JAZL/ChemGist-CHON huggingface dataset:
Compound: 2,5-Dimethoxy-4-methylphenethylamine
SMILES: O(c1c(cc(OC)c(c1)C)CCN)C
InChIKey: UNQQFDCVEMVQHM-UHFFFAOYSA-N
Synonyms: 2,5-Dimethoxy-4-methylphenethylamine, 24333-19-5, BRN 2211617, UNII-7J43GY6ONS, DTXSID10179074, 1-(2,5-Dimethoxy-4-methylphenyl)-2-aminoethane, RefChem:82897, DTXCID40101565, 2C-D, 2-(2,5-dimethoxy-4-methylphenyl)ethanamine, Phenethylamine, 2,5-dimethoxy-4-methyl-, 2,5-dimethoxy-4-methyl-beta-phenethylamine, 7J43GY6ONS, 2C-M, CHEMBL124049, 2,5-DMP cpd, 2-cd, J50.038K, 2-(2,5-Dimethoxy-4-methylphenyl)ethan-1-amine, SCHEMBL1048621, DEA No. 7508, SCHEMBL29374207, UNQQFDCVEMVQHM-UHFFFAOYSA-N, BDBM50240787, AKOS006278727, PD046563, 2-(2,5-dimethoxy-4-methylphenyl)ethylamine, NS00008655, 2-(2,5-Dimethoxy-4-methyl-phenyl)-ethylamine, Q209260, 2,5-DIMETHOXY-4-METHYL-.BETA.-PHENETHYLAMINE
Theoretical properties:
molecular_formula: C11H17NO2
molecular_weight: 195.26 g/mol
exact_mass: 195.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 14
topological_polar_surface_area: 44.5 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: 2C-D, also known as 4-methyl-2,5-dimethoxyphenethylamine, is a psychedelic drug of the phenethylamine and 2C families. It has an unusually wide and gradual dose range and at low doses produces claimed cognitive enhancer-like effects, mild stimulant effects, and mild perceptual effects, whereas at high doses, it produces robust psychedelic effects. The drug is taken orally.
It acts as an agonist of the serotonin 5-HT2 receptors, including of the serotonin 5-HT2A receptor. The drug is structurally related to other psychedelic and related phenethylamines such as its higher homologues DOM and Ariadne (4C-D) and other 2C psychedelics like 2C-B and 2C-E.
2C-D was first described in the literature by Beng T. Ho and colleagues in 1970. Its properties and effects in humans were described by Alexander Shulgin and colleagues in 1975. The drug was extensively studied by Hanscarl Leuner under the names DMM-PEA and LE-25 in psychedelic-assisted psychotherapy in Germany in the 1970s and 1980s. It was also informally studied by Darrell Lemaire as a potential "smart drug" in the 1970s and 1980s. 2C-D was first encountered as a novel designer drug by 2005. It became a controlled substance in the United States in 2012.
Compound: LX3MC6OB9X
SMILES: O(c1c(cc(OC)c(c1)C)C[C@H](N)C)C
InChIKey: NTJQREUGJKIARY-SECBINFHSA-N
Synonyms: LX3MC6OB9X, (R)-2,5-Dimethoxy-4-methylamphetamine, 43061-13-8, 2,5-Dimethoxy-4-methylamphetamine, (R)-, (R)-(-)-2,5-Dimethoxy-4-methylamphetamine, Benzeneethanamine, 2,5-dimethoxy-alpha,4-dimethyl-, (alphaR)-, RefChem:197422, (-)-Dom, (-)-1-(2,5-Dimethoxy-4-methylphenyl)-2-aminopropane, UNII-LX3MC6OB9X, CHEMBL317634, SCHEMBL1742173, (2R)-1-(2,5-dimethoxy-4-methylphenyl)propan-2-amine, DOM, (R)-, DTXSID50110007, BDBM50367392, PDSP2_000453, r-2,5-dimethoxy-4-methylamphetamine, NS00070002, Q209257, BENZENEETHANAMINE, 2,5-DIMETHOXY-.ALPHA.,4-DIMETHYL-, (.ALPHA.R)-
Theoretical properties:
molecular_formula: C12H19NO2
molecular_weight: 209.28 g/mol
exact_mass: 209.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 44.5 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.
SMILES: O(c1ccc(/[N+](/[O-])=N/c2ccc(OC)cc2)cc1)C
InChIKey: KAEZRSFWWCTVNP-NXVVXOECSA-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.
SMILES: O=[N+]([O-])c1oc(/C=N/N2C(=O)NC(C2)=O)cc1
InChIKey: NXFQHRVNIOXGAQ-YCRREMRBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [(5-nitro-2-furyl)methylene]amino group. An antibiotic that damages bacterial DNA.
chembl: NITROFURANTOIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C1O[C@@H]([C@@](O)([C@H](O)[C@H](/C(=N/OCOCCOC)/[C@H](C)C[C@]([C@@H]([C@H]([C@@H]([C@H]1C)O[C@@H]2O[C@H]([C@H](O)[C@@](C2)(OC)C)C)C)O[C@@H]3O[C@@H](C[C@@H]([C@H]3O)N(C)C)C)(O)C)C)C)CC
InChIKey: RXZBMPWDPOLZGW-XMRMVWPWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A major geometrical isomer of roxithromycin.
chembl: ROXITHROMYCIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
SMILES: O=[N+]([O-])c1ccc(-c2oc(/C=N/N3C(=O)NC(C3)=O)cc2)cc1
InChIKey: OZOMQRBLCMDCEG-VIZOYTHASA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The hydrazone resulting from the formal condensation of 5-(4-nitrophenyl)furfural with 1-aminohydantoin. A ryanodine receptor antagonist used for the relief of chronic severe spasticity and malignant hyperthermia.
chembl: DANTROLENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: BENZONITRILE
SMILES: N#Cc1ccccc1
InChIKey: JFDZBHWFFUWGJE-UHFFFAOYSA-N
Synonyms: BENZONITRILE, 100-47-0, Phenyl cyanide, Cyanobenzene, Benzenenitrile, Benzoic acid nitrile, Benzene, cyano-, Benzenecarbonitrile, Phenylcyanide, Fenylkyanid, 9V9APP5H5S, C6H5-CN, DTXSID7021491, NSC-8039, DTXCID001491, CHEBI:27991, RefChem:5590, benzonitrile;phenyl cyanide, 202-855-7, Fenylkyanid [Czech], NSC 8039, MFCD00001770, UN2224, AI3-24184, Benzonitrile [UN2224]  [Poison], benzonitril, 4-cyanobenzene, CAS-100-47-0, HSDB 45, CCRIS 3184, EINECS 202-855-7, UNII-9V9APP5H5S, benzo nitrile, benzonitrile solvent, WLN: NCR, BENZONITRILE [MI], bmse000284, BENZONITRILE [HSDB], EC 202-855-7, SCHEMBL2015, SCHEMBL2993, SCHEMBL3610, SCHEMBL6640, MLS002454387, CHEMBL15819, SCHEMBL329075, SCHEMBL1426670, SCHEMBL2870120, SCHEMBL3712766, SCHEMBL3717534, SCHEMBL7305260, SCHEMBL15987510, NSC8039, Benzonitrile, anhydrous, >=99%, HMS3039F17, Benzonitrile, for HPLC, 99.9%, Tox21_201982, Tox21_302979, Benzonitrile, ReagentPlus(R), 99%, SBB028746, STK398186, AKOS000120125, FB37895, MSK159283-100A, UN 2224, MSK159283-1000A, NCGC00091747-01, NCGC00091747-02, NCGC00256387-01, NCGC00259531-01, LS-13256, SMR001372003, ST079298, B0082, NS00010846, EN300-19362, C09814, Benzonitrile Solution in Acetonitrile, 100ug/mL, Benzonitrile Solution in Acetonitrile, 1000ug/mL, Q412567, F1908-0163, Z104473628
Theoretical properties:
molecular_formula: C7H5N
molecular_weight: 103.12 g/mol
exact_mass: 103.042199164 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 23.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
odor: Odor of volatile oil of almond
boiling_point: 375.3 °F at 760 mmHg (NTP, 1992)
melting_point: 9 °F (NTP, 1992)
density: 1.01 at 77 °F (USCG, 1999) - Denser than water; will sink
solubility: 1 to 5 mg/mL at 73 °F (NTP, 1992)
flash_point: 161 °F (NTP, 1992)
vapor_pressure: 1 mmHg at 82.8 °F ; 5 mmHg at 131.5 °F; 10 mmHg at 156.6 °F (NTP, 1992)
Descriptions:
pubchem: Benzonitrile is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group. It is a nitrile and a member of benzenes.
chebi: A nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group.
chembl: BENZONITRILE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Benzonitrile is the chemical compound with the formula C6H5(CN), abbreviated PhCN. This aromatic organic compound is a colorless liquid with a cherry or almond like odour. It is mainly used industrially to synthesize the melamine resin precursor benzoguanamine.
Compound: RefChem:1068860
SMILES: O=C1OC(C(C(O)C(C=CC=CCCC=CC=CC=CC=CC(CC2OC(CC(C(CCC(CC(CC(C1)O)O)O)O)O)(O)CC(O)C2C(=O)O)OC3OC(C(O)C(C3O)N)C)C)C)C
InChIKey: VQOXZBDYSJBXMA-UHFFFAOYSA-N
Synonyms: RefChem:1068860, DTXCID40809796, DTXSID00859636, 33-((3-Amino-3,6-dideoxyhexopyranosyl)oxy)-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo(33.3.1)nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid, nystatin, 1400-61-9, Nystatin powder, ISO-Nystatin, Nystatin, >70% A3, SCHEMBL5008933, HMS5080P05, (1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid, FN177277, NS00000545
Theoretical properties:
molecular_formula: C47H75NO17
molecular_weight: 926.1 g/mol
exact_mass: 925.50349992 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 3
heavy_atom_count: 65
topological_polar_surface_area: 320 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Light yellow powder
color: Light yellow powder
odor: Odor suggestive of cereals
Descriptions:
chebi: A polyene macrolide antibiotic; part of the nystatin complex produced by several <em>Streptomyces</em> species. It is an antifungal antibiotic used for the treatment of topical fungal infections caused by a broad spectrum of fungal pathogens comprising yeast-like and filamentous species.
SMILES: O=C1O[C@@H]([C@@H]([C@H](O)[C@H](C=CC=CC=CC=CC=CC=CC=C[C@H](C[C@@H]2O[C@@](C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](C1)O)O)O)O)O)(O)C[C@H](O)[C@H]2C(=O)O)O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@@H]3O)N)C)C)C)C
InChIKey: APKFDSVGJQXUKY-UWQKQWQWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A macrolide antibiotic used to treat potentially life-threatening fungal infections.
Compound: (+)-Anisomycin
SMILES: O=C(O[C@H]1[C@H](O)CN[C@H]1Cc2ccc(OC)cc2)C
InChIKey: YKJYKKNCCRKFSL-BFHYXJOUSA-N
Synonyms: (+)-Anisomycin, (+)-Flagecidin, Anisomycin, (+)-, 3,4-Pyrrolidinediol, 2-(p-methoxybenzyl)-, 3-acetate, (2S,3R,4R)-, 27958-09-4, 074BVA859D, (2S,3R,4R)-(+)-2-(p-Methoxybenzyl)-3,4-pyrrolidinediol 3-acetate, (2S,3R,4R)-2-(p-Methoxyphenylmethyl)-3-acetoxy-4-hydroxypyrrolidine, 3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2S,3R,4R)-, 3,4-Pyrrolidinediol, 2-((4-methoxyphenyl)methyl)-, 3-acetate, (2S-(2alpha,3alpha,4beta))-, RefChem:199599, [(2S,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate, UNII-074BVA859D, Prestwick_720, Prestwick0_000412, Prestwick1_000412, Prestwick2_000412, GlyTouCan:G63894BZ, NCIMech_000436, SCHEMBL59587, SPBio_002303, GNF-Pf-4549, CHEMBL583157, CHEBI:94762, DTXSID301328373, HMS1569C06, HMS3402H18, G63894BZ, (2S,3R,4R)-4-hydroxy-2-(4-methoxybenzyl)pyrrolidin-3-yl acetate, CCG-35934, CCG-36487, s7409, (2S,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl acetate, AKOS030213121, SMP1_000023, NCI60_001006, NS00011714, BRD-K82261406-001-01-2, 3,4-PYRROLIDINEDIOL, 2-((4-METHOXYPHENYL)METHYL)-, 3-ACETATE, (2S-(2.ALPHA.,3.ALPHA.,4.BETA.))-
Theoretical properties:
molecular_formula: C14H19NO4
molecular_weight: 265.30 g/mol
exact_mass: 265.13140809 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 19
topological_polar_surface_area: 67.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Acetic acid [(2S,3R,4R)-4-hydroxy-2-[(4-methoxyphenyl)methyl]-3-pyrrolidinyl] ester is a member of methoxybenzenes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Anisomycin, also known as flagecidin, is an antibiotic produced by Streptomyces griseolus which inhibits eukaryotic protein synthesis. Partial inhibition of DNA synthesis occurs at anisomycin concentrations that effect 95% inhibition of protein synthesis. Anisomycin can activate stress-activated protein kinases, MAP kinase and other signal transduction pathways.
Compound: RefChem:957421
SMILES: O=C(O)[C@H]1OC(O[C@H]2[C@H](O[C@H](O)[C@@H]([C@H]2O)O)C(=O)O)[C@H](O)[C@H]([C@H]1OC3O[C@H](C(=O)O)[C@H](O)[C@@H]([C@H]3O)O)O
InChIKey: LCLHHZYHLXDRQG-ZNKJPWOQSA-N
Synonyms: RefChem:957421, GlyTouCan:G17456LM, G17456LM, 9046-40-6, (2S,3R,4S,5R)-6-[(2S,3R,4R,5R)-2-carboxy-6-[(2S,3R,4R,5R,6S)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid, SCHEMBL27154937, High methylated alpha(1-4) linked D-galacturonate extracted and purified from citrus pectins. Sodium salt.Degree of esterification (DE)>65%. [9046-40-6]
Theoretical properties:
molecular_formula: C18H26O19
molecular_weight: 546.4 g/mol
exact_mass: 546.10682860 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 19
rotatable_bond_count: 7
heavy_atom_count: 37
topological_polar_surface_area: 320 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A galactooligosaccharide comprised of repeating α-<small>D</small>-galacturonide residues
Compound: Propyne
SMILES: C(#C)C
InChIKey: MWWATHDPGQKSAR-UHFFFAOYSA-N
Synonyms: Propyne, Methylacetylene, prop-1-yne, 1-PROPYNE, Allylene, 74-99-7, Methyl acetylene, Acetylene, methyl-, 086L40ET1B, DTXSID0026387, CHEBI:48086, RefChem:6178, DTXCID406387, 200-828-4, METHYLACETYLENE-D1, MFCD00036235, 7299-37-8, Propyne, ca. 4% in N,N-Dimethylformamide, ca. 1.0mol/L, Propynylidyne, Allylene; Methylacetylene; Propine, 28391-48-2, CCRIS 6830, HSDB 2508, EINECS 200-828-4, BRN 0878138, UNII-086L40ET1B, Propyne, >=97%, Propyne, >=99%, 1-PROPYNE [HSDB], SCHEMBL2030, SCHEMBL2031, SCHEMBL2901, SCHEMBL65791, 4-01-00-00958 (Beilstein Handbook Reference), CH3C.$.CH, SCHEMBL308202, SCHEMBL345819, SCHEMBL521923, SCHEMBL846698, CHEMBL116902, SCHEMBL6640940, SCHEMBL9522893, AKOS009104530, Prop-1-yne, ca 3% solution in heptane, DA-65397, InChI=1/C3H4/c1-3-2/h1H,2H, NS00019844, P1881, P2152, P2295, ST45021432, Q151446, Propyne (ca. 5% in Tetrahydrofuran, ca. 1 mol/L), Q3407647
Theoretical properties:
molecular_formula: C3H4
molecular_weight: 40.06 g/mol
exact_mass: 40.0313001276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 3
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas [Note: Shipped as a liquefied compressed gas].
color: Colorless gas [Note: Shipped as a liquefied compressed gas].
odor: Sweet odor
boiling_point: -10 °F at 760 mmHg (NIOSH, 2024)
melting_point: -153 °F (NIOSH, 2024)
density: 0.607 at 25 °C/4 °C
solubility: Insoluble (NIOSH, 2024)
flash_point: Flammable gas
vapor_pressure: 5.2 atm (NIOSH, 2024)
Descriptions:
pubchem: Propyne is a gas molecular entity, an alkyne and a terminal acetylenic compound.
chembl: PROPYNE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Propyne (methylacetylene) is an alkyne with the chemical formula CH3C≡CH.  It is a component of MAPD gas—along with its isomer propadiene (allene), which was commonly used in gas welding. Unlike acetylene, propyne can be safely condensed.
SMILES: O=C1N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC2=CNC3C2C=CC=C3)C(N[C@@H](CCCCNC(C[C@@H]1NC(=O)[C@@H](NC(=O)C)CCCC)=O)C(=O)O)=O)CCCN=C(N)N)Cc4ccccc4)Cc5nc[nH]c5
InChIKey: OGQRCNLCNGDACE-AJERITESSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: RefChem:675621
SMILES: O1C(O)[C@H](N)[C@@H](O)[C@@H](C1CO)O
InChIKey: MSWZFWKMSRAUBD-SPZCMYQFSA-N
Synonyms: RefChem:675621, GlyTouCan:G09819EO, G09819EO, SCHEMBL15442311
Theoretical properties:
molecular_formula: C6H13NO5
molecular_weight: 179.17 g/mol
exact_mass: 179.07937252 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 116 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A hexosamine that is <small>D</small>-talose in which the 2-hydroxy group has been replaced by an amino group.
Compound: Valpromide
SMILES: O=C(N)C(CCC)CCC
InChIKey: OMOMUFTZPTXCHP-UHFFFAOYSA-N
Synonyms: Valpromide, 2-PROPYLPENTANAMIDE, 2430-27-5, Depamide, 2-Propylvaleramide, Valpromida, Valpromidum, RUA6CWU76G, DTXSID1023734, DTXCID203734, CHEBI:74562, RefChem:193613, N03AG02, 219-394-2, Diprozin, 2,2-Di-n-propylacetamide, Valpramide, Pentanamide, 2-propyl-, 2-Propylpentamide, 2-Ethylvaleramide, Valpromide [INN], Propyl-2 valeramide, Valeramide, 2-propyl-, MFCD00051534, Valpromide (INN), NCGC00182080-02, Depamid, alpha-Propylvaleramide, Valpromidum [INN-Latin], Valpromida [INN-Spanish], EINECS 219-394-2, UNII-RUA6CWU76G, BRN 1750444, 2-Propylpentanamide; Valproic Acid Imp. F (EP); Valproic Acid Impurity F, Depamide (TN), di-n-propylacetamide, di-n-propyl acetamide, Valpromide (Standard), 1nu3, 3g0i, VALPROMIDE [MI], .alpha.-Propylvaleramide, VALPROMIDE [MART.], VALPROMIDE [WHO-DD], SCHEMBL35392, CHEMBL93836, orb1310693, SCHEMBL8848149, Sodium Valproate EP Impurity F, Valpromide, >=97% (NMR), Valpromide, 1mg/ml in Methanol, SCHEMBL14562770, HY-B2117R, HMS3886C09, HMS5084G07, HY-B2117, Tox21_113134, MSK176980, s4991, SBB015062, AKOS005068257, CCG-266167, CS-8176, DB04165, EBC-157169, NCGC00182080-03, NCGC00182080-04, AS-58130, DA-58954, ST075166, SY096545, CAS-2430-27-5, NS00008328, A12328, D02766, VALPROIC ACID IMPURITY F [EP IMPURITY], F544374, Q847560, SR-01000944932, SR-01000944932-1, BRD-K54698528-001-01-2, Z995089344, Sodium Valproate EP Impurity F; Valproic Acid EP Impurity F
Theoretical properties:
molecular_formula: C8H17NO
molecular_weight: 143.23 g/mol
exact_mass: 143.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 10
topological_polar_surface_area: 43.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Valpromide is a fatty amide derived from valproic acid. It has a role as a geroprotector, a metabolite and a teratogenic agent. It is functionally related to a valproic acid.
chebi: A fatty amide derived from valproic acid.
chembl: VALPROMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Valpromide (marketed as Depamide by Sanofi-Aventis) is a carboxamide derivative of valproic acid used in the treatment of epilepsy and some affective disorders. It is rapidly metabolised (80%) to valproic acid (another anticonvulsant) but has anticonvulsant properties itself. It may produce more stable plasma levels than valproic acid or sodium valproate and may be more effective at preventing febrile seizures. However, it is over one hundred times more potent as an inhibitor of liver microsomal epoxide hydrolase. This makes it incompatible with carbamazepine and can affect the ability of the body to remove other toxins. Valpromide is no safer during pregnancy than valproic acid.
Valpromide is formed through the reaction of valproic acid and ammonia via an intermediate acid chloride.
In pure form, valpromide is a white crystalline powder and has a melting point 125–126 °C. It is soluble only in hot water. It is available on the market in some European countries.
SMILES: O=C(O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChIKey: VZCCETWTMQHEPK-QNEBEIHSSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A C<small><sub>18</sub></small>, ω-6 acid fatty acid comprising a linolenic acid having <i>cis</i>- double bonds at positions 6, 9 and 12.
chembl: GAMOLENIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: 2H-pyran
SMILES: O1C=CC=CC1
InChIKey: MGADZUXDNSDTHW-UHFFFAOYSA-N
Synonyms: 2H-pyran, Pyran, CH5P2A5WTT, 289-66-7, CHEBI:35592, DTXSID401349138, RefChem:90126, CHEBI:35594, DTXCID601323691, alpha-Pyran, 1,2-Pyran, UNII-CH5P2A5WTT, 31441-32-4, trans-pyran, pyran-, 1,2-dihyropyran, 1,2-dihydropyrane, .ALPHA.-PYRAN, GlyTouCan:G22531XK, SCHEMBL4077, SCHEMBL11025, SCHEMBL19002, SCHEMBL24991, SCHEMBL102528, SCHEMBL120890, SCHEMBL184227, SCHEMBL184436, SCHEMBL210123, SCHEMBL355506, SCHEMBL1132705, SCHEMBL1676609, SCHEMBL1956229, SCHEMBL2098537, SCHEMBL2877198, SCHEMBL2901584, SCHEMBL4111921, SCHEMBL7493435, SCHEMBL17799296, SCHEMBL19347033, G22531XK, Q217356
Theoretical properties:
molecular_formula: C5H6O
molecular_weight: 82.10 g/mol
exact_mass: 82.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2H-pyran is a pyran. It is a tautomer of a 4H-pyran.
wikipedia: In chemistry, pyran is a six-membered heterocyclic, non-aromatic ring, consisting of five carbon atoms and one oxygen atom and containing two double bonds. The molecular formula is C5H6O. There are two isomers of pyran that differ by the location of the double bonds. In 2H-pyran, the saturated carbon is at position 2, whereas, in 4H-pyran, the saturated carbon is at position 4. "Oxine” is not used for pyran because it has been used as a trivial name for quinolin-8-ol.
4H-Pyran was first isolated and characterized in 1962 via pyrolysis of 2-acetoxy-3,4-dihydro-2H-pyran. It was found to be unstable, particularly in the presence of air. 4H-pyran easily disproportionates to the corresponding dihydropyran and the pyrylium ion, which is easily hydrolyzed in aqueous medium.
Although the pyrans themselves have little significance in chemistry, many of their derivatives are important biological molecules, such as the pyranoflavonoids.
The term pyran is also often applied to the saturated ring analog, which is more properly referred to as tetrahydropyran (oxane).  In this context, the monosaccharides containing a six-membered ring system are known as pyranoses.
Compound: 4H-Pyran
SMILES: O1C=CCC=C1
InChIKey: MRUWJENAYHTDQG-UHFFFAOYSA-N
Synonyms: 4H-Pyran, 289-65-6, CHEBI:35593, DTXSID10183095, RefChem:100694, DTXCID20105586, GlyTouCan:G54581IN, SCHEMBL234481, SCHEMBL235814, SCHEMBL235815, SCHEMBL236440, SCHEMBL460530, SCHEMBL3574718, G54581IN, Q27116524
Theoretical properties:
molecular_formula: C5H6O
molecular_weight: 82.10 g/mol
exact_mass: 82.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4H-pyran is a pyran. It is a tautomer of a 2H-pyran.
wikipedia: In chemistry, pyran is a six-membered heterocyclic, non-aromatic ring, consisting of five carbon atoms and one oxygen atom and containing two double bonds. The molecular formula is C5H6O. There are two isomers of pyran that differ by the location of the double bonds. In 2H-pyran, the saturated carbon is at position 2, whereas, in 4H-pyran, the saturated carbon is at position 4. "Oxine” is not used for pyran because it has been used as a trivial name for quinolin-8-ol.
4H-Pyran was first isolated and characterized in 1962 via pyrolysis of 2-acetoxy-3,4-dihydro-2H-pyran. It was found to be unstable, particularly in the presence of air. 4H-pyran easily disproportionates to the corresponding dihydropyran and the pyrylium ion, which is easily hydrolyzed in aqueous medium.
Although the pyrans themselves have little significance in chemistry, many of their derivatives are important biological molecules, such as the pyranoflavonoids.
The term pyran is also often applied to the saturated ring analog, which is more properly referred to as tetrahydropyran (oxane).  In this context, the monosaccharides containing a six-membered ring system are known as pyranoses.