JAZL/ChemGist-CHON huggingface dataset:
Compound: Theogallin
SMILES: O=C(O[C@H]1[C@H](O)[C@H](O)C[C@@](C1)(O)C(=O)O)c2cc(O)c(O)c(c2)O
InChIKey: LDPLFHGGZNSKDS-FTBFGRRBSA-N
Synonyms: Theogallin, 17365-11-6, 3-Galloylquinic acid, N8GTS57R32, (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid, CHEBI:9522, DTXSID60332031, (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexanecarboxylic acid, RefChem:932922, DTXCID10283125, 3-O-Galloylquinic acid, Gallotannin 20, 3-Galloyl quinate, Quinic acid, 3-gallate, Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,3R,5S)-5-carboxy-2,3,5-trihydroxycyclohexyl ester, (1S,3R,4R,5R)-1,3,4-Trihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)cyclohexane-1-carboxylic acid, 3-O-Galloyl quinic acid, (1S,3R,4R,5R)-1,3,4-Trihydroxy-5-[(3,4,5-trihydroxybenzoyl)oxy]cyclohexane-1-carboxylic acid, Theogallin (Standard), UNII-N8GTS57R32, orb1708369, orb3139190, CHEMBL3233512, SCHEMBL21176646, AKOS040740246, HY-122924R, DA-49597, MS-25271, HY-122924, CS-0090456, G16405, Q5931666, (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-cyclohexanecarboxylic acid, (1S,3R,4R,5R)-1,3,4-Trihydroxy-5-(3,4,5-trihydroxyphenylcarbonyloxy)cyclohexanecarboxylic acid, BENZOIC ACID, 3,4,5-TRIHYDROXY-, 5-CARBOXY-2,3,5-TRIHYDROXYCYCLOHEXYL ESTER, (1R-(1.ALPHA.,2.BETA.,3.BETA.,5.BETA.))-, Benzoic acid, 3,4,5-trihydroxy-, 5-carboxy-2,3,5-trihydroxycyclohexyl ester, (1R-(1alpha,2beta,3beta,5beta))-
Theoretical properties:
molecular_formula: C14H16O10
molecular_weight: 344.27 g/mol
exact_mass: 344.07434670 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 185 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Theogallin is a gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of ()-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group). It is a monocarboxylic acid, a tertiary alcohol and a gallate ester. It is functionally related to a (-)-quinic acid and a gallic acid.
chebi: A gallate ester resulting from the formal condensation of gallic acid with the (5<i>R</i>)-hydroxy group of (−)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Theogallin is a trihydroxybenzoic acid glycoside, a type of polyphenolic compound found in tea where it has been characterised as an umami enhancing compound. The compound can also be found in Arbutus unedo fruits.
In rats, theogallin, or its metabolite quinic acid, can move through the blood brain barrier and can have cognition enhancing activities.
SMILES: O=C(O)/C=C(/CCC)\C
InChIKey: NTWSIWWJPQHFTO-AATRIKPKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A monounsaturated fatty acid that is (2<i>E</i>)-hexenoic acid in which the hydrogen at position 3 has been replaced by a methyl group. A malodourous component in the sweat of schizophrenics.
Compound: Trimethoxymethane
SMILES: O(C(OC)OC)C
InChIKey: PYOKUURKVVELLB-UHFFFAOYSA-N
Synonyms: Trimethoxymethane, TRIMETHYL ORTHOFORMATE, 149-73-5, Methyl orthoformate, Methane, trimethoxy-, Methoxymethylal, Orthoformic acid methyl ester, Orthoformic acid, trimethyl ester, Orthomravencan methylnaty, Orthoformic acid trimethyl ester, Methylester kyseliny orthomravenci, NSC 147479, HSDB 1006, Orthomravencan methylnaty [Czech], Trimethylester kyseliny orthomravenci, EINECS 205-745-7, BRN 0969215, XAM28819YJ, DTXSID7027122, Methylester kyseliny orthomravenci [Czech], AI3-23842, PERMA-FLO OF, Trimethylester kyseliny orthomravenci [Czech], NSC-147479, DTXCID307122, EC 205-745-7, 4-02-00-00022 (Beilstein Handbook Reference), TRIMETHYL ORTHOFORMATE [HSDB], ORTHOFORMIC ACID TRIMETHYL ESTER [MI], ORTHOMRAVENCAN METHYLNATY (CZECH), METHYLESTER KYSELINY ORTHOMRAVENCI (CZECH), Methane, trimethoxy, RefChem:899748, 205-745-7, trimethoxy-methane, CH(OCH3)3, MFCD00008483, trimethyl ortho formate, Orthoformic acid trimethyl, UNII-XAM28819YJ, trimethoxy methane, trimethylorthoformat, Methoxymethylal; Methyl Orthoformate; NSC 147479; Orthoformic Acid Methyl Ester; Perma-Flo OF; Trimethoxymethane, trimethylorthoformate, trimetyl orthoformate, trirnethylorthoformate, trimethyl-orthoformate, trimethylortho-formate, tri-methyl orthoformate, trim ethyl orthoformate, trimethyl ortho-formate, trimethyl-ortho-formate, (MeO)3CH, CH(OMe)3, HC(OMe)3, SCHEMBL6919, Trimethyl orthoformate, 99%, (CH3O)3CH, HC(OCH3)3, SCHEMBL207424, ortho-formic acid trimethylester, CHEMBL3187679, WLN: 1OYO1 & O1, ortho-formic acid trimethyl ester, PYOKUURKVVELLB-UHFFFAOYSA-, Tox21_200062, NSC147479, SBB060299, STL185659, AKOS000121043, NCGC00248510-01, NCGC00257616-01, BP-21313, CAS-149-73-5, LS-13013, Trimethyl orthoformate, anhydrous, 99.8%, NS00005988, O0068, ST51046513, EN300-21653, F095019, Q408190, F0001-0529, InChI=1/C4H10O3/c1-5-4(6-2)7-3/h4H,1-3H3
Theoretical properties:
molecular_formula: C4H10O3
molecular_weight: 106.12 g/mol
exact_mass: 106.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 7
topological_polar_surface_area: 27.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
odor: PUNGENT ODOR
boiling_point: 100.6 °C @ 760 MM HG
density: 0.9676 @ 20 °C/4 °C
solubility: SOL IN ETHANOL, IN ETHER
vapor_pressure: 81.4 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Trimethyl orthoformate (TMOF) is the organic compound with the formula HC(OCH3)3. A colorless liquid, it is the simplest orthoester. It is a reagent used in organic synthesis for the formation of methyl ethers. The product of reaction of an aldehyde with trimethyl orthoformate is an acetal. In general cases, these acetals can be deprotected back to the aldehyde by using hydrochloric acid.
Compound: 118785-03-8
SMILES: O=C(NC1CCC(C(=O)O)CC1)C2(CCCC2)CC(C(=O)Oc3cc4c(CCC4)cc3)COCCOC
InChIKey: ZTWZVMIYIIVABD-UHFFFAOYSA-N
Synonyms: 118785-03-8, 4-[[[1-[3-[(2,3-Dihydro-1H-inden-5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl]carbonyl]amino]cyclohexanecarboxylic acid, 4-(((1-(3-((2,3-Dihydro-1H-inden-5-yl)oxy)-2-((2-methoxyethoxy)methyl)-3-oxopropyl)cyclopentyl)carbonyl)amino)cyclohexanecarboxylic acid, RefChem:286217, CHEMBL2062138, UK 79300, 3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester, 4-[[1-[3-(2,3-dihydro-1H-inden-5-yloxy)-2-(2-methoxyethoxymethyl)-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid, SCHEMBL392920, SCHEMBL5601069, SCHEMBL29494166, DTXSID00861274, BDBM50403562, Cyclohexanecarboxylic acid, 4-(((1-(3-((2,3-dihydro-1H-inden-5-yl)oxy)-2-((2-methoxyethoxy)methyl)-3-oxopropyl)cyclopentyl)carbonyl)amino)-, NS00015661, 4-(1-{3-[(2,3-Dihydro-1H-inden-5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl}cyclopentane-1-carboxamido)cyclohexane-1-carboxylic acid
Theoretical properties:
molecular_formula: C29H41NO7
molecular_weight: 515.6 g/mol
exact_mass: 515.28830265 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 13
heavy_atom_count: 37
topological_polar_surface_area: 111 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: The 2,3-dihydro-1<em>H</em>-inden-5-yl ester of the active enantiomer of candoxatrilat. Candoxatril is an orally active prodrug of candoxatrilat, a potent neutral endopeptidase (NEP, neprilysin) inhibitor used in the treatment of chronic heart failure.
wikipedia: The pheasant-tailed jacana (Hydrophasianus chirurgus) is a jacana in the monotypic genus Hydrophasianus. Like all other jacanas, they have elongated toes and nails that enable them to walk on floating vegetation in shallow lakes, their preferred habitat. They may also swim or wade in water reaching their body while foraging mainly for invertebrate prey. They are found in tropical Asia from Yemen in the west to the Philippines in the east and move seasonally in parts of their range. They are the only jacanas that migrate long distances and have different non-breeding and breeding plumages. The pheasant-tailed jacana forages by swimming or by walking on aquatic vegetation. Females are larger than males and are polyandrous, laying several clutches that are raised by different males in their harem.
Compound: 58-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-14-dione
SMILES: O=C1c2c(C(=O)C=C1[C@@H](O)CC=C(C)C)c(O)ccc2O
InChIKey: NEZONWMXZKDMKF-JTQLQIEISA-N
Synonyms: 58-dihydroxy-2-[(1S)-1-hydroxy-4-methylpent-3-enyl]naphthalene-14-dione, orb1689444, AS-83713, PD137692
Theoretical properties:
molecular_formula: C16H16O5
molecular_weight: 288.29 g/mol
exact_mass: 288.09977361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ALKANNIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Bisabolene
SMILES: C1(=C(CCC=C(C)C)C)CC=C(C)CC1
InChIKey: XBGUIVFBMBVUEG-UHFFFAOYSA-N
Synonyms: Bisabolene, 495-62-5, CYCLOHEXENE, 4-(1,5-DIMETHYL-4-HEXENYLIDENE)-1-METHYL-, 1-methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene, CHEBI:49237, Cyclohexene, 4-(1,5-dimethyl-4-hexen-1-ylidene)-1-methyl-, E6941S3U3Q, RefChem:197860, 2-Heptene, 2-methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-, CHEBI:49235, 207-805-8, 1-Methyl-4-(1,5-dimethyl-4-hexenylidene)-1-cyclohexene, 2-Methyl-6-(4-methyl-3-cyclohexen-1-ylidene)-2-heptene, gamma-Bisabolene, Limene, 4-(1,5-Dimethyl-4-hexen-1-ylidene)-1-methylcyclohexene, 1-Methyl-4-(6-methylhept-5-en-2-ylidene)cyclohex-1-ene, gamma Bisabolene, orb1705442, SCHEMBL1305371, DTXSID9052131, AKOS028108548, NS00100351, F87290, 4-(1,5-dimethylhex-4-enylidene)-1-methyl-cyclohexene, Q27121553, 1-methyl-4-(6-methylhept-5-en-2-ylidene) cyclohex-1-ene
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 0.850-0.858
solubility: Insoluble in water; soluble in oils
Descriptions:
wikipedia: Bisabolenes are a group of closely related natural chemical compounds which are classified as sesquiterpenes.  Bisabolenes are produced from farnesyl pyrophosphate (FPP) and are present in the essential oils of bisabol, and of a wide variety of other plants including cubeb, lemon, and oregano. Various derivates also function as pheromones in different insects, such as stink bugs and fruit flies. Bisabolenes are produced by several fungi, though their biological role in that group of organisms remains unclear.
Three isomers are known, α-, β-, and γ-bisabolene, which differ by the positions of the double bonds.
SMILES: O(c1c(O)ccc(c1)/C=C/C)C
InChIKey: BJIOGJUNALELMI-ONEGZZNKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>trans</i>-stereoisomer of isoeugenol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 13885-20-6
SMILES: O=C1C=C2C(=C3C(C4C(C(=O)CC4)(C)CC3)CC2)CC1
InChIKey: BHTWZQKERRCPRZ-UHFFFAOYSA-N
Synonyms: 13885-20-6, MFCD12546624, Oprea1_344766, SCHEMBL17302769, (11S,15S)-15-Methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-diene-5,14-dione, (S)-13-Methyl-1,6,7,8,11,12,13,14,15,16-decahydro-2H-cyclopenta[a]phenanthrene-3,17-dione, STK376404, AKOS005447843, AC-16147, DB-015049, NS00077460, ST50878560, Q5274944, 15-methyltetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-1,6-diene-5,14-dione
Theoretical properties:
molecular_formula: C18H22O2
molecular_weight: 270.4 g/mol
exact_mass: 270.161979940 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: John McVicar (21 March 1940 – 6 September 2022) was a British journalist and convicted one-time armed robber who escaped from prison.
SMILES: O(c1c(OC)ccc(c1)/C=C/C)C
InChIKey: NNWHUJCUHAELCL-SNAWJCMRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: METHYLISOEUGENOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 3,4-Dihydroxybenzaldehyde
SMILES: O=Cc1cc(O)c(O)cc1
InChIKey: IBGBGRVKPALMCQ-UHFFFAOYSA-N
Synonyms: 3,4-Dihydroxybenzaldehyde, Protocatechualdehyde, 139-85-5, PROTOCATECHUIC ALDEHYDE, Rancinamycin IV, 4-Formyl-1,2-dihydroxybenzene, 3,4-Dihydroxybenzenecarbonal, 4PVP2HCH4T, DTXSID4074512, CHEBI:50205, NSC-22961, GM-W03, RefChem:45419, DTXCID1034507, O HUI WHITE EXTREME CELLIGHT, 205-377-7, Benzaldehyde, 3,4-dihydroxy-, 3,4-dihydroxy-benzaldehyde, MFCD00003370, 4-Formyl-1,2-benzenediol, 3,4-dihydroxy benzaldehyde, protocatechuicaldehyde, 1,2-Dihydroxy-4-formylbenzene, NSC 22961, MLS000069606, 3,4-Dihydroxybenzaldehyde, 97%, SMR000059038, EINECS 205-377-7, UNII-4PVP2HCH4T, 3,4-Dihydroxybenzyl aldehyde, 134998-43-9, procatechualdehyde, protocatechaldehyde, pyrocatechualdehyde, H6N, procatechuic aldehyde, protocate chualdehyde, Tadalafil Impurity 5, FIPEXIDE_met006, PIRIBEDIL_met002, Opera_ID_356, Erlotinib Impurity 117, 3,4 dihydroxybenzaldehyde, Entacapone Impurity 102, 4,5-Dihydroxybenzaldehyde, 3, 4-Dihydroxybenzaldehyde, 3,4-DHBAOP, SCHEMBL36350, MLS001148401, SCHEMBL910546, Protocatechualdehyde (Standard), CHEMBL222021, MEGxm0_000158, orb1304618, orb3140915, SCHEMBL9056799, SCHEMBL27971220, SCHEMBL29349539, ACon1_001620, HY-N0295R, Nc 033, PROTOCATECHUALDEHYDE [MI], HMS2236H03, HMS3370F03, HMS6019J03, HY-N0295, NSC22961, DIHYDROXYBENZALDEHYDE, 3,4-, BBL010377, EBC-48058, s3952, SBB040269, STL146017, AKOS000119507, CCG-266142, CS-W009195, DB11268, FD09879, MSK158472-100A, PS-5533, NCGC00180319-01, AC-10830, AC-34922, BP-11465, SY001411, D0566, NS00015818, ST50202222, EN300-17568, 3,4-Dihydroxybenzaldehyde, analytical standard, D-3480, AR-360/40191185, F078190, Q411602, doi:10.14272/IBGBGRVKPALMCQ-UHFFFAOYSA-N.1, 3,4-Dihydroxybenzaldehyde, purum, >=97.0% (HPLC), Protocatechualdehyde(Discontinued,See C4X-1069117), Z56957508, 2-hydroxy-4-(hydroxymethylene)cyclohexa-2,5-dien-1-one, F2190-0614, 3,4-Dihydroxybenzaldehyde, Vetec(TM) reagent grade, 97%, Protocatechuic aldehyde Solution in Acetonitrile, 100ug/mL, InChI=1/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10
Theoretical properties:
molecular_formula: C7H6O3
molecular_weight: 138.12 g/mol
exact_mass: 138.031694049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.000116 [mmHg]
Descriptions:
pubchem: 3,4-dihydroxybenzaldehyde is a dihydroxybenzaldehyde.
chembl: PROTOCATECHUALDEHYDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3,4-Dihydroxybenzaldehyde, also known as protocatechuic aldehyde, is a phenolic aldehyde, a compound released from cork stoppers into wine. It is an isomer of 2,4-dihydroxybenzaldehyde.
This molecule can be used as a precursor in the vanillin synthesis by biotransformation by cell cultures of Capsicum frutescens, a type of Chili pepper. It is also found in the mushroom Phellinus linteus.
SMILES: O=C/C=C/c1cc(OC)c(O)cc1
InChIKey: DKZBBWMURDFHNE-NSCUHMNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and a methoxy group at position 3.
chembl: CONIFERYL ALDEHYDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Benzyltrimethylammonium hydroxide
SMILES: [OH-].[N+](Cc1ccccc1)(C)(C)C
InChIKey: NDKBVBUGCNGSJJ-UHFFFAOYSA-M
Synonyms: Benzyltrimethylammonium hydroxide, 100-85-6, Triton B, Trimethylbenzylammonium hydroxide, Benzyl trimethyl ammonium hydroxide, Sumquat 2311, Benzenemethanaminium, N,N,N-trimethyl-, hydroxide (1:1), Benzyltrimetylammonium hydroxide, Trimethyl benzylammonium hydroxide, N,N,N-Trimethylbenzenemethanaminium hydroxide, Ammonium, benzyltrimethyl-, hydroxide, Benzenemethanaminium, N,N,N-trimethyl-, hydroxide, DTXSID3044332, NSC-261034, BTMAH 40, 8P4488425W, DTXCID1024332, RefChem:119016, 202-895-5, N,N,N-Trimethyl-1-phenylmethanaminium hydroxide, Benzyl trimethylammonium hydroxide, benzyl(trimethyl)azanium;hydroxide, benzyltrimethyl ammonium hydroxide, n,n,n-trimethyl(phenyl)methanaminium hydroxide, trimethylbenzyl ammonium hydroxide, N-benzyltrimethylammonium hydroxide, MFCD00008281, Benzyltrimethylammonium Hydroxide (40% in Methanol), EINECS 202-895-5, Benzyltrimethylammonium Hydroxide (~35% wt % in H2O), NSC 261034, benzyltrimethylammoniumhydroxide, UNII-8P4488425W, SCHEMBL3139, benzyltrimethylazanium hydroxide, benzyl-trimethylammonium hyroxide, CHEMBL3188269, SCHEMBL10625392, benzyl-trimethylammonium hydroxide, benzyltrimethyl-ammonium hydroxide, benzyl(trimethyl)ammonium;hydroxide, benzyl-trimethyl-ammonium hydroxide, trimethyl benzyl ammonium hydroxide, trimethyl-benzyl-ammonium hydroxide, HY-Y0829, N-benzyltrimethyl-ammonium hydroxide, Tox21_300756, NSC261034, Triton B (40 wt. % in methanol), phenylmethyltrimethylammonium hydroxide, AKOS000121951, Benzyltrimethylammonium hydroxide solution, NCGC00257520-01, BP-20381, CAS-100-85-6, B0378, B0428, B0448, CS-0015806, NS00079088, Benzenemethanaminium,N,N-trimethyl-, hydroxide, Benzyltrimethylammonium Hydroxide 40% Methanol, WLN: 1K1 & 1 & 1R & Q, D72513, Benzyltrimethylammonium Hydroxide (10% in Water), Benzyltrimethylammonium Hydroxide (40% in Water), Benzyl trimethylammonium hydroxide(40% in methanol), Q4890825, F0001-0029, N,N,N-Trimethyl-1-phenylmethanaminium hydroxide(40% in methanol)
Theoretical properties:
molecular_formula: C10H17NO
molecular_weight: 167.25 g/mol
exact_mass: 167.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
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: Benzyltrimethylammonium hydroxide, also known as Triton B or trimethylbenzylammonium hydroxide, is a quaternary ammonium salt that functions as an organic base. It is usually handled as a solution in water or methanol. The compound is colourless, although the solutions often appear yellowish.  Commercial samples often have a distinctive fish-like odour, presumably due to the presence of trimethylamine via hydrolysis.
Compound: 3,4,5-TRIMETHOXYBENZOIC ACID
SMILES: O=C(O)c1cc(OC)c(OC)c(c1)OC
InChIKey: SJSOFNCYXJUNBT-UHFFFAOYSA-N
Synonyms: 3,4,5-TRIMETHOXYBENZOIC ACID, 118-41-2, Eudesmic acid, Gallic acid trimethyl ether, Trimethylgallic acid, Tri-O-methylgallic acid, Benzoic acid, 3,4,5-trimethoxy-, V5C9H0SC9F, NSC-2525, DTXSID3059472, CHEBI:454991, RefChem:90933, DTXCID3033432, 204-248-2, Veratric acid, 5-methoxy-, NSC 2525, MFCD00002501, 3,4,5-trimethoxy-benzoic acid, 5-methoxy-veratric acid, NSC2525, Trimethoprim EP Impurity J, 3,4,5-Trimethoxy Benzoic Acid, UNII-V5C9H0SC9F, Trimethylgallicacid, H5A, Trimebutine Imp. B (EP); Trimethoprim Imp. J (EP); 3,4,5-Trimethoxybenzoic Acid; Trimebutine Maleate Impurity B; Trimethoprim Impurity J, EINECS 204-248-2, Spectrum_000082, SpecPlus_000919, AI3-21153, Spectrum2_000791, Spectrum3_000260, Spectrum4_001625, Spectrum5_000409, EC 204-248-2, 3,5-Trimethoxybenzoic acid, SCHEMBL6592, Oprea1_180796, BSPBio_001680, CBDivE_013176, CBDivE_014084, KBioGR_002029, KBioSS_000502, MLS002207176, DivK1c_007015, SPBio_000922, Benzoic acid,4,5-trimethoxy-, CHEMBL377172, orb1310431, SCHEMBL4089388, 3,4,5 trimethoxy benzoic acid, BDBM92458, KBio1_001959, KBio2_000502, KBio2_003070, KBio2_005638, KBio3_001180, Eudesmic acid,Trimethylgallic Acid, HY-Y0084, STR02399, BBL009652, CCG-40169, EBC-14646, MSK167024, s3862, SBB058083, STK246307, AKOS000113542, AC-2858, FT28525, PS-7989, NCGC00179094-01, DA-78623, SMR000112093, ST097622, DB-347777, CS-0008360, NS00001871, TRIMETHOPRIM IMPURITY J [EP IMPURITY], EN300-19836, AE-641/30185043, F210798, Q3278222, TRIMEBUTINE MALEATE IMPURITY B [EP IMPURITY], 3,4,5-Trimethoxybenzoic acid, ReagentPlus(R), 99%, Trimebutine EP Impurity B/Trimethoprim EP Impurity J, F2191-0131, Z104475702, 3,4,5-Trimethoxybenzoic acid, Vetec(TM) reagent grade, 99%, 3,4,5-Trimethoxybenzoic Acid; Trimebutine EP Impurity B; Trimethoprim EP Impurity J, Trimethoprim Imp. J (EP), 3,4,5-Trimethoxybenzoic Acid,Trimebutine Imp. B (EP)
Theoretical properties:
molecular_formula: C10H12O5
molecular_weight: 212.20 g/mol
exact_mass: 212.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 65 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 171 - 172 °C
Descriptions:
pubchem: 3,4,5-trimethoxybenzoic acid is a benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents. It has a role as a plant metabolite, a human xenobiotic metabolite and a human urinary metabolite. It is a member of benzoic acids and a member of methoxybenzenes. It is functionally related to a benzoic acid. It is a conjugate acid of a 3,4,5-trimethoxybenzoate.
chebi: A benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents.
chembl: 3,4,5-TRIMETHOXYBENZOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Eudesmic acid is an O-methylated trihydroxybenzoic acid.
Compound: 4-Dimethylaminophenylpentazole
SMILES: n1nnn(n1)-c2ccc(N(C)C)cc2
InChIKey: OICBARXSRMXZPL-UHFFFAOYSA-N
Synonyms: 4-Dimethylaminophenylpentazole, 58402-54-3, N,N-Dimethyl-4-(1H-pentazol-1-yl)benzenamine, N,N-Dimethyl-4-(1H-pentazol-1-yl)aniline, C5ZCD4UV53, Benzenamine, N,N-dimethyl-4-(1H-pentazol-1-yl)-, SCHEMBL16241397, p-(dimethylamino)phenyl pentazole, DTXSID60632462, p-N,N-dimethylaminophenylpentazole, Pentazole, (p-dimethylaminophenyl)-, Dimethyl-(4-pentazol-1-yl-phenyl)-amine, Q4637137
Theoretical properties:
molecular_formula: C8H10N6
molecular_weight: 190.21 g/mol
exact_mass: 190.09669434 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 59.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-Dimethylaminophenylpentazole is an unstable, explosive compound that contains the rare pentazole ring, which is composed of five nitrogen atoms. The electron donating effect of the 4-dimethylamino substituent on the phenyl ring makes this compound one of the more stable of the phenylpentazoles. At room temperature, its chemical half-life is only a few hours, although storage is possible at cryogenic temperatures. The compound was first prepared in 1956 along with other substituted phenylpentazoles. Studies have been conducted on various other derivatives, though necessarily limited by the instability of these compounds. Some more highly substituted derivatives, such as 2,6-dihydroxy-4-dimethylaminophenylpentazole, are slightly more stable but conversely, more difficult to make. Current research has focused on forming transition metal complexes of these pentazole derivatives, as the pentazole ring should be stabilised by bonding to the metal centre.