JAZL/ChemGist-CHON huggingface dataset:
Compound: Cyclopropanecarbonitrile
SMILES: N#CC1CC1
InChIKey: AUQDITHEDVOTCU-UHFFFAOYSA-N
Synonyms: Cyclopropanecarbonitrile, 5500-21-0, Cyclopropyl cyanide, Cyanocyclopropane, Cyclopropylnitrile, Cyclopropanenitrile, AFU99GZS5D, NSC-60191, DTXSID1063936, RefChem:129928, DTXCID8041824, 226-836-8, 1-Cyanocyclopropane, MFCD00001269, cyclopropancarbonitril, EINECS 226-836-8, NSC 60191, cyclopropankohlenitrile, cyclopropylcarbonitrile, cyclopropane carbonitrile, AI3-07023, cyclopropropanecarbonitrile, UNII-AFU99GZS5D, SCHEMBL6618, SCHEMBL66502, Cyclopropanecarbonitrile, 98%, SCHEMBL385496, orb1310519, SCHEMBL20298547, SCHEMBL28500253, CHEBI:234499, Cyclopropanecarboxylic acid nitrile, CS-D1406, NSC60191, EBC-13784, STK328117, AKOS000121165, FC12152, BP-10177, PD065650, DB-007375, NS00033219, T0536, EN300-27822, F005110, Q5198968, InChI=1/C4H5N/c5-3-4-1-2-4/h4H,1-2H, F0001-1444, Z247612572
Theoretical properties:
molecular_formula: C4H5N
molecular_weight: 67.09 g/mol
exact_mass: 67.042199164 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 23.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 13.0 [mmHg]
Descriptions:
pubchem: Cyclopropyl cyanide is a nitrile.
wikipedia: Cyclopropyl cyanide is an organic compound consisting of a nitrile group as a substituent on a cyclopropane ring. It is the smallest cyclic compound containing a nitrile.
Compound: 2,6-Diacetylpyridine
SMILES: O=C(c1nc(C(=O)C)ccc1)C
InChIKey: BEZVGIHGZPLGBL-UHFFFAOYSA-N
Synonyms: 2,6-Diacetylpyridine, 1129-30-2, Pyridine-2,6-diacetyl, Ethanone, 1,1'-(2,6-pyridinediyl)bis-, P34UXL3MYV, EINECS 214-442-9, NSC-63355, DTXSID10150202, NSC 63355, 1,1'-(2,6-PYRIDINEDIYL)BIS(ETHANONE), 1,1'-(2,6-Pyridinediyl)bis[ethanone], Pyridine2,6diacetyl, RefChem:445277, DTXCID0072693, 214-442-9, 1-(6-acetylpyridin-2-yl)ethanone, 1,1'-(pyridine-2,6-diyl)diethanone, MFCD00006304, 1-(6-acetylpyridin-2-yl)ethan-1-one, 1-(6-Acetyl-pyridin-2-yl)-ethanone, 1-(6-acetyl-2-pyridyl)ethanone, NSC63355, 2,6diacetylpyridine, UNII-P34UXL3MYV, 2 pound not6-Diacetylpyridine, 2,6-Diacetylpyridine, 99%, SCHEMBL455687, BEZVGIHGZPLGBL-UHFFFAOYSA-, 1,1'-pyridine-2,6-diyldiethanone, BBL100152, GEO-00906, SBB055536, STK087382, 1,1'-(2,6-Pyridinediyl)diethanone, AKOS003595902, AC-6429, CS-W001999, EBC-656461, FD01991, NCGC00340769-01, BP-20094, SY010398, TS-03571, DB-013979, D2377, NS00023665, ST50307722, 1,1'-(Pyridine-2,6-diyl)di(ethan-1-one), D58390, 2,6-Diacetylpyridine, purum, >=98.0% (GC), AB01332223-02, EN300-6736941, F011668, Q4596808, InChI=1/C9H9NO2/c1-6(11)8-4-3-5-9(10-8)7(2)12/h3-5H,1-2H3
Theoretical properties:
molecular_formula: C9H9NO2
molecular_weight: 163.17 g/mol
exact_mass: 163.063328530 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 47 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2,6-Diacetylpyridine is an organic compound with the formula C5H3N(C(O)CH3)2. It is a white solid that is soluble in organic solvents.  It is a disubstituted pyridine.  It is a precursor to ligands in coordination chemistry.
Compound: Phlorofucofuroeckol A
SMILES: O1c2c(Oc3c1c(O)cc4c3c5c(O)cc(O)c(c5o4)Oc6cc(O)cc(c6)O)c(O)cc(c2Oc7cc(O)cc(c7)O)O
InChIKey: SLWPBUMYPRVYIJ-UHFFFAOYSA-N
Synonyms: Phlorofucofuroeckol A, 128129-56-6, phlorofucofuroeckol-A, DTXSID40155821, 1,11-Di-(3,5-dihydroxyphenoxy)benzofuro(3,2-a)dibenzo(b,e)(1,4)-dioxin-2,4,8,10,14-pentaol, 4,9-bis(3,5-dihydroxyphenoxy)-[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol, Benzo(b)benzofuro(3,2-f)(1,4)benzodioxin-1,3,6,10,12-pentol, 4,9-bis(3,5-dihydroxyphenoxy)-, 4,9-bis(3,5-dihydroxyphenoxy)-(1)benzofuro(3,2-a)oxanthrene-1,3,6,10,12-pentol, RefChem:173197, DTXCID6078312, CHEMBL510508, 4,9-bis(3,5-dihydroxyphenoxy)benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol, C30H18O14, SCHEMBL2230693, BDBM50276756, FP175731, Q7186528, 4,9-bis(3,5-dihydroxyphenoxy)[1]benzofuro[3,2-a]oxanthrene-1,3,6,10,12-pentol, 4,9-Bis(3,5-dihydroxyphenoxy)benzo[b]benzo[5,6][1,4]dioxino[2,3-e]benzofuran-1,3,6,10,12-pentaol, 4,9-bis(3,5-dihydroxyphenoxy)benzofuro[3,2-a]dibenzo[b,e][1,4]dioxine-1,3,6,10,12-pentaol, 5,8,13-Trioxaindeno[1,2-a]anthracene-1,3,6,10,12-pentol, 4,9-bis(3,5-dihydroxyphenoxy)-
Theoretical properties:
molecular_formula: C30H18O14
molecular_weight: 602.5 g/mol
exact_mass: 602.06965524 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 4
heavy_atom_count: 44
topological_polar_surface_area: 232 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PHLOROFUCOFUROECKOL A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phlorofucofuroeckol A is a phlorotannin isolated from brown algae species such as Eisenia bicyclis (an edible seaweed called arame in Japan), Ecklonia cava, Ecklonia kurome or Ecklonia stolonifera.
The molecule possesses both the dibenzo-1,4-dioxin and dibenzofuran elements.
Compound: Dieckol
SMILES: O1c2c(Oc3c1c(O)cc(c3)Oc4c(O)cc(Oc5c6Oc7c(cc(O)cc7O)Oc6c(O)cc5O)cc4O)c(O)cc(c2Oc8cc(O)cc(c8)O)O
InChIKey: DRZQFGYIIYNNEC-UHFFFAOYSA-N
Synonyms: Dieckol, 88095-77-6, 8,4'''-Dieckol, ZU0ESU4399, 4-[4-[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxydibenzo-p-dioxin-2-yl]oxy-3,5-dihydroxyphenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol, 4-(4-{[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxyoxanthren-2-yl]oxy}-3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol, CHEBI:65769, DTXSID10388366, 4-(4-((6-(3,5-Dihydroxyphenoxy)-4,7,9-trihydroxydibenzo(b,E)(1,4)dioxin-2-yl)oxy)-3,5-dihydroxyphenoxy)dibenzo(b,E)(1,4)dioxin-1,3,6,8-tetrol, Dibenzo(b,E)(1,4)dioxin-1,3,6,8-tetrol, 4-(4-((6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxydibenzo(b,E)(1,4)dioxin-2-yl)oxy)-3,5-dihydroxyphenoxy)-, 4-(4-((6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxyoxanthren-2-yl)oxy)-3,5-dihydroxyphenoxy)oxanthrene-1,3,6,8-tetrol, 4-(4-(6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxydibenzo-p-dioxin-2-yl)oxy-3,5-dihydroxyphenoxy)dibenzo-p-dioxin-1,3,6,8-tetrol, Dibenzo[b,e][1,4]dioxin-1,3,6,8-tetrol, 4-[4-[[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxydibenzo[b,e][1,4]dioxin-2-yl]oxy]-3,5-dihydroxyphenoxy]-, RefChem:133327, DTXCID00339387, CHEMBL508791, 4-(4-((6-(3,5-Dihydroxyphenoxy)-4,7,9-trihydroxydibenzo[b,e][1,4]dioxin-2-yl)oxy)-3,5-dihydroxyphenoxy)dibenzo[b,e][1,4]dioxine-1,3,6,8-tetraol, 4-[4-[[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxydibenzo[b,e][1,4]dioxin-2-yl]oxy]-3,5-dihydroxyphenoxy]-dibenzo[b,e][1,4]dioxin-1,3,6,8-tetrol, 4-[4-[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxy-dibenzo-p-dioxin-2-yl]oxy-3,5-dihydroxy-phenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol, UNII-ZU0ESU4399, SCHEMBL677136, orb1992555, BDBM50259983, C36H22O18, AKOS032954113, EBC-521738, DA-52518, FD158715, MS-31293, HY-147059, CS-0527665, F84342, Q5274515
Theoretical properties:
molecular_formula: C36H22O18
molecular_weight: 742.5 g/mol
exact_mass: 742.08061385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 6
heavy_atom_count: 54
topological_polar_surface_area: 287 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dieckol is a phlorotannin isolated from a brown alga Ecklonia cava which exhibits antioxidant, hepatoprotective and anticoagulant activities. It has a role as a metabolite, a radical scavenger, an anticoagulant, a hepatoprotective agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is an aromatic ether, an oxacycle and a phlorotannin. It is functionally related to a phloroglucinol.
chebi: A phlorotannin isolated from a brown alga <em>Ecklonia cava</em> which exhibits antioxidant, hepatoprotective and anticoagulant activities.
chembl: DIECKOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dieckol is a phlorotannin that can be found in arame (Eisenia bicyclis), in Ecklonia cava or in Ecklonia stolonifera.
This compound shows antithrombotic and profibrinolytic activities. It has also an effect on hair growth.
Dieckol is a GSK-3β inhibitor.
Compound: Tetraphlorethol C
SMILES: O(c1c(O)cc(Oc2c(O)cc(O)cc2O)cc1O)c3cc(O)c(Oc4cc(O)cc(c4)O)c(c3)O
InChIKey: YOFARVUPGKULPN-UHFFFAOYSA-N
Synonyms: Tetraphlorethol C, 2-[4-[4-(3,5-Dihydroxyphenoxy)-3,5-dihydroxyphenoxy]-3,5-dihydroxyphenoxy]benzene-1,3,5-triol, 2-(4-(4-(3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy)-3,5-dihydroxyphenoxy)benzene-1,3,5-triol, RefChem:188849, DTXSID901030421, Q7706656
Theoretical properties:
molecular_formula: C24H18O12
molecular_weight: 498.4 g/mol
exact_mass: 498.07982601 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 6
heavy_atom_count: 36
topological_polar_surface_area: 210 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tetraphlorethol C is a phlorethol-type phlorotannin found in the brown alga Ascophyllum nodosum.  Chemically, it is a tetramer of 1,2,3,5-tetrahydroxybenzene.
Compound: Tetrafucol A
SMILES: Oc1c(-c2c(O)c(-c3c(O)cc(O)cc3O)c(O)cc2O)c(O)cc(c1-c4c(O)cc(O)cc4O)O
InChIKey: OZBVFMWAUXWMKV-UHFFFAOYSA-N
Synonyms: Tetrafucol A, DTXSID901030419, Q7706350
Theoretical properties:
molecular_formula: C24H18O12
molecular_weight: 498.4 g/mol
exact_mass: 498.07982601 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 3
heavy_atom_count: 36
topological_polar_surface_area: 243 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tetrafucol A is a fucol-type phlorotannin found in the brown algae Ascophyllum nodosum, Analipus japonicus and Scytothamnus australis.
In A. japonicus, 5'-bromo- and 5'-chlorotetrafucol-A can also be detected.
Compound: Peroxynitric acid
SMILES: O=[N+](OO)[O-]
InChIKey: UUZZMWZGAZGXSF-UHFFFAOYSA-N
Synonyms: Peroxynitric acid, 26404-66-0, CHEBI:29271, DTXSID201030501, RefChem:171838, DTXCID301518001, hydroxy nitrate, Peroxonitric acid, HNO4, hydroxynitrate, azoperoxoic acid, HO2NO2, (dioxidanido)dioxidonitrogen, SCHEMBL52001, [NO2(OOH)], SCHEMBL2875505, Q1285205
Theoretical properties:
molecular_formula: HNO4
molecular_weight: 79.012 g/mol
exact_mass: 78.99055751 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Peroxynitric acid is a nitrogen oxoacid. It is a conjugate acid of a peroxynitrate.
wikipedia: Peroxynitric acid or peroxonitric acid is a chemical compound with the formula HNO4. It is an oxyacid of nitrogen, after peroxynitrous acid.
Compound: 8,8'-Bieckol
SMILES: O1c2c(Oc3c1c(O)c(-c4c(O)c5Oc6c(c(O)cc(c6Oc7cc(O)cc(c7)O)O)Oc5cc4O)c(O)c3)c(O)cc(c2Oc8cc(O)cc(c8)O)O
InChIKey: FHYNTHBAMAEFJB-UHFFFAOYSA-N
Synonyms: 8,8'-Bieckol, 89445-12-5, DTXSID20237710, (2,2'-Bidibenzo(b,e)(1,4)dioxin)-1,1',3,3',6,6',8,8'-octol, 9,9'-bis(3,5-dihydroxyphenoxy)-, [2,2'-Bidibenzo[b,e][1,4]dioxin]-1,1',3,3',6,6',8,8'-octol, 9,9'-bis(3,5-dihydroxyphenoxy)-, 9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol, 9-(3,5-dihydroxyphenoxy)-2-(9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxydibenzo-p-dioxin-2-yl)dibenzo-p-dioxin-1,3,6,8-tetrol, RefChem:106758, DTXCID70160201, 7J2CFB3NBV, UNII-7J2CFB3NBV, CHEMBL443626, 8,8''-Bieckol, 8,8-BIECKOL, SCHEMBL1352492, SCHEMBL30637564, BDBM50479419, Q4644251, 9,9'-Bis(3,5-dihydroxyphenoxy)[2,2'-bioxanthrene]-1,1',3,3',6,6',8,8'-octol, 9,9'-BIS(3,5-DIHYDROXYPHENOXY)(2,2'-BIDIBENZO(B,E)(1,4)DIOXIN)-1,1',3,3',6,6',8,8'-OCTOL, 9-(3,5-dihydroxyphenoxy)-2-[9-(3,5-dihydroxyphenoxy)-1,3,6,8-tetrahydroxy-dibenzo-p-dioxin-2-yl]dibenzo-p-dioxin-1,3,6,8-tetrol
Theoretical properties:
molecular_formula: C36H22O18
molecular_weight: 742.5 g/mol
exact_mass: 742.08061385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 5
heavy_atom_count: 54
topological_polar_surface_area: 298 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: Bieckol may refer to:

6,6'-Bieckol
8,8'-Bieckol
Compound: 6,6'-Bieckol
SMILES: O1c2c(Oc3c1c(O)cc(c3-c4c5Oc6c(c(Oc7cc(O)cc(c7)O)c(O)cc6O)Oc5c(O)cc4O)O)c(O)cc(c2Oc8cc(O)cc(c8)O)O
InChIKey: HBJNTPFHQKXWOY-UHFFFAOYSA-N
Synonyms: 6,6'-Bieckol, 88095-81-2, 87U82W6IFI, CHEBI:65496, DTXSID50236812, 6,6'-bis(3,5-dihydroxyphenoxy)-1,1'-bioxanthrene-2,2',4,4',7,7',9,9'-octol, (1,1'-Bidibenzo(b,e)(1,4)dioxin)-2,2',4,4',7,7',9,9'-octol, 6,6'-bis(3,5-dihydroxyphenoxy)-, 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxydibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol, 4-(3,5-dihydroxyphenoxy)-9-(6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxydibenzo-p-dioxin-1-yl)dibenzo-p-dioxin-1,3,6,8-tetrol, RefChem:913655, DTXCID80159303, CHEMBL502202, 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxyoxanthren-1-yl]oxanthrene-1,3,6,8-tetrol, 6,6'-bis(3,5-dihydroxyphenoxy)-(1,1'-bidibenzo[b,e][1,4]dioxin)-2,2',4,4',7,7',9,9'-octol, 6,6''''-Bieckol, 6,6-BIECKOL, UNII-87U82W6IFI, SCHEMBL1353030, SCHEMBL31752936, BDBM50479418, FB183788, Q4641520, 6,6'-Bis(3,5-dihydroxyphenoxy)[1,1'-bioxanthrene]-2,2',4,4',7,7',9,9'-octol, 4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxy-dibenzo-p-dioxin-1-yl]dibenzo-p-dioxin-1,3,6,8-tetrol, 6,6'-Bis(3,5-dihydroxyphenoxy)-[1,1'-bidibenzo[b,e][1,4]dioxin]-2,2',4,4',7,7',9,9'-octaol
Theoretical properties:
molecular_formula: C36H22O18
molecular_weight: 742.5 g/mol
exact_mass: 742.08061385 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 5
heavy_atom_count: 54
topological_polar_surface_area: 298 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 6,6'-bieckol is a phlorotanin that is 1,1'-bioxanthrene substituted by 3,5-dihydroxyphenoxy groups at position 6 and 6' and hydroxy groups at positions 2, 2', 4, 4', 7, 7', 9 and 9' respectively. It is isolated from an edible marine brown alga Ecklonia cava and exhibits antioxidant activity. It has a role as a metabolite, a radical scavenger and an anti-HIV-1 agent. It is an aromatic ether, an oxacycle and a phlorotannin. It is functionally related to a phloroglucinol.
chebi: A phlorotanin that is 1,1'-bioxanthrene substituted by 3,5-dihydroxyphenoxy groups at position 6 and 6' and hydroxy groups at positions  2, 2', 4, 4', 7, 7', 9 and 9' respectively. It is isolated  from an edible marine brown alga <em>Ecklonia cava</em> and exhibits antioxidant activity.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Bieckol may refer to:

6,6'-Bieckol
8,8'-Bieckol
Compound: SCHEMBL14848420
SMILES: o1c2c3oc4c(c(O)cc(c4)O)oc3cc(c2oc5c1c(O)cc(c5)O)O
InChIKey: LBHQACSAGWCMAB-UHFFFAOYSA-N
Synonyms: SCHEMBL14848420, SCHEMBL29355911
Theoretical properties:
molecular_formula: C18H28O9
molecular_weight: 388.4 g/mol
exact_mass: 388.17333247 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 0
heavy_atom_count: 27
topological_polar_surface_area: 138 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A phlorotannin that is [1,4]benzodioxino[2,3-<em>a</em>]oxanthrene substituted by hydroxy groups at positions 1, 3, 6, 9 and 11. Isolated from the brown alga <em>Ecklonia stolonifera</em>, it exhibits radical scavenging activity.
chembl: DIOXINODEHYDROECKOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Valinol
SMILES: OCC(N)C(C)C
InChIKey: NWYYWIJOWOLJNR-UHFFFAOYSA-N
Synonyms: Valinol, 1-Butanol, 2-amino-3-methyl-, 473-75-6, RefChem:794406, 2-amino-3-methylbutan-1-ol, 16369-05-4, 2-Amino-3-methyl-1-butanol, DL-Valinol, dl-2-amino-3-methyl-1-butanol, MFCD00004730, (+/-)-Valinol, 2-amino-3-methyl-butan-1-ol, Valinol, DL-, F4FX82ATU2, (R)-2-Amino-3-methylbutan-1-ol, (S)-2-Amino-3-methyl-1-butanol, 1-Butanol, 2-amino-3-methyl-, (.+/-.)-, Valinol, L-, NSC-322922, DL -Valinol, (DL)-valinol, (1)-2-Amino-3-methylbutan-1-ol, EINECS 240-425-0, NSC322922, RAC-VALINOL, D/L-VALINOL, 2-amino-3-methylbutanol, UNII-F4FX82ATU2, UNII-R54N4NJ3ZZ, SCHEMBL142192, SCHEMBL785847, SCHEMBL6546235, 3-METHYL-2-AMINOBUTANOL, L-2-Amino-3-methylbutan-1-ol, SCHEMBL27860097, DTXSID70862814, CHEBI:183239, 1-Butanol, 2-amino-3-methyl-,, EINECS 217-975-5, EBC-47455, 2-Amino-3-methyl-1-butanol, 97%, AKOS009156893, CS-W004906, NSC 322922, PB47612, (.+/-.)-2-Amino-3-methyl-1-butanol, AS-10338, SY006455, DB-019850, R-|A inverted exclamation mark-Lipoic acid, NS00046367, V0100, (+/-)-2-AMINO-3-METHYL-1-BUTANOL, 1-BUTANOL, 2-AMINO-3-METHYL-, DL-, EN300-74424, A10466, N-(1-HYDROXY-3-METHYLBUTAN-2-YL)AMINE, (1-(HYDROXYMETHYL)-2-METHYLPROPYL)AMINE, L-2-Amino-3-methylbutan-1-ol; L-(+)-Valinol, F323960, 1-BUTANOL, 2-AMINO-3-METHYL-, (+/-)-, Q7911716, F1564-0026
Theoretical properties:
molecular_formula: C5H13NO
molecular_weight: 103.16 g/mol
exact_mass: 103.099714038 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-Amino-3-methyl-1-butanol is an amino alcohol.
wikipedia: Valinol is an organic compound named after, and commonly produced from, the amino acid valine. The compound is chiral and is produced almost exclusively as the S‑isomer (also designated as the L‑isomer), due to the abundant supply of S-valine. It is part of a broader class of amino alcohols.
Compound: L-Valinol
SMILES: OC[C@@H](N)C(C)C
InChIKey: NWYYWIJOWOLJNR-RXMQYKEDSA-N
Synonyms: L-Valinol, 2026-48-4, (S)-(+)-2-Amino-3-methyl-1-butanol, (2S)-2-amino-3-methylbutan-1-ol, 1-Butanol, 2-amino-3-methyl-, (2S)-, (+)-Valinol, R54N4NJ3ZZ, DTXSID901318132, (S)-(+)-2-Amino-3-methylbutan-1-ol, RefChem:798190, DTXCID901747921, L-(+)-Valinol, (S)-2-amino-3-methylbutan-1-ol, (S)-valinol, MFCD00064296, (2S)-2-Amino-3-Methyl-Butan-1-Ol, (S)-2-Amino-3-methyl-1-butanol, (S)-2-Amino-3-methyl-butan-1-ol, M03447, Valinol, L-, (2s)-2-amino-3-methyl-1-butanol, NSC-322922, (L)-valinol, (+)-(S)-Valinol, (S)-(+)-Valinol, [(S)-1-(Hydroxymethyl)-2-methylpropyl]amine, SCHEMBL81276, SCHEMBL753851, GTPL4750, BDBM18160, 2-(S)-Amino-3-methyl-butan-1-ol, AC-057, EBC-47454, HY-30167A, 1-Butanol, 2-amino-3-methyl-, L-, AKOS000558102, AKOS006281171, (1S)-1-Isopropyl-2-hydroxyethylamine, CS-W020370, DB04383, FV10652, (s)-(-)-2-amino-3-methyl-1-butanol, AC-13725, AS-35006, BP-12900, SY003828, DB-007623, (1S)-1-(hydroxymethyl)-2-methylpropylamine, NS00068274, ST50340220, V0058, EN300-97459, (S)-(+)-2-Amino-3-methyl-1-butanol, 96%, Q27082424, Z1741982893
Theoretical properties:
molecular_formula: C5H13NO
molecular_weight: 103.16 g/mol
exact_mass: 103.099714038 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Valinol is an organic compound named after, and commonly produced from, the amino acid valine. The compound is chiral and is produced almost exclusively as the S‑isomer (also designated as the L‑isomer), due to the abundant supply of S-valine. It is part of a broader class of amino alcohols.
Compound: D-Valinol
SMILES: OC[C@H](N)C(C)C
InChIKey: NWYYWIJOWOLJNR-YFKPBYRVSA-N
Synonyms: D-Valinol, 4276-09-9, DTXSID80426204, 1-Butanol, 2-amino-3-methyl-, (2R)-, RefChem:585126, DTXCID10377038, 628-067-7, 922-908-4, (2R)-2-amino-3-methylbutan-1-ol, (R)-(-)-2-Amino-3-methyl-1-butanol, (R)-2-Amino-3-methyl-1-butanol, MFCD00064297, (R)-valinol, (R)-2-Amino-3-methylbutan-1-ol, (2R)-2-amino-3-methyl-1-butanol, 1-Butanol, 2-amino-3-methyl-, (R)-, (R)-2-Amino-3-methyl-butan-1-ol, D-2-Amino-3-methyl-1-butanol, Valinol, D-, (-)-Valinol, D-D-Val-ol, (1R)-1-Isopropyl-2-hydroxyethylamine, (2R)-2-Amino-3-Methyl-Butan-1-Ol, (R)-(-)-valinol, 829QNS6ERZ, SCHEMBL82571, SCHEMBL2910122, 2-Amino-3-methyl-1-butanol #, (-)-2-amino-3-methyl-1-butanol, CS-D0610, BBL101600, STL555396, 1-Butanol, 2-amino-3-methyl-, D-, AKOS005259795, EBC-253064, FV36829, AC-13953, AS-12364, HY-30167, SY006320, (R)-(-)-2-amino-3-methyl-butan-1-ol, DB-027171, V0077, [(R)-1-(Hydroxymethyl)-2-methylpropyl]amine, EN300-98065, (R)-(-)-2-Amino-3-methyl-1-butanol, 98%, F045548, Q-102724, D-Valinol, purum, >=96.0% (sum of enantiomers, GC)
Theoretical properties:
molecular_formula: C5H13NO
molecular_weight: 103.16 g/mol
exact_mass: 103.099714038 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Valinol is an organic compound named after, and commonly produced from, the amino acid valine. The compound is chiral and is produced almost exclusively as the S‑isomer (also designated as the L‑isomer), due to the abundant supply of S-valine. It is part of a broader class of amino alcohols.
Compound: Dibutylone
SMILES: O=C(c1cc2OCOc2cc1)C(N(C)C)CC
InChIKey: USEBIPUIVPERGC-UHFFFAOYSA-N
Synonyms: Dibutylone, bk-DMBDB, 802286-83-5, 3ZLY5MSD6N, DTXSID201016921, RefChem:907127, DTXCID301475104, 1-(1,3-Benzodioxol-5-yl)-2-(dimethylamino)-1-butanone, bk-MMBDB, UNII-3ZLY5MSD6N, 1-(1,3-Benzodioxol-5-yl)-2-(dimethylamino)butan-1-one, SCHEMBL30170733, CHEBI:189160, USEBIPUIVPERGC-UHFFFAOYSA-N, 1-(2H-1,3-BENZODIOXOL-5-YL)-2-(DIMETHYLAMINO)BUTAN-1-ONE, NS00015401, Q5272301, (+/-)-1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one, 1-(BENZO(D)(1,3)DIOXOL-5-YL)-2-(DIMETHYLAMINO)BUTAN-1-ONE
Theoretical properties:
molecular_formula: C13H17NO3
molecular_weight: 235.28 g/mol
exact_mass: 235.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dibutylone is a butanone.
wikipedia: Dibutylone (bk-DMBDB) is a stimulant drug of the amphetamine, phenethylamine, cathinone, and phenylisobutylamine families. It is structurally related to butylone, a designer drug that has been detected in products marketed as bath salts or plant food.
In 2018, dibutylone was the third most common drug of the cathinone class to be identified in Drug Enforcement Administration seizures.
SMILES: O=C(O)/C=C/c1cc(OC)c(O)c(c1)O
InChIKey: YFXWTVLDSKSYLW-NSCUHMNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>E</i>-isomer of 5-hydroxyferulic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.