87986-73-0, diethyl[4-(phenyldiazenyl)phenyl]amine, CCRIS 6922, C-299, EINECS 219-616-8, NSC 102374, N,N-diethyl-4-phenylazo-aniline, UNII-5E973680S8, NCIOpen2_006878, CI SOLVENT YELLOW 56, SCHEMBL332067, SCHEMBL972448, orb2565263, orb3025092, CHEMBL3561103, DTXCID6021745, SCHEMBL29001128, SJJISKLXUJVZOA-UHFFFAOYSA-N, DTXSID901024696, HY-D0327, Tox21_303805, MSK158466, NSC102374, SBB059453, AKOS024302281, AKOS037645078, Benzenamine,N-diethyl-4-(phenylazo)-, 4-(N,N-DIETHYLAMINO)AZOBENZENE, NCGC00356965-01, 4-(PHENYLAZO)-N,N-DIETHYLANILINE, AS-56893, CI 11021, CAS-2481-94-9, DB-046553, N,N-Diethyl-4-((E)-phenyldiazenyl)aniline, CS-0010267, D1126, NS00019487, ST50825957, D89789, Q60279
Theoretical properties:
molecular_formula: C16H19N3
molecular_weight: 253.34 g/mol
exact_mass: 253.157897619 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 19
topological_polar_surface_area: 28 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Solvent yellow 56 is an azobenzene that is N,N-diethylaniline substituted at position 4 by a phenylazo group. It has a role as a mutagen and a dye. It is a member of azobenzenes, a substituted aniline and a tertiary amino compound.
chebi: An azobenzene that is <em>N</em>,<em>N</em>-diethylaniline substituted at position 4 by a phenylazo group.
SMILES: Oc1c(/N=N/c2c(cc(/N=N/c3c(cccc3)C)c(c2)C)C)c4c(cccc4)cc1
InChIKey: NRBKWAQSLYBVSG-ZDXBJJIESA-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.
Compound: SCHEMBL159792
SMILES: OC1=CCC(C)(C)[C@H]2[C@@]13[C@]4([C@H]([C@]5([C@]([C@@H]([C@@H](CCCC(C)C)C)CC5)(C)CC4)C)CC2)C3
InChIKey: UYPYBUZTJLFCHS-DGUMGERNSA-N
Synonyms: SCHEMBL159792
Theoretical properties:
molecular_formula: C30H50O
molecular_weight: 426.7 g/mol
exact_mass: 426.386166214 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 31
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 9,19-Cyclo-9.beta.-lanost-24-en-3.beta.-ol
SMILES: OC1C(C2C3(C4(C(C5(C(C(C(CCC=C(C)C)C)CC5)(C)CC4)C)CC2)C3)CC1)(C)C
InChIKey: ONQRKEUAIJMULO-UHFFFAOYSA-N
Synonyms: 9,19-Cyclo-9.beta.-lanost-24-en-3.beta.-ol, 1,5-dimethylhex-4-enyl(tetramethyl)[?]ol, SCHEMBL8283290, ONQRKEUAIJMULO-UHFFFAOYSA-N, 1-(1,5-Dimethyl-4-hexenyl)-3a,6,6,12a-tetramethyltetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-ol #, 9,19-Cycloart-24-ene, 3.beta.-ol, 1-(1,5-Dimethyl-4-hexenyl)-3a,6,6,12a-tetramethyltetradecahydro-1H-cyclopenta[a]cyclopropa[e]phenanthren-7-ol
Theoretical properties:
molecular_formula: C30H50O
molecular_weight: 426.7 g/mol
exact_mass: 426.386166214 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 31
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: C(/C=C/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)(=C/C=C\C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)\C
InChIKey: OVSVTCFNLSGAMM-GJKVWLQVSA-N
Theoretical properties:
Physical properties:
Descriptions: