JAZL/ChemGist-CHON huggingface dataset:
Compound: HA-966
SMILES: O=C1N(O)CCC1N
InChIKey: HCKUBNLZMKAEIN-UHFFFAOYSA-N
Synonyms: HA-966, 2-Pyrrolidinone, 3-amino-1-hydroxy-, 1-Hydroxy-3-amino-2-pyrrolidone, 3-Amino-1-hydroxy-2-pyrrolidinone, UNII-F2JLV9220T, 3-AMINO-1-HYDROXY-2-PYRROLIDONE, DTXSID90905333, RefChem:75978, DTXCID901334437, (+-)-HA-966, 1-hydroxy-3-amino-2-pyrrolidone hydrochloride, HA-966, (+-)-, 634-468-8, 3-amino-1-hydroxypyrrolidin-2-one, 1003-51-6, 3-Amino-1-hydroxy-pyrrolidin-2-one, (+/-)-HA-966, MFCD00069208, CHEMBL351464, F2JLV9220T, 2-Pyrrolidinone,3-amino-1-hydroxy-,(3R)-, 2-Pyrrolidinone,3-amino-1-hydroxy-,(3S)-, dl-1-hydroxy-3-amino-2-pyrrolidinone, (+/-)-3-Amino-1-hydroxy-2-pyrrolidone, 3-amino-1-hydroxypyrrolidone, SCHEMBL253915, HMS3260K10, 1-hydroxy-3-aminopyrrolidin-2-one, (y)-HA-966, ( inverted question mark)-HA-966, Tox21_500134, BDBM50212605, 1-hydroxy-3-amino-pyrrolidine-2-one, AKOS006272122, AB02803, CCG-204229, LP00134, SDCCGSBI-0050122.P002, NCGC00015111-02, NCGC00015111-03, NCGC00015111-04, NCGC00093624-01, NCGC00093624-02, NCGC00260819-01, 70996-07-5, SY198052, DB-013526, (?)-HA-966, CS-0200048, EU-0100134, A 9699, EN300-219911, F634671, HA-966, (+/-)-, SR-01000075418, Q5628879, SR-01000075418-1, ( inverted question mark)-3-Amino-1-hydroxy-2-pyrrolidone
Theoretical properties:
molecular_formula: C4H8N2O2
molecular_weight: 116.12 g/mol
exact_mass: 116.058577502 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 66.6 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: HA-966 or (±)-3-amino-1-hydroxy-pyrrolidin-2-one is a molecule used in scientific research as a glycine receptor and NMDA receptor antagonist / low efficacy partial agonist. It has neuroprotective and anticonvulsant, anxiolytic, antinociceptive and sedative / hypnotic effects in animal models. Pilot human clinical trials in the early 1960s showed that HA-966 appeared to benefit patients with tremors of extrapyramidal origin.
The two enantiomers of HA-966 have differing pharmacological activity. The glycine/N-methyl-D-aspartate receptor antagonist activity is specific to the (R)-(+)-enantiomer, whereas the sedative and ataxic effects are specific to the (S)-(-)-enantiomer.
(R)-(+)-HA-966 did not induce drug-appropriate responding in animals trained to discriminate phencyclidine (PCP) from saline, suggesting that the glycine receptor ligand (R)-(+)-HA-966 has a significantly different behavioral profile than drugs affecting the ion channel of the NMDA receptor complex.
(S)-(-)-HA-966 has been described as a "γ-hydroxybutyric acid (GHB)-like agent" and a "potent y-butyrolactone-like sedative", but it shows no affinity for the GABAB receptor (GABABR).
HA-966 is structurally a cyclized derivative of norvaline hydroxamate.
Compound: Liquiritigenin
SMILES: O=C1c2c(O[C@@H](C1)c3ccc(O)cc3)cc(O)cc2
InChIKey: FURUXTVZLHCCNA-AWEZNQCLSA-N
Synonyms: Liquiritigenin, 578-86-9, (2S)-liquiritigenin, 7,4'-Dihydroxyflavanone, (-)-liquiritigenin, (2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one, T194LKP9W6, (2S)-7-Hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one, CHEBI:28777, DTXSID90206493, 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (2S)-, 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-, (S)-, RefChem:41450, DTXCID90128984, (S)-7-Hydroxy-2-(4-hydroxyphenyl)chroman-4-one, 5-DEOXYFLAVANONE, LIQUIRTIGENIN, MFCD00287289, (S)-liquiritigenin, 7-hydroxy-2-(4-hydroxy-phenyl)-chroman-4-one, CHEMBL252642, 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-,(2S)-, (-)-(2s)-7,4'-dihydroxyflavanone, (2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one, (2S)-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one, DFV, Menerba, liquiritigen, liquoritigenin, UNII-T194LKP9W6, MF101, (2S)-7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one, SCHEMBL74552, GTPL8899, orb1304323, orb2281175, orb3139866, SCHEMBL29552383, FURUXTVZLHCCNA-AWEZNQCLSA-N, GLXC-13419, HY-N0377, BDBM50241408, FLAVANONE, 4',7-DIHYDROXY-, LMPK12140061, MF-101, MSK168285, s3929, STL578166, Liquiritigenin, >=97.0% (HPLC), AKOS015903151, CCG-267019, CS-6977, DB03601, EBC-615657, NCGC00370972-01, AC-33949, AS-18739, DA-65004, FD156995, SY076300, NS00068445, C09762, F319862, Q6557526, BRD-K34328244-001-01-4
Theoretical properties:
molecular_formula: C15H12O4
molecular_weight: 256.25 g/mol
exact_mass: 256.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 19
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 203 - 205 °C
Descriptions:
pubchem: Liquiritigenin is a dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions. Isolated from the root of Glycyrrhizae uralensis, it is a selective agonist for oestrogen receptor beta. It has a role as a hormone agonist and a plant metabolite.
chebi: A dihydroxyflavanone compound having the two hydroxy substituents at the 4'- and 7-positions. Isolated from the root of <em>Glycyrrhizae uralensis</em>, it is a selective agonist for oestrogen receptor β.
chembl: LIQUIRTIGENIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Liquiritigenin is a flavanone that was isolated from Glycyrrhiza uralensis, and is found in a variety of plants of the Glycyrrhiza genus, including Glycyrrhiza glabra (licorice). It is an estrogenic compound which acts as a selective agonist of the ERβ subtype of the estrogen receptor (ER), though it is also reported to act as an ERα partial agonist at sufficient concentrations. It also has a choleretic effect.
Liquiritigenin,NADPH:oxygen oxidoreductase (hydroxylating, aryl migration) is an enzyme that uses liquiritigenin, O2, NADPH and H+ to produce 2,7,4'-trihydroxyisoflavanone, H2O, and NADP+.
Compound: Lactonitrile
SMILES: OC(C#N)C
InChIKey: WOFDVDFSGLBFAC-UHFFFAOYSA-N
Synonyms: Lactonitrile, 2-HYDROXYPROPANENITRILE, 2-Hydroxypropionitrile, 78-97-7, Propanenitrile, 2-hydroxy-, Acetocyanohydrin, Acetaldehyde, cyanohydrin, Propionitrile, 2-hydroxy-, Acetaldehyde cyanohydrin, Laktonitril, Ethylidene cyanohydrin, alpha-Hydroxypropionitrile, (1)-2-Hydroxypropiononitrile, SJ38QDA188, DTXSID6025432, NSC-7764, DTXCID005432, RefChem:152082, 201-163-2, 255-852-8, DL-Lactonitrile, 42492-95-5, 2-Hydroxypropannitril, NSC 7764, .alpha.-Hydroxypropionitrile, MFCD00004507, Laktonitril [Czech], (S)-lactonitrile, 2-Hydroxypropannitril [Czech], CCRIS 6048, HSDB 5225, (r)-2-hydroxypropanenitrile, EINECS 201-163-2, EINECS 255-852-8, acetocyanhydrin, BRN 0605366, UNII-SJ38QDA188, acetocyanhydrine, AI3-24276, (RS)-lactonitrile, (+/-)-lactonitrile, 2-hydroxy-propionitrile, 2-hydroxy-propanenitrile, EC 201-163-2, WLN: QY1&CN, SCHEMBL83084, 3-03-00-00451 (Beilstein Handbook Reference), SCHEMBL243815, SCHEMBL2401502, SCHEMBL6593530, CHEMBL3559764, NSC7764, ALBB-027949, Tox21_303777, DL-Lactonitrile, >=97.0% (T), 2-HYDROXYPROPANENITRILE [HSDB], AKOS009159265, CAS-78-97-7, NCGC00357069-01, 2-HYDROXYPROPIONITRILE, (+/-)-, FH135171, LS-09700, 2-HYDROXYPROPANENITRILE, (+/-)-, NS00006942, EN300-115340, H43786, Q6469032
Theoretical properties:
molecular_formula: C3H5NO
molecular_weight: 71.08 g/mol
exact_mass: 71.037113783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 44 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: YELLOW LIQUID
color: YELLOW LIQUID
boiling_point: 360 to 363 °F at 760 mmHg Slight decomposition (EPA, 1998)
melting_point: -40 °F (EPA, 1998)
density: 0.9877 at 68 °F (EPA, 1998) - Less dense than water; will float
solubility: greater than or equal to 100 mg/mL at 73 °F (NTP, 1992)
flash_point: 170 °F (EPA, 1998)
vapor_pressure: 10 mmHg at 165.2 °F (EPA, 1998)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Lactonitrile is the organic compound with the formula CH3CH(OH)CN.  It is an intermediate in the industrial production of ethyl lactate and lactic acid.  It is the cyanohydrin of acetaldehyde.  It is a colorless liquid, although degraded samples can appear yellow.
Compound: METHACRYLIC ANHYDRIDE
SMILES: O=C(OC(=O)C(=C)C)C(=C)C
InChIKey: DCUFMVPCXCSVNP-UHFFFAOYSA-N
Synonyms: METHACRYLIC ANHYDRIDE, Methacrylic acid anhydride, Methacryloyl anhydride, 2-Methyl-2-propenoic acid anhydride, 2-Propenoic acid, 2-methyl-, anhydride, HSDB 6407, EINECS 212-084-8, NSC 24159, UNII-N2RJR03340, BRN 1761982, N2RJR03340, NSC-24159, DTXSID60862404, 2-Propenoic acid, 2-methyl-, 1,1'-anhydride, EC 212-084-8, 4-02-00-01537 (Beilstein Handbook Reference), METHACRYLIC ANHYDRIDE [HSDB], BIS(METHACRYLIC ACID) ANHYDRIDE, RefChem:156841, 2Methyl2propenoic acid anhydride, DTXCID80811176, 2Propenoic acid, 2methyl, anhydride, 212-084-8, DCUFMVPCXCSVNP-UHFFFAOYSA-N, 760-93-0, 2-methylprop-2-enoyl 2-methylprop-2-enoate, MFCD00008586, 25300-99-6, Methacrylic Anhydride [stabilized with 1,1,3-Tris(3-tert-butyl-4-hydroxy-6-methylphenyl)butane], dimethacrylic anhydride, Methacrylic anhydride(3.0 cp(20 degrees c)), 2-methylacrylic anhydride, Bis(methacrylic acid) anhydride; Dimethacrylic acid anhydride; Methacrylic acid anhydride; Methacryloyl anhydride, methylacrylic acid anhydride, 1-Methylacrylic anhydride #, SCHEMBL15963, orb1905861, 2-Methylprop-2-enoic anhydride, Methacrylic Anhydride (>90%), AAA76093, NSC24159, AKOS009029007, LS-13428, M3139, NS00002060, EN300-19247, D78220, F791500, Q6823543, F0001-1926, Methacrylic anhydride, contains 2,000 ppm topanol A as inhibitor, 94%, Methacrylic anhydride, 94%, stab. with ca 0.2% 2,4-dimethyl-6-tert-butylphenol
Theoretical properties:
molecular_formula: C8H10O3
molecular_weight: 154.16 g/mol
exact_mass: 154.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 11
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 192 °F at 5 mmHg (EPA, 1998)
density: Specific gravity: 1.035
solubility: > 10% in ether
vapor_pressure: 8.83 [mmHg]
Descriptions:
wikipedia: Methacrylic anhydride is a liquid which reacts with water exothermically.
It can also react with hydroxyl and amino groups present in some organic compounds leading to covalent attachment of methacryloyl moieties. These functional groups could be successfully used either in subsequent polymerisation or reactions with thiols. For example, chitosan modified by methacryloylation exhibits better ability to adhere to mucosal surfaces (mucoadhesion) due to its reactivity with thiols groups present in cysteine domains of mucins.
Compound: 2-Isocyanatoethyl methacrylate
SMILES: O=C=NCCOC(=O)C(=C)C
InChIKey: RBQRWNWVPQDTJJ-UHFFFAOYSA-N
Synonyms: 2-Isocyanatoethyl methacrylate, 30674-80-7, 2-isocyanatoethyl 2-methylprop-2-enoate, Isocyanoethyl methacrylate, METHACRYLOYLOXYETHYL ISOCYANATE, 2-Propenoic acid, 2-methyl-, 2-isocyanatoethyl ester, KARENZ MOI, beta-Isocyanatoethyl methacrylate, 2-methacryloyloxyethyl isocyanate, Metharcyclic acid, 2-isocyanatoethyl ester, 2-(Methacryloyloxy)ethyl isocyanate, Methacrylic acid, 2-isocyanatoethyl ester, Metharcylic acid, 2-isocyanatoethyl ester, 828DBI7X91, DTXSID6051986, ISOCYANIC ACID, 2-HYDROXYETHYL ESTER METHACRYLATE (ESTER), RefChem:156846, DTXCID9030549, METHACRYLIC ACID BETA-ISOCYANATOETHYL ESTER, 250-284-7, isocyanatoethyl methacrylate, MFCD00080536, 2-Isocyanatoethyl 2-methylacrylate, 2-Isocyanatoethyl 2-methyl-2-propenoate, 88007-27-6, HSDB 6350, EINECS 250-284-7, BRN 1768533, Methacryloyloxyethylisocyanate, UNII-828DBI7X91, isocyanatoethylmethacrylate, isocyanatoethyl-methacrylate, EC 250-284-7, isocyanatoethyl methylacrylate, SCHEMBL15715, 2-methacryloxyethyl isocyanate, methacryloyl oxyethyl isocyanate, 2-methacryloxy ethyl isocyanate, 2-(methacryloxy)ethyl isocyanate, 2-Isocyanatoethyl methacrylate, 98%, MFCD03458122, AKOS015915310, FI34119, SY040281, .BETA.-ISOCYANATOETHYL METHACRYLATE, DB-127797, I1111, METHACRYLOYLOXYETHYL ISOCYANATE [HSDB], NS00007131, 2-Methyl-acrylic acid 2-isocyanato-ethyl ester, D95296, EN300-7700539, METHACRYLIC ACID .BETA.-ISOCYANATOETHYL ESTER, Q6823546, 2-Isocyanatoethyl Methacrylate (stabilized with BHT), 2-Isocyanatoethyl methacrylate, contains <=0.1% BHT as inhibitor, 98%
Theoretical properties:
molecular_formula: C7H9NO3
molecular_weight: 155.15 g/mol
exact_mass: 155.058243149 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 11
topological_polar_surface_area: 55.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Guacetisal
SMILES: O=C(Oc1c(OC)cccc1)c2c(OC(=O)C)cccc2
InChIKey: HSJFYRYGGKLQBT-UHFFFAOYSA-N
Synonyms: Guacetisal, 55482-89-8, Guacetisalum, Aspirin guaiacol ester, Prontomucil, T6EKB9V2O2, Benzoic acid, 2-(acetyloxy)-, 2-methoxyphenyl ester, 2-methoxyphenyl 2-(acetyloxy)benzoate, DTXSID40204060, guaiacol acetylsalicylate, ASA-G, acetylsalicylic acid guaiacolic ester, guaiacolic ester, acetylsalicylic acid, RefChem:144583, 2-(acetyloxy)benzoic acid, 2-methoxyphenyl ester, DTXCID40126551, N02BA14, 259-663-1, 2-methoxyphenyl 2-acetoxybenzoate, Guacetisal [INN], (2-methoxyphenyl) 2-acetyloxybenzoate, MFCD00864354, o-Methoxyphenyl salicylate acetate, Broncaspin, Guacetisal (INN), Guacetisalum [INN-Latin], EINECS 259-663-1, UNII-T6EKB9V2O2, Guacetisal?, Prontomucil (TN), Guacetisal (Standard), GUACETISAL [MART.], GUACETISAL [WHO-DD], SCHEMBL948974, orb1308242, CHEMBL2105097, SCHEMBL29368893, CHEBI:135185, HSJFYRYGGKLQBT-UHFFFAOYSA-N, ASPIRIN GUAIACOL ESTER [MI], MSK11288, (2-methoxyphenyl) 2-acetoxybenzoate, HY-17477R, AKOS016013942, CS-7899, DB13538, DS-6467, DA-63958, HY-17477, NS00033326, D07292, O10824, Q1028455, BRD-K00739965-001-01-9
Theoretical properties:
molecular_formula: C16H14O5
molecular_weight: 286.28 g/mol
exact_mass: 286.08412354 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 21
topological_polar_surface_area: 61.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Guacetisal is a carbonyl compound.
chembl: GUACETISAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Guacetisal is a drug that has been used to treat inflammatory respiratory diseases.  Chemically, it is an ester resulting from the combination of aspirin and guaiacol.
Compound: 2,3-Diacetoxybenzoic acid
SMILES: O=C(O)c1c(OC(=O)C)c(OC(=O)C)ccc1
InChIKey: NYIZXMGNIUSNKL-UHFFFAOYSA-N
Synonyms: 2,3-Diacetoxybenzoic acid, Tosiben, 2,3-diacetyloxybenzoic acid, RefChem:134886, 2,3-DABA, Dipyrocetyl, 486-79-3, 2,3-Bis(acetyloxy)benzoic acid, Dipirocetilo, Dipyrocetylum, 2,3-Dihydroxybenzoic acid diacetate, Pyrocat, NSC-758212, EF5UVE254C, DTXSID9045976, Movirene, Dipyrocetyl (INN), NCGC00095316-01, DIPYROCETYL [INN], Dipyrocetyl [INN:DCF], Dipyrocetylum [INN-Latin], Dipirocetilo [INN-Spanish], Benzoic acid, 2,3-bis(acetyloxy)-, EINECS 207-641-7, UNII-EF5UVE254C, U.C.B. 5080, Dipyrocetyl?, UCB 5080, MFCD00867838, Dipyrocetyl (Standard), Spectrum_001753, SpecPlus_000837, DIPYROCETYL [MI], 2,3-Diacetoxybenzoicacid, Spectrum2_000417, Spectrum3_001754, Spectrum4_000218, Spectrum5_001049, DIACETYLSALICYLIC ACID, SCHEMBL26164, BSPBio_003488, DIPYROCETYL [WHO-DD], KBioGR_000855, KBioSS_002233, DivK1c_006933, SPBio_000374, o-Pyrocatechuic acid, diacetate, orb1309758, CHEMBL1451173, DTXCID7025976, SCHEMBL29508594, HY-B1179R, KBio1_001877, KBio2_002233, KBio2_004801, KBio2_007369, KBio3_002708, CHEBI:107635, Pharmakon1600-01503032, HY-B1179, Tox21_111504, CCG-39955, MSK156714, NSC758212, AKOS022660241, CS-4788, DB13839, NSC 758212, NCGC00095316-02, BS-48970, CAS-486-79-3, NS00031815, D07290, D81884, T11050, AB00052432_02, SR-01000872730, Q5280140, SR-01000872730-1, BRD-K47608922-001-02-1, BRD-K47608922-001-04-7
Theoretical properties:
molecular_formula: C11H10O6
molecular_weight: 238.19 g/mol
exact_mass: 238.04773803 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 89.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2,3-diacetyloxybenzoic acid is a member of benzoic acids, a member of salicylates and a carboxylic ester.
chembl: DIPYROCETYL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dipyrocetyl is a pharmaceutical drug used as an analgesic and antipyretic.
Compound: Bucetin
SMILES: O=C(Nc1ccc(OCC)cc1)CC(O)C
InChIKey: LIAWQASKBFCRNR-UHFFFAOYSA-N
Synonyms: Bucetin, 1083-57-4, Betadid, N-(4-Ethoxyphenyl)-3-hydroxybutanamide, 3-Hydroxy-p-butyrophenetidide, Bucetine, Butanamide, N-(4-ethoxyphenyl)-3-hydroxy-, Bucetina, Bucetinum, p-BUTYROPHENETIDIDE, 3-HYDROXY-, 3-Hydroxy-4-butyrophenetidide, 6M7CVQ8PF8, beta-Hydroxybutyric acid-p-phenetidide, NSC-320045, NSC-759243, DTXSID6020721, DTXCID40721, NHB-PPT, RefChem:570449, N02BE04, N-(beta-hydroxybutyryl)-p-phenetidine, 214-109-8, 3-Hydroxy-p-butyrophenetidine, 4'-Ethoxy-3-hydroxybutyranilide, (+)-Bucetin, (-)-Bucetin, Bucetin, (+)-, Bucetin, (-)-, Butyranilide, 4'-ethoxy-3-hydroxy-, MFCD00021906, PLF54F8S2F, 1Z23WB033I, Butanamide, N-(4-ethoxyphenyl)-3-hydroxy-, (+)-, Butanamide, N-(4-ethoxyphenyl)-3-hydroxy-, (-)-, 156674-11-2, .beta.-Hydroxybutyric acid p-phenetidide, NCGC00166139-01, 156674-10-1, Bucetine [INN-French], Bucetinum [INN-Latin], Bucetina [INN-Spanish], Bucetin [INN:BAN:JAN], CAS-1083-57-4, CCRIS 2654, Hoe 15239, (+/-)-Bucetin, N-(3-Hydroxybutyryl)-p-phenetidine, EINECS 214-109-8, UNII-6M7CVQ8PF8, UNII-PLF54F8S2F, BRN 2725755, beta-Oxybuttersaeure-p-phenetidid [German], UNII-1Z23WB033I, beta-Oxybuttersaeure-p-phenetidid, Bucetin (JAN/INN), BUCETIN [INN], BUCETIN [JAN], BUCETIN [MI], N-[4-(ethyloxy)phenyl]-3-hydroxybutanamide, BUCETIN [WHO-DD], Bucetin, analytical standard, SCHEMBL25373, 4-13-00-01216 (Beilstein Handbook Reference), MLS004773907, orb1310612, CHEMBL1697856, CHEBI:31311, LIAWQASKBFCRNR-UHFFFAOYSA-, HMS3264H19, Pharmakon1600-01505772, .beta.-Oxybuttersaeure-p-phenetidid, HY-B0906, MSK11297, Tox21_112334, Tox21_201816, Tox21_302889, EBC-26237, NSC320045, NSC759243, s4554, SBB058128, AKOS024319288, Tox21_112334_1, CCG-214013, DB13278, NSC 320045, NSC 759243, .beta.-Hydroxybutyric acid-p-phenetidide, N-(4-ethoxyphenyl)-3-hydroxy-butanamide, NCGC00166139-02, NCGC00166139-03, NCGC00256519-01, NCGC00259365-01, BS-14398, DA-51466, SMR001550502, SY051977, N-(4-Ethoxyphenyl)-3-hydroxybutanamide #, p-Ethoxy-N-(.beta.-hydroxybutyryl)aniline, SBI-0207039.P001, H0371, NS00001435, ST50410413, C71309, D01116, AB01563248_01, EN300-7392996, SR-01000872775, Q4982520, SR-01000872775-1, BRD-A88684804-001-04-3, InChI=1/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)
Theoretical properties:
molecular_formula: C12H17NO3
molecular_weight: 223.27 g/mol
exact_mass: 223.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 58.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bucetin is an organic molecular entity.
chembl: BUCETIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Bucetin (INN, BAN) is an analgesic and antipyretic that is no longer marketed.  Chemically, it is similar to phenacetin with which it shares the risk of carcinogenesis.  Bucetin was withdrawn from use in 1986 due to renal toxicity.
Compound: Rimazolium
SMILES: O=c1n2c([n+](C)cc1C(=O)OCC)CCCC2C
InChIKey: JOWRFSPJFXLGGY-UHFFFAOYSA-N
Synonyms: Rimazolium, Rimazolium ion, Rimazolium cation, Probon, UNII-967Y95129A, EINECS 252-644-9, RIMAZOLIUM [WHO-DD], 3-(Ethoxycarbonyl)-6,7,8,9-tetrahydro-1,6-dimethyl-4-oxo-4H-pyrido(1,2-a)pyrimidinium, 1,6-dimethyl-3-carbethoxy-4-oxo-6,7,8,9-tetrahydro-4H-homopyrimidazole, 3-(ethoxycarbonyl)-1,6-dimethyl-4-oxo-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-1-ium, 3-(ethoxycarbonyl)-6,7,8,9-tetrahydro-1,6-dimethyl-4-oxo-4H-pyrido[1,2-a]pyrimidinium, 3-(ETHOXYCARBONYL)-6,7,8,9-TETRAHYDRO-1,6-DIMETHYL-4-OXO-4H-PYRIDO91,2-A)PYRIMIDINIUM, 3-(ethoxycarbonyl)-1,6-dimethyl-4-oxo-4H,6H,7H,8H,9H-pyrido(1,2-a)pyrimidin-1-ium, RefChem:179462, probon methyl sulfate salt, MZ 144, 35615-72-6, 967Y95129A, ethyl 1,6-dimethyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-carboxylate, CHEMBL1182743, SCHEMBL29388068, DTXSID20865436, CHEBI:135025, JOWRFSPJFXLGGY-UHFFFAOYSA-N, DB13289, NS00089074, Q7334399, 3-(ethoxycarbonyl)-1,6-dimethyl-4-oxo-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-1-ium
Theoretical properties:
molecular_formula: C13H19N2O3+
molecular_weight: 251.30 g/mol
exact_mass: 251.13956747 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 49.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Rimazolium is a pyridopyrimidine.
chembl: RIMAZOLIUM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Rimazolium is a non-narcotic analgesic.  It is usually formulated as the mesylate salt, rimazolium metilsufate.