JAZL/ChemGist-CHON huggingface dataset:
Compound: Medifoxamine
SMILES: O(c1ccccc1)C(Oc2ccccc2)CN(C)C
InChIKey: QNMGHBMGNRQPNL-UHFFFAOYSA-N
Synonyms: Medifoxamine, 32359-34-5, Medifoxamina, Medifoxaminum, (2,2-diphenoxyethyl)dimethylamine, KWU7C2A1NT, DTXSID80186078, RefChem:156232, DTXCID90108569, N06AX13, 251-011-4, N,N-Dimethyl-2,2-diphenoxyethanamine, (Dimethylamino)acetaldehyde diphenyl acetal, MFCD00865432, N,N-dimethyl-2,2-diphenoxy-ethanamine, Medifoxamine (INN), MEDIFOXAMINE [INN], Medifoxamine [INN:DCF], Medifoxaminum [INN-Latin], Medifoxamina [INN-Spanish], EINECS 251-011-4, UNII-KWU7C2A1NT, N,N-Dimethyl-2,2-diphenoxyethylamine, BRN 2054310, Ethanamine, N,N-dimethyl-2,2-diphenoxy-, Acetaldehyde, (dimethylamino)-, diphenyl acetal, MEDIFOXAMINE [MI], SCHEMBL49319, MEDIFOXAMINE [MART.], CHEMBL85231, MEDIFOXAMINE [WHO-DD], orb1703107, CHEBI:135061, QNMGHBMGNRQPNL-UHFFFAOYSA-N, EBC-26346, AKOS017343460, DB13219, DA-65315, MS-23630, N,N-Dimethyl-2,2-diphenoxyethan-1-amine, HY-119468, CS-0068451, NS00004307, D07341, G12702, EN300-18563740, Q544834
Theoretical properties:
molecular_formula: C16H19NO2
molecular_weight: 257.33 g/mol
exact_mass: 257.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 21.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Medifoxamine is an aromatic ether.
chembl: MEDIFOXAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Medifoxamine, previously sold under the brand names Clédial and Gerdaxyl, is an atypical antidepressant with additional anxiolytic properties acting via dopaminergic and serotonergic mechanisms which was formerly marketed in France and Spain, as well as Morocco. The drug was first introduced in France sometime around 1990. It was withdrawn from the market in 1999 (Morocco) and 2000 (France) following incidences of hepatotoxicity.
Compound: LY341495
SMILES: O=C(O)[C@@](N)([C@@H]1[C@@H](C(=O)O)C1)CC2c3c(Oc4c2cccc4)cccc3
InChIKey: VLZBRVJVCCNPRJ-KPHUOKFYSA-N
Synonyms: LY341495, LY 341495, LY-341495, AQ73SP6QSF, RefChem:925046, 201943-63-7, (1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropane-1-carboxylic acid, (2S)-2-AMINO-2-[(1S,2S)-2-CARBOXYCYCLOPROP-1-YL]-3-(XANTH-9-YL) PROPANOIC ACID, 2-[(1s,2s)-2-Carboxycyclopropyl]-3-(9h-Xanthen-9-Yl)-D-Alanine, CHEMBL432038, (1S,2S)-2-((S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl)cyclopropanecarboxylic acid, (1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]cyclopropanecarboxylic acid, 9H-Xanthene-9-propanoic acid, alpha-amino-alpha-[(1S,2S)-2-carboxycyclopropyl]-, (alphaS)-, Z99, SCHEMBL481153, GTPL1378, GTPL1399, orb1707035, SCHEMBL29389814, CHEBI:93224, DTXSID50942264, HMS3267B15, BDBM50062522, EX-A11864, HB0394, AKOS024456466, CS-0343, FA65069, (1S,2S)-2-((S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl)cyclopropane-1-carboxylic acid, NCGC00025041-02, [3H]LY341495, HY-70059, MS-25484, LY-341,495, SR-01000597370, Q6460424, SR-01000597370-1, BRD-K69763916-001-01-7, [3H]alpha-9'-xantheylmethyl-2-(carboxycyclopropyl)glycine, (1S,2S)-2-[(S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)-ethyl]-cyclopropanecarboxylic acid, (1S,2S)-2-[1-Amino-1-carboxy-2-(9H-xanthen-9-yl)-ethyl]-cyclopropanecarboxylic acid, (2S)-2-Amino-2-[(1S,2S)-2-carboxycy cloprop-1-yl]-3-(xanth-9-yl) propanoic acid, (alphaS)-alpha-Amino-alpha-[(1S,2S)-2-carboxycyclopropyl]-9H-xanthene-9-propanoic acid, (S)-2-[(S)-1-Amino-1-carboxy-2-(9H-xanthen-9-yl)-ethyl]-cyclopropanecarboxylic acid, 2-[1-Amino-1-carboxy-2-(9H-xanthen-9-yl)-ethyl]-cyclopropanecarboxylic acid(LY341495), 9H-Xanthene-9-propanoic acid, |A-amino-|A-[(1S,2S)-2-carboxycyclopropyl]-, (|AS)-, (1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-cyclopropanecarboxylic acid
Theoretical properties:
molecular_formula: C20H19NO5
molecular_weight: 353.4 g/mol
exact_mass: 353.12632271 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 26
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-1-cyclopropanecarboxylic acid is a member of xanthenes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: LY-341495 is a research drug developed by the pharmaceutical company Eli Lilly, which acts as a potent and selective orthosteric antagonist for the group II metabotropic glutamate receptors (mGluR2/3).
It is used in scientific research in several different areas, showing antidepressant effects in animal models, increasing the behavioural effects of hallucinogenic drugs in animal tests, and increasing the analgesic effects of μ-opioid agonists, as well as modulating dopamine receptor function.
The 1-fluorocyclopropane analog has a superior pharmacokinetic profile and similar mGluR2/3 affinity, and making a prodrug from this with the heptyl ester increases bioavailability still further.
Compound: Gossypetin
SMILES: O=c1c(O)c(oc2c1c(O)cc(c2O)O)-c3cc(O)c(O)cc3
InChIKey: YRRAGUMVDQQZIY-UHFFFAOYSA-N
Synonyms: Gossypetin, 489-35-0, Articulatidin, Equisporol, 3,5,7,8,3',4'-Hexahydroxyflavone, 3,3',4',5,7,8-Hexahydroxyflavone, 2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxychromen-4-one, 8-hydroxyquercetin, SET4M23ZTM, 2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-, CHEBI:16400, DTXSID50197631, RefChem:37676, DTXCID10120122, UNII-SET4M23ZTM, MFCD00017680, CHEMBL253570, 2-(3,4-dihydroxyphenyl)-3,5,7,8-tetrahydroxy-chromen-4-one, BSPBio_002552, SCHEMBL157033, SPECTRUM1505143, orb1684559, SCHEMBL29419067, SCHEMBL29929428, BDBM26655, GLXC-06243, LMPK12113231, AKOS024283047, AT33743, CCG-231029, FH46598, NCGC00096031-01, NCGC00096031-02, NCGC00178604-01, BP-10444, MS-24692, ST059622, DB-051591, HY-119917, C.I.-75750, CS-0078364, C04109, Gossypetin,3,3',4',5,7,8-Hexahydroxyflavone, FLAVONE, 3,3',4',5,7,8-HEXAHYDROXY-, SR-05000002577, Q3036428, SR-05000002577-1, BRD-K06692906-001-01-6, 2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-chromen-4-one #, 2-(3,4-Dihydroxyphenyl)-3,5,7,8-tetrahydroxy-4H-1-benzopyran-4-one
Theoretical properties:
molecular_formula: C15H10O8
molecular_weight: 318.23 g/mol
exact_mass: 318.03756727 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 148 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Gossypetin is a hexahydroxyflavone having the hydroxy groups placed at the 3-, 3'-, 4'-, 5- 7- and 8-positions. It has a role as a plant metabolite. It is a hexahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a gossypetin-3-olate and a gossypetin(1-).
chebi: A hexahydroxyflavone having the hydroxy groups placed at the 3-, 3'-, 4'-, 5- 7- and 8-positions.
chembl: GOSSYPETIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Gossypetin, also known as 3,5,7,8,3',4'-hexahydroxyflavone, is a flavonol, a type of flavonoid. It has been isolated from the flowers and the calyx of Hibiscus sabdariffa (roselle) and exhibits a strong antibacterial activity. The compound has also been found to act as an antagonist of TrkB. Gossypetin has radioprotective activity.
The enzyme 8-hydroxyquercetin 8-O-methyltransferase uses S-adenosyl methionine and gossypetin to produce S-adenosylhomocysteine and 3,5,7,3',4'-pentahydroxy-8-methoxyflavone.
In 2022, a study in an animal model using intragastric administration suggested that the flavonoid gossypetin facilitated the clearance of beta-amyloid in the brain and is a promising target for the study of treatments for Alzheimer's Disease by enhancing microglial phagocytic activity against Aβ.
Compound: BU-48
SMILES: O1c2c(O)ccc3c2[C@@]45[C@@H]1[C@@]6(OC)C=C[C@]4([C@H](N(CC7CC7)CC5)C3)[C@H]8[C@@H]6[C@@H](O)CCC8
InChIKey: LMFRYUPWVALVRA-QDFTYCMYSA-N
Synonyms: BU-48, DTXSID701018241, BU48 cpd, RefChem:917682, BU 48, DTXCID801476476, (1R,4aS,9aR,10R,10aR,11S,14aR,14bS)-2-(Cyclopropylmethyl)-10-methoxy-1,2,3,4,9a,10,10a,11,12,13,14,14a-dodecahydro-10,14b-etheno-1,5-methano[1]benzofuro[3,2-e]benzo[h]isoquinoline-8,11-diol
Theoretical properties:
molecular_formula: C27H33NO4
molecular_weight: 435.6 g/mol
exact_mass: 435.24095853 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 32
topological_polar_surface_area: 62.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: BU-48 is a drug that is used in scientific research. It is from the oripavine family, related to better-known drugs such as etorphine and buprenorphine. 
The parent compound from which BU-48 was derived (with N-methyl rather than methylcyclopropyl on the nitrogen and lacking the aliphatic hydroxyl group) is a powerful μ-opioid agonist 1000 times more potent than morphine, but in contrast BU-48 has only weak analgesic effects and instead acts primarily as a δ-opioid agonist. Its main effects are to produce convulsions, but it may also have antidepressant effects.
Compound: 4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
SMILES: O=C(N(CC)CC)c1ccc(C(N2C(CN(Cc3ccccc3)C(C2)C)C)c4cc(O)ccc4)cc1
InChIKey: PQMGDEIHRXQPCQ-UHFFFAOYSA-N
Synonyms: 4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide, SCHEMBL29457725, DTXSID501018407, Q5205930, 4-[(4-benzyl-2,5-dimethylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
Theoretical properties:
molecular_formula: C31H39N3O2
molecular_weight: 485.7 g/mol
exact_mass: 485.30422750 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 36
topological_polar_surface_area: 47 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: N-Phenethyl-14-ethoxymetopon
SMILES: O=C1[C@@]2(Oc3c(O)ccc4c3[C@]25[C@](OCC)([C@H](N(CCc6ccccc6)CC5)C4)CC1)C
InChIKey: YNNFSTLAUJEYHI-NVSKSXHLSA-N
Synonyms: N-Phenethyl-14-ethoxymetopon, CHEMBL607406, SCHEMBL29791212, DTXSID201018234, Q6951394, 14-Ethoxy-3-hydroxy-5beta-methyl-17-(2-phenylethyl)-4,5-epoxymorphinan-6-one
Theoretical properties:
molecular_formula: C27H31NO4
molecular_weight: 433.5 g/mol
exact_mass: 433.22530847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 32
topological_polar_surface_area: 59 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: N-Phenethyl-14-ethoxymetopon is a drug that is a derivative of metopon. It is a potent analgesic, around 60 times stronger than morphine and produces significantly less constipation.
N-Phenethyl-14-ethoxymetopon acts as an agonist at both μ- and δ-opioid receptors, with a Ki of 0.16 nM at μ and 3.14 nM at δ.
SMILES: O=C(OC)/C=C/C(=O)OC
InChIKey: LDCRTTXIJACKKU-ONEGZZNKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An enoate ester resulting from the formal condensation of both carboxy groups of fumaric acid with methanol. Used for treatment of adults with relapsing forms of multiple sclerosis.
chembl: DIMETHYL FUMARATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: 3-METHYLPYRIDINE
SMILES: n1cc(ccc1)C
InChIKey: ITQTTZVARXURQS-UHFFFAOYSA-N
Synonyms: 3-METHYLPYRIDINE, 3-Picoline, 108-99-6, beta-Picoline, Pyridine, 3-methyl-, m-Picoline, m-Methylpyridine, beta-Methylpyridine, DTXSID9021897, B083J4KF7F, NSC-18251, DTXCID201897, CHEBI:39922, RefChem:29989, 203-636-9, .beta.-Picoline, .beta.-Methylpyridine, MFCD00006402, NSC 18251, 3-Mepy, B-Picoline, 3-Methyl pyridine, meta-Methylpyridine, CAS-108-99-6, CCRIS 1722, HSDB 4254, EINECS 203-636-9, UNII-B083J4KF7F, 3-methypyridine, AI3-24110, 5-methylpyridine, 3-methyl pyridin, 3-methyl-pyridine, 3-Methylpyridine, 99%, EC 203-636-9, METHYLPYRIDINE, 3-, NCIOpen2_004641, SCHEMBL10530, SCHEMBL27655, SCHEMBL52568, SCHEMBL53381, SCHEMBL61474, MLS001065607, CHEMBL15722, SCHEMBL119842, SCHEMBL446960, .BETA.-PICOLINE [MI], SCHEMBL1287834, SCHEMBL1388784, SCHEMBL1977789, SCHEMBL2250475, SCHEMBL2250918, SCHEMBL2256289, SCHEMBL3363823, SCHEMBL9902058, SCHEMBL9902630, SCHEMBL9902964, SCHEMBL9903094, 3-Picoline, analytical standard, .BETA.-PICOLINE [IARC], 3-METHYLPYRIDINE [HSDB], 3-Methylpyridine, >=99.5%, SCHEMBL29361018, MSK1678, HMS3039L05, NSC18251, Tox21_201966, Tox21_303001, EBC-47529, STL282747, AKOS000119862, DB01996, FM02830, NCGC00091447-01, NCGC00091447-02, NCGC00256559-01, NCGC00259515-01, PD008234, SMR000568465, DB-016018, m-Picoline [UN2313]  [Flammable liquid], NS00002252, P0416, EN300-19742, 3-Methylpyridine(Discontinued,See C4X-190744), F235657, Q2697560, F0001-0187, Z104475010, InChI=1/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H, 5HS
Theoretical properties:
molecular_formula: C6H7N
molecular_weight: 93.13 g/mol
exact_mass: 93.057849228 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 12.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Sweetish, not unpleasant odor
boiling_point: 290 to 291 °F at 760 mmHg (NTP, 1992)
melting_point: -0.9 °F (NTP, 1992)
density: 0.957 (USCG, 1999) - Less dense than water; will float
solubility: Very soluble (NTP, 1992)
flash_point: 97 °F (NTP, 1992)
vapor_pressure: 6.05 [mmHg]
Descriptions:
pubchem: 3-methylpyridine is a methylpyridine that is pyridine substituted by a methyl group at position 3.
chebi: A methylpyridine that is pyridine substituted by a methyl group at position 3.
chembl: 3-METHYLPYRIDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Methylpyridine or 3-picoline, is an organic compound with formula 3-CH3C5H4N. It is one of three positional isomers of methylpyridine, whose structures vary according to where the methyl group is attached around the pyridine ring. This colorless liquid is a precursor to pyridine derivatives that have applications in the pharmaceutical and agricultural industries.  Like pyridine, 3-methylpyridine is a colorless liquid with a strong odor and is classified as a weak base.
Compound: 1-Phenylethyl propionate
SMILES: O=C(OC(c1ccccc1)C)CC
InChIKey: WCIQNYOXLZQQMU-UHFFFAOYSA-N
Synonyms: 1-Phenylethyl propionate, 120-45-6, Styralyl propionate, Methylphenylcarbinyl propionate, alpha-Methylbenzyl propionate, FEMA No. 2689, Benzenemethanol, alpha-methyl-, propanoate, J5A62A7WWF, BENZYL ALCOHOL, alpha-METHYL-, PROPIONATE, DTXSID9047091, NSC-406571, DTXCID7027091, RefChem:435710, 204-397-3, 1-phenylethyl propanoate, Styrallyl propionate, Phenylmethylcarbinyl propionate, Styrolyl propionate, alpha-Methylbenzyl propanoate, 1-Phenyl-1-ethyl propionate, alpha-Methylbenzenemethanol propanoate, alpha-Methylbenzyl alcohol, propionate, Benzenemethanol, alpha-methyl-, 1-propanoate, NSC 406571, .alpha.-Methylbenzyl propionate, Propionic acid, alpha-methylbenzyl ester, Benzenemethanol, .alpha.-methyl-, propanoate, MFCD00009305, Benzenemethanol, |A-methyl-, 1-propanoate, Benzyl alcohol, .alpha.-methyl-, propionate, EINECS 204-397-3, UNII-J5A62A7WWF, BRN 1948418, styrolylpropionat, AI3-04100, 1-phenylethylpropionate, 3-06-00-01680 (Beilstein Handbook Reference), SCHEMBL538486, .alpha.-Methylbenzyl propanoate, orb2942345, SCHEMBL6966049, SCHEMBL6966052, CHEMBL3185936, SCHEMBL27540764, FEMA 2689, CHEBI:173831, propionic acid 1-phenyl-ethyl ester, Tox21_302346, NSC406571, AKOS015912978, CS-W017314, HY-W016598, benzenemethanol, alpha-methyl-propanoate, (+/-)-1-PHENYLETHYL PROPIONATE, .alpha.-Methylbenzyl alcohol, propionate, NCGC00256024-01, alpha-Methylbenzyl propionate, >98%, FG, AS-64763, CAS-120-45-6, Propionic acid, .alpha.-methylbenzyl ester, 1-PHENYLETHANOL PROPIONIC ACID ESTER, NS00013193, ST50405476, .ALPHA.-METHYLBENZYL PROPIONATE [FHFI], Benzenemethanol, .alpha.-methyl-, 1-propanoate, F546277, Q27891219
Theoretical properties:
molecular_formula: C11H14O2
molecular_weight: 178.23 g/mol
exact_mass: 178.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 91.00 to 92.00 °C. @ 5.00 mm Hg
density: 1.002-1.009
solubility: insoluble in water; soluble in organic solvents, oils
Descriptions:
pubchem: 1-Phenylethyl propanoate is a carboxylic ester. It is functionally related to a benzyl alcohol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Phenethyl propionate, also known as phenethyl propanoate or phenylethyl propionate, is the ester of phenethyl alcohol and propionic acid.  It can be found in peanuts.
It has shown antifungal activity and was tested as a pesticide.  It is used in some preparations used in the management of bed bugs and in other pesticide products. In the U.S it is considered a "minimal risk pesticide" and can be used as a pesticide without any registration.
Compound: 2-hydroxyglutaric acid
SMILES: O=C(O)C(O)CCC(=O)O
InChIKey: HWXBTNAVRSUOJR-UHFFFAOYSA-N
Synonyms: 2-hydroxyglutaric acid, 2889-31-8, 2-hydroxyglutarate, alpha-hydroxyglutarate, Pentanedioic acid, 2-hydroxy-, 2-oxidanylpentanedioic acid, CHEBI:17084, 2-Hydroxy-pentanedioic acid, RefChem:905494, (+-)-2-Hydroxyglutaric acid, CHEBI:132941, 2-hydroxypentanedioic acid, alpha-Hydroxyglutaric acid, 2,3-Dideoxypentaric acid, Glutaric acid, 2-hydroxy-, RS4M3UYS95, (+/-)-2-Hydroxyglutaric acid, CHEMBL4870693, 2-Hydroxyglutaric acid disodium salt, 2-hydroxypentanedioicacid, hydroxyglutaric acid, DL-2-Hydroxyglutaric, ?-Hydroxyglutaric Acid, UNII-RS4M3UYS95, SCHEMBL7509, 2-HG, orb1693579, DL-2-HYDROXYGLUTARIC ACID, DTXSID40864360, HWXBTNAVRSUOJR-UHFFFAOYSA-N, GLXC-22356, NAA09547, BDBM50570892, LMFA01050483, AKOS006373038, HY-113038B, Pentanedioic acid, 2-hydroxy- (9CI), SB45575, DA-59339, 2-HYDROXYGLUTARIC ACID, (+/-)-, DB-261219, CS-0145757, NS00122107, Glutaric acid, 2-hydroxy- (6CI,7CI,8CI), C02630, EN300-297558, Q209412
Theoretical properties:
molecular_formula: C5H8O5
molecular_weight: 148.11 g/mol
exact_mass: 148.03717335 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-hydroxyglutaric acid is a 2-hydroxydicarboxylic acid that is glutaric acid in which one hydrogen alpha- to a carboxylic acid group is substituted by a hydroxy group. It has a role as a metabolite and a mouse metabolite. It is a dicarboxylic fatty acid and a 2-hydroxydicarboxylic acid. It is functionally related to a glutaric acid. It is a conjugate acid of a 2-hydroxyglutarate and a 2-hydroxyglutarate(1-).
chebi: A 2-hydroxydicarboxylic acid that is glutaric acid in which one hydrogen α- to a carboxylic acid group is substituted by a hydroxy group.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: α-Hydroxyglutaric acid (2-hydroxyglutaric acid) is an alpha hydroxy acid form of glutaric acid.
SMILES: O=C(O)[C@]1(O[C@@H]([C@@H](NC(=O)C)[C@@H](C1)O)[C@@H](O)[C@@H](O)CO)CO[C@@H]2[C@H](O[C@H]3O[C@H]([C@@H](O)[C@H]([C@@H]3NC(=O)C)O)CO)[C@@H](O[C@@H]([C@H]2O)O[C@@H]4[C@@H](O)[C@H](O)[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)O[C@H]4CO)CO
InChIKey: USMMPBVNWHAJBE-YMEOXFOQSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 2,3-Dihydroxybenzoic acid
SMILES: O=C(O)c1c(O)c(O)ccc1
InChIKey: GLDQAMYCGOIJDV-UHFFFAOYSA-N
Synonyms: 2,3-Dihydroxybenzoic acid, 303-38-8, Pyrocatechuic acid, o-Pyrocatechuic acid, Benzoic acid, 2,3-dihydroxy-, 3-Hydroxysalicylic acid, 2-Pyrocatechuic acid, DHBA, DOBK, Catecholcarboxylic acid, 2,3-DIHYDROXY-BENZOIC ACID, 2,3 DHB, 2,3-dihydroxy benzoic acid, 70D5FBB392, NSC-27435, CHEBI:18026, DTXSID70858712, RefChem:908646, DTXCID60809455, 2-carboxy-6-hydroxybenzen-1-olate, 206-139-5, 2,3-Dihydroxybenzoicacid, dihydroxybenzoic acid, MFCD00002446, Catechol-3-carboxylic acid, 27138-57-4, 2,3-DIHDROXYBENZOIC ACID, Benzoic acid, dihydroxy-, EINECS 206-139-5, NSC 27435, BRN 2209117, Pyrocatechuate, UNII-70D5FBB392, o-Pyrocatechuate, Catecholcarboxylate, 1l6m, 3tf6, 3u0d, Spectrum2_001086, Spectrum3_001819, 23-Dihydroxybenzoic Acid, 2-3-dihydroxybenzoic acid, Benzoic acid,3-dihydroxy-, 2,3 Dihydroxy-benzoic acid, 2,3-Dihydroxybenzoate, IV, CHEMBL1432, SCHEMBL37458, BSPBio_003437, 4-10-00-01414 (Beilstein Handbook Reference), MLS001066375, SPBio_001132, Pyrocatechol-3-carboxylic Acid, orb1302548, SCHEMBL3837541, SCHEMBL3837543, SCHEMBL5468565, SCHEMBL8768214, SCHEMBL29362091, BDBM92456, KBio3_002940, 2,3-Dihydroxybenzoic acid, 99%, HMS2231J14, HMS3369A12, KUC106698N, HY-Y0202, NSC27435, CCG-40337, EBC-48156, SBB008367, AKOS009156763, MSK2066-1000M, AC-2985, CS-W019844, DB01672, FD00785, PS-3013, SDCCGMLS-0066859.P001, NCGC00178064-01, NCGC00178064-03, BP-12659, KSC-11-207-9, SMR000471836, SY003494, DB-027090, NS00009040, S4946, ST45028975, 1,2-DIHYDROXYBENZENE-3-CARBOXYLIC ACID, C00196, EN300-112276, F092005, SR-01000761414, Q2823200, SR-01000761414-2, Z367679198, 2,3-Dihydroxybenzoic acid Solution in Methanol, 1000ug/mL, 2,3-Dihydroxybenzoic acid;Catecholcarboxylic acid;NSC 27435, FF124556-A828-490B-B324-9AE859B695FA, InChI=1/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11
Theoretical properties:
molecular_formula: C7H6O4
molecular_weight: 154.12 g/mol
exact_mass: 154.02660867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.0000021 [mmHg]
Descriptions:
pubchem: 2,3-dihydroxybenzoic acid is a dihydroxybenzoic acid that is benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in Phyllanthus acidus and in the aquatic fern Salvinia molesta. It has a role as a plant metabolite and a human xenobiotic metabolite. It is functionally related to a benzoic acid. It is a conjugate acid of a 2,3-dihydroxybenzoate.
chebi: A dihydroxybenzoic acid that is  benzoic acid substituted by hydroxy groups at positions 2 and 3. It occurs naturally in <em>Phyllanthus acidus</em> and in the aquatic fern <em>Salvinia molesta</em>.
chembl: 2,3-DIHYDROXYBENZOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,3-Dihydroxybenzoic acid is a dihydroxybenzoic acid, a type of organic compound. It occurs naturally in various plants, bacteria, and fungi.