JAZL/ChemGist-CHON huggingface dataset:
Compound: N,N-Dimethylphenethylamine
SMILES: N(CCc1ccccc1)(C)C
InChIKey: TXOFSCODFRHERQ-UHFFFAOYSA-N
Synonyms: N,N-Dimethylphenethylamine, 1126-71-2, N,N-Dimethyl-2-phenylethanamine, N,N-Dimethylphenylethylamine, Dimethylphenethylamine, Benzeneethanamine, N,N-dimethyl-, N,N-Dmpea, N,N-Dimethyl-2-phenylethylamine, Phenethylamine, N,N-dimethyl-, N,N-Dimethyl-2-phenethylamine, DTXSID40150114, I4C10U12C8, NSC-1849, AF2975, RefChem:822627, DTXCID4072605, 628-613-4, 13X1WU55OQ, Benzenemethanamine, N,N,alpha-trimethyl-, (R)-, dimethyl(1-phenylethyl)amine, dimethyl(2-phenylethyl)amine, N,N-Dimethyl-N-phenethylamine, N,N-Dimethylbenzeneethanamine, N-Phenethyldimethylamine, Dimethylaminoethylbenzene, Dimethyl-phenethyl-amine, MFCD00177940, CHEMBL46278, AF 2975, UNII-I4C10U12C8, N,N-Dimethyl-beta-phenethylamine, N,N-dimethyl-2-phenyl-ethanamine, NSC 1849, Phenethylamine,N-dimethyl-, Benzeneethanamine, dimethyl-, SCHEMBL158946, SCHEMBL164552, SCHEMBL168948, SCHEMBL315074, 2-dimethylamino-1-phenylethane, SCHEMBL1382738, SCHEMBL2181988, SCHEMBL4029688, SCHEMBL4698865, 2-phenylethyl-n,n-dimethylamine, N-PHENETHYL DIMETHYLAMINE, SCHEMBL10643116, NSC1849, CHEBI:188983, N,N-Dimethylphenethylamine, 98%, N,N-dimethyl-(2-phenylethyl)amine, BAA12671, N,N-Dimethyl-.beta.-phenethylamine, BDBM50018453, EBC-03975, N,N-Dimethyl-2-phenylethan-1-amine, AKOS015917648, MSK170064-100M, DB-041110, N,N-DIMETHYL-1-PHENYL-2-ETHANAMINE, EN300-322015, F12472, Q27280434, Z168912026, N,N-Dimethylphenethylamine Solution in Methanol, 100ug/mL, InChI=1/C10H15N/c1-11(2)9-8-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H
Theoretical properties:
molecular_formula: C10H15N
molecular_weight: 149.23 g/mol
exact_mass: 149.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 0.898-0.904
solubility: Soluble in water
Descriptions:
pubchem: N,N-Dimethylphenethylamine is a primary amine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: N,N-Dimethylphenethylamine (N,N-DMPEA) is a substituted phenethylamine that is used as a flavoring agent. It is an alkaloid that was first isolated from the orchid Pinalia jarensis.   Its aroma is described as "sweet, fishy". It is mainly used in cereal, cheese, dairy products, fish, fruit and meat. It is also being used in pre-workout and bodybuilding supplements with claims of a stimulant effect.
There is also evidence suggesting that N,N-DMPEA acts as a TAAR1 agonist in humans, and as a 5-HT1A ligand in rats. Some less conclusive research also indicated that it had interaction with MAO-B, most likely as an enzyme substrate and not an inhibitor.
N,N-DMPEA is a positional isomer of methamphetamine. Instead of the methyl group attached to the alpha position of phenylethylamine, it is attached to the nitrogen group. Both substances have the chemical formula C10H15N.
Compound: 2-(Hexyloxy)ethanol
SMILES: O(CCO)CCCCCC
InChIKey: UPGSWASWQBLSKZ-UHFFFAOYSA-N
Synonyms: 2-(Hexyloxy)ethanol, 112-25-4, Ethylene glycol monohexyl ether, 2-Hexyloxyethanol, 2-HEXOXYETHANOL, Ethanol, 2-(hexyloxy)-, Hexyl cellosolve, n-Hexyl cellosolve, Glycol monohexyl ether, Cellosolve, N-hexyl-, Ethylene glycol n-hexyl ether, Ethanol, 2-hexyloxy-, DTXSID1026908, Ethylene glycol-n-monohexyl ether, 7P0O8282NR, DTXCID606908, EGHE, RefChem:922359, 203-951-1, 2-(hexyloxy)ethan-1-ol, 2-Hexyloxy-1-ethanol, MFCD00045997, Ethylene glycol mono-n-hexyl ether, 31726-34-8, 2-hexyloxyethan-1-ol, CAS-112-25-4, HSDB 5569, EINECS 203-951-1, Ethylene glycol hexyl ether, BRN 1734691, UNII-7P0O8282NR, 2-hexyloxy-ethanol, 2-(n-Hexyloxy)ethanol, Ethylenglykolmonohexylether, 2-(1-Hexyloxy) ethanol, EC 203-951-1, SCHEMBL24741, 4-01-00-02383 (Beilstein Handbook Reference), orb2942332, SCHEMBL1402432, SCHEMBL6738716, SCHEMBL7736690, SCHEMBL8977739, SCHEMBL8977741, CHEMBL3188016, HY-W130500A, Tox21_202105, Tox21_300545, MSK162634, SBB060173, AKOS009156771, Ethylene glycol monohexyl ether, 99%, NCGC00248089-01, NCGC00248089-02, NCGC00254448-01, NCGC00259654-01, LS-13544, SY049204, DB-041064, H0343, NS00007590, ST50824039, EN300-114321, F71224, Q27268660, Ethylene glycol monohexyl ether, BioXtra, >=99.0% (GC)
Theoretical properties:
molecular_formula: C8H18O2
molecular_weight: 146.23 g/mol
exact_mass: 146.130679813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 10
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: WATER-WHITE LIQ
color: WATER-WHITE LIQ
boiling_point: 208 °C @ 760 MM HG
melting_point: -45.1 °C
density: 0.8894 @ 20 °C/20 °C
solubility: SLIGHTLY SOL IN WATER; VERY SOL IN ALC & ETHER
flash_point: 195 °F OC
vapor_pressure: 0.05 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Hexoxyethanol, or 2-(hexyloxy)ethanol, is a glycol ether that has a chemical formula of C8H18O2.
Compound: Trofinetide
SMILES: O=C(N[C@H](C(=O)O)CCC(=O)O)[C@]1(N(C(=O)CN)CCC1)C
InChIKey: BUSXWGRAOZQTEY-SDBXPKJASA-N
Synonyms: Trofinetide, 853400-76-7, NNZ-2566, DAYBUE, ACP-2566, trofinetida, L-Glutamic acid, glycyl-2-methyl-L-prolyl-, Z2ME8F52QL, (2S)-2-[[(2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl]amino]pentanedioic acid, DTXSID101336041, trofinetidum, (2S)-2-(((2S)-1-(2-aminoacetyl)-2-methylpyrrolidine-2-carbonyl)amino)pentanedioic acid, RefChem:59119, DTXCID701766129, (2S)-2-(((2S)-1-(2-aminoacetyl)-2-methylpyrrolidin-2-yl)formamido)pentanedioic acid, Trofinetide [INN], Glycyl-2-methyl-L-prolyl-L-glutamic acid, Trofinetide [USAN], Trofinetide(NNZ2566), glycyl-L-2-methylprolyl-L-glutamic acid, Trofinetide (>90%), UNII-Z2ME8F52QL, Glycyl-2-methyl-L-prolyl-L-glutamic Acid; Glycyl-L-2-methylprolyl-L-glutamic Acid; NNZ 2566, NNZ 2566, Daybue (TN), DAYBUE STIX, Trofinetide (USAN/INN), Trofinetide [USAN:INN], TROFINETIDE [WHO-DD], CHEMBL197084, orb1307647, SCHEMBL1170014, GTPL12482, NNZ2566, CHEBI:229599, GLXC-15737, ((S)-1-glycyl-2-methylpyrrolidine-2-carbonyl)-L-glutamic acid, DJB40076, EX-A7815, MFCD28502204, WHO 10076, AKOS030607026, analogue 4 [PMID: 15837309], AT37725, CS-8154, DB06045, (2S)-2-[[(2S)-1-(2-aminoacetyl)-2-methyl-pyrrolidine-2-carbonyl]amino]pentanedioic Acid, EBC-2680075, DA-68364, HY-16757, MS-24628, glycyl-alpha-methyl-L-prolyl-L-glutamic acid, D12400, Q27294917
Theoretical properties:
molecular_formula: C13H21N3O6
molecular_weight: 315.32 g/mol
exact_mass: 315.14303540 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 7
heavy_atom_count: 22
topological_polar_surface_area: 150 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 655.4±55
Descriptions:
pubchem: Trofinetide is a tripeptide comprising of glycine, 2-methyl-L-proline, and L-glutamic acid joined in sequence by peptide linkages. It is the first and only treatment approved by the FDA specifically indicated for Rett syndrome in adults and pediatric patients two years of age and older. It has a role as a neuroprotective agent and an anti-inflammatory agent. It is a secondary carboxamide, a tertiary carboxamide, a dicarboxylic acid, a pyrrolidinecarboxamide, a tripeptide and a primary amino compound. It is functionally related to a glycine and a L-glutamic acid.
chebi: A tripeptide comprising of glycine, 2-methyl-<small>L</small>-proline, and <small>L</small>-glutamic acid joined in sequence by peptide linkages.  It is the first and only treatment approved by the FDA specifically indicated for Rett syndrome in adults and pediatric patients two years of age and older.
chembl: TROFINETIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Trofinetide, sold under the brand name Daybue, is a medication used for the treatment of Rett syndrome. It is taken by mouth.
The most common adverse reactions include diarrhea and vomiting.
Trofinetide was approved for medical use in the United States in March 2023. The US Food and Drug Administration (FDA) considers it to be a first-in-class medication.
Compound: scriptaid
SMILES: O=C1N(C(=O)c2cccc3c2c1ccc3)CCCCCC(=O)NO
InChIKey: JTDYUFSDZATMKU-UHFFFAOYSA-N
Synonyms: scriptaid, 287383-59-9, GNF-PF-2024, 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide, EJQ8CD8BSV, 1h-benz[de]isoquinoline-2(3h)-hexanamide, n-hydroxy-1,3-dioxo-, N-Hydroxy-1,3-dioxo-1H-benz(de)isoquinoline-2(3H)-hexan amide, DTXSID70274458, 1H-BENZ(DE)ISOQUINOLINE-2(3H)-HEXANAMIDE, N-HYDROXY-1,3-DIOXO-, 6-(1,3-dioxobenzo(de)isoquinolin-2-yl)-N-hydroxyhexanamide, RefChem:931493, DTXCID40225937, Scriptide, 6-(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-hydroxyhexanamide, GCK 1026, Scriptide;GCK1026, MFCD00386477, CHEMBL96051, SB-556629, N-Hydroxy-1,3-dioxo-1H-benz[de]isoquinoline-2(3H)-hexananmide, 6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexanoic acid hydroxyamide, CGK-1026, UNII-EJQ8CD8BSV, Scriptaid(GCK1026)?, CBDivE_004422, Scriptaid, >=95%, solid, SCHEMBL780490, GTPL7505, orb1300292, SCHEMBL29383029, CHEBI:92401, GLXC-02821, HMS3269C11, HMS3413M06, HMS3653D06, HMS3677M06, EX-A1108, MLA38359, BDBM50328678, EBC-36039, s8043, SBB039068, STL259803, AKOS000267387, CCG-208690, EG-0074, Scriptaid - CAS 287383-59-9, NCGC00159564-01, NCGC00159564-05, AC-35507, DA-33610, HY-15489, ST45174702, SW219824-1, AB00075588-01, EN300-17995595, SR-01000398526, SR-01000398526-1, BRD-K22503835-001-03-7, BRD-K22503835-001-05-2, BRD-K22503835-001-11-0, BRD-K22503835-001-12-8, Q27088763, Z56773477, 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanehydroxamic acid, 6-{2,4-dioxo-3-azatricyclo[7.3.1.0,5,13]trideca-1(13),5,7,9,11-pentaen-3-yl}-N-hydroxyhexanamide
Theoretical properties:
molecular_formula: C18H18N2O4
molecular_weight: 326.3 g/mol
exact_mass: 326.12665706 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 24
topological_polar_surface_area: 86.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 6-(1,3-dioxo-2-benzo[de]isoquinolinyl)-N-hydroxyhexanamide is a member of isoquinolines.
chembl: SCRIPTAID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Scriptaid is a drug which acts as a histone deacetylase inhibitor, and was one of the first compounds discovered via high-throughput screening that acts at this target. Scriptaid itself was never developed for medical applications, but led to the development of structurally related drugs such as vorinostat, which have been accepted into clinical use. Most early research using these compounds focused on their anti-cancer activity, but more recent research has found scriptaid to be useful in other applications such as cloning and research into regulation of metabolism.
Compound: 3-Nitrooxypropanol
SMILES: O=[N+](OCCCO)[O-]
InChIKey: PTMLFFXFTRSBJW-UHFFFAOYSA-N
Synonyms: 3-Nitrooxypropanol, 3 NP compound, RefChem:551402, Abrucomstat, 100502-66-7, 3-hydroxypropyl Nitrate, 3-Nitroxypropanol, 1,3-PROPANEDIOL, 1-NITRATE, 3-NOP, 3-(Nitrooxy)propan-1-ol, Abrucomstat [USAN], 1,3-Propanediol, mononitrate, 582N19CWP9, MFCD31731012, 3NOP, Bovaer, Abrucomstat?, 3-nitrooxypropan-1-ol, ABRUCOMSTAT [INN], 3-(Nitrooxy)propane-1-ol, 3-Nitroxypropanol; 3-NOP, 1,3-Propanediole mononitrate, C3H7NO4, SCHEMBL220976, UNII-582N19CWP9, orb1692039, CHEMBL1817841, DTXSID10760800, CHEBI:232818, PTMLFFXFTRSBJW-UHFFFAOYSA-N, WHO 11507, AKOS040756411, EBC-348046, MSK182459-100Y, DA-70456, MS-22756, SY345141, HY-139566, CS-0213543, F83064, 3-Nitrooxypropanol Solution in Ethanol, 100ug/mL, F979989
Theoretical properties:
molecular_formula: C3H7NO4
molecular_weight: 121.09 g/mol
exact_mass: 121.03750770 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-Nitrooxypropanol is an organic molecular entity.
chembl: ABRUCOMSTAT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
wikipedia: 3-Nitrooxypropanol (abbreviated as 3-NOP or 3NOP, commercially known as Bovaer) is a synthetic organic compound with the formula HOCH2CH2CH2ONO2. It is the mononitrate ester of 1,3-propanediol and acts as an enzyme inhibitor that specifically targets methyl coenzyme M reductase (MCR), the enzyme that catalyzes the final step of methanogenesis in microbes living in the digestive system of ruminants, such as cows and sheep.
When added to the feed of ruminant animals, it significantly lowers methane emissions by inhibiting the activity of MCR without being incorporated into milk or meat. It causes a slight increase in feed conversion without affecting raw yields. Studies have demonstrated that methane output is lowered by 30%.
SMILES: O=C(NCC(C)C)/C=C/C=C/CCCCCC/C=C/c1cc2OCOc2cc1
InChIKey: FPMPOFBEYSSYDQ-AUVZEZIHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: GUINEENSINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 1,1,3,3-Tetramethylurea
SMILES: O=C(N(C)C)N(C)C
InChIKey: AVQQQNCBBIEMEU-UHFFFAOYSA-N
Synonyms: 1,1,3,3-Tetramethylurea, TETRAMETHYLUREA, 632-22-4, Temur, Urea, tetramethyl-, N,N,N',N'-Tetramethylurea, Tetramethyluree, Urea, 1,1,3,3-tetramethyl-, NSC-91488, 2O1EJ64031, DTXSID1060893, CHEBI:84278, RefChem:188798, DTXCID1043750, 211-173-9, TMU, Tetramethyl Urea, NSC 91488, urea, N,N,N',N'-tetramethyl-, MFCD00008319, N,N,N',N'-tetramethyl-urea, TETRAMETHYLUREA-D12, Tetramethyluree [French], (dimethylamino)-N,N-dimethylcarboxamide, tetramethylcarbamide, HSDB 129, EINECS 211-173-9, BRN 0773898, AI3-50988, Tetramethyl-urea, UNII-2O1EJ64031, Tetramethylurea, 99%, 1,3,3-Tetramethylurea, Urea,1,3,3-tetramethyl-, TETRAMETHYLUREA [MI], SCHEMBL24760, 4-04-00-00225 (Beilstein Handbook Reference), CHEMBL11949, N,N,N',N'-tetramethyl urea, TETRAMETHYLUREA [HSDB], n,n,n',n',-tetramethyl urea, SCHEMBL1099334, WLN: 1N1&VN1&1, ((CH3)2N)2CO, NSC91488, Tetramethylurea, >=99.5% (GC), SBB060410, UREA,1,1,3,3-TETRAMETHYL, AKOS015918289, TETRAMETHYLUREA, 1,1,3,3-, FT32584, MSK169477-100M, Tetramethylurea 1,1,3,3-Tetramethylurea, DB-054437, CS-0011002, NS00035386, ST51046596, D70479, EN300-108206, Tetramethylurea Solution in Methanol, 100ug/mL, F094805, Q26699773, Tetramethylurea, BCR(R) certified Reference Material, F0001-1719, InChI=1/C5H12N2O/c1-6(2)5(8)7(3)4/h1-4H
Theoretical properties:
molecular_formula: C5H12N2O
molecular_weight: 116.16 g/mol
exact_mass: 116.094963011 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: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: LIQUID
color: LIQUID
odor: FAINT, PLEASANT
boiling_point: 176.5 °C
melting_point: -1.2 °C
density: 0.9687 @ 20 °C/4 °C
solubility: MISCIBLE WITH WATER, PETROLEUM ETHER, ALL COMMON SOLVENTS
flash_point: ABOUT 75 °C
vapor_pressure: vaopr pressure = 13.9 mm Hg @ 71 °C
Descriptions:
pubchem: 1,1,3,3-tetramethylurea is a member of the class of ureas that is urea substituted by methyl groups at positions 1, 1, 3 and 3 respectively. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
chebi: A member of the class of ureas that is urea substituted by methyl groups at positions 1, 1, 3 and 3 respectively. Metabolite observed in cancer metabolism.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetramethylurea (TMU) is the organic compound with the formula (Me2N)2CO.  It is a substituted urea.  This colorless liquid is used as an aprotic-polar solvent, especially for aromatic compounds and is used e. g. for Grignard reagents. TMU has a mild aromatic odor and, unlike other compounds of urea, is a colorless liquid.
Compound: SCHEMBL24102490
SMILES: O=C1C=C2C(C3C(C4C(C(O)CC4)(C)CC3C)C(C2)C)CC1
InChIKey: KVIKZOGGZHCGFH-UHFFFAOYSA-N
Synonyms: SCHEMBL24102490
Theoretical properties:
molecular_formula: C20H30O2
molecular_weight: 302.5 g/mol
exact_mass: 302.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SCHEMBL19032411
SMILES: O=C1C=C2C(=C3C(C4C(C(O)CC4)(C)CC3)CC2)CC1
InChIKey: PUQSDJZESAQGQS-UHFFFAOYSA-N
Synonyms: SCHEMBL19032411, AKOS015914199, NS00002504
Theoretical properties:
molecular_formula: C18H24O2
molecular_weight: 272.4 g/mol
exact_mass: 272.177630004 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Etrosteron
SMILES: O=C(Oc1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CCCCCCCCC=C)CC4)(C)CC3)CC2)cc1)CCCCCCCCC=C
InChIKey: LVJFPCSLAMHGAU-OBRFQGJBSA-N
Synonyms: Etrosteron, 74798-17-7, 68XRU2GP58, ESTRADIOL DIUNDECYLENATE, RefChem:139302, Estrosteron, [(8R,9S,13S,14S,17S)-13-methyl-3-undec-10-enoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undec-10-enoate, Estra-1,3,5(10)-triene-3,17-diol (17beta)-, di-10-undecenoate, UNII-68XRU2GP58, SCHEMBL8950966, DTXSID70996325, Estra-1(10),2,4-triene-3,17-diyl diundec-10-enoate, Estra-1,3,5(10)-triene-3,17beta-diol di-10-undecenoate, 17beta-Estra-1(10),2,4-triene-3,17-diyl diundec-10-enoate
Theoretical properties:
molecular_formula: C40H60O4
molecular_weight: 604.9 g/mol
exact_mass: 604.44916039 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 22
heavy_atom_count: 44
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Estradiol diundecylenate (brand name Etrosteron), or estradiol diundecenoate, also known as 17β-estradiol 3,17β-diundec-10-enoate, is a semisynthetic steroidal estrogen and an estrogen ester – specifically, the 3,17β-diundecylenate ester of estradiol – which was previously marketed in Argentina.
Compound: Estrone cyanate
SMILES: O=C1[C@@]2([C@H]([C@H]3[C@@H](c4c(cc(OC#N)cc4)CC3)CC2)CC1)C
InChIKey: OIOQBNDENVAFEU-VXNCWWDNSA-N
Synonyms: Estrone cyanate, D-Estrone 3-cyanate, YV53AV45DS, UNII-YV53AV45DS, 23623-36-1, CHEMBL1627995, Estra-1,3,5(10)-trien-17-one, 3-cyanato-, (3aS,3bR,9bS,11aS)-11a-Methyl-1-oxo-1H,2H,3H,3ah,3bh,4H,5H,9bh,10H,11H,11ah-cyclopenta(a)phenanthren-7-yl cyanate, (3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl cyanate, SCHEMBL217968, DTXSID801046841, BDBM50370421
Theoretical properties:
molecular_formula: C19H21NO2
molecular_weight: 295.4 g/mol
exact_mass: 295.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 50.1 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: Estrone cyanate, or estrone 3-O-cyanate, also known as estrocyanate, is an estrogen and an estrogen ester – specifically, the 3-O-cyanate ester of estrone – which was investigated for potential use in birth control pills but was found to be of relatively low potency and ultimately was never marketed.
SMILES: O=C1O[C@@H]2C[C@@H]3[C@H]4[C@@H](c5c(cc(O)cc5)CC4)CC[C@@]3([C@@]2(C1)O)C
InChIKey: NLUGVTJBNRSIKH-VFCLNGDNSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 6639-99-2
SMILES: Oc1cc2c(c3c([C@H]4[C@]([C@H](O)CC4)(C)CC3)cc2)cc1
InChIKey: RYWZPRVUQHMJFF-KSZLIROESA-N
Synonyms: 6639-99-2, alpha-Dihydroequilenin, alfa-Dihydroequilenina, alpha-Dihydroequilenina, alfa-Dihydroequilenina [Spanish], NSC 12171, alpha-Dihydroequilenina [Spanish], .alpha.-Dihydroequilenin, EINECS 229-650-5, alpha-Estra-1,3,5,7,9-pentaen-3,17-diol, DTXSID701047939, Estra-1,3,5(10),6,8-pentaene-3,17alpha-diol, RefChem:555691, DTXCID301529555, 17alpha-Dihydroequilenin, 17a-Dihydro Equilenin, 17alpha-Dihydro Equilenin, 17|A-Dihydro Equilenin, CHEMBL135236, Estra-1,3,5,7,9-pentaene-3,17alpha-diol, NSC-12171, (13S,14S,17R)-13-methyl-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthrene-3,17-diol, 17?-Dihydro equilenin, (1R,3aS,11aS)-11a-methyl-1H,2H,3H,3aH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol, (13S,14S,17R)-13-Methyl-12,13,14,15,16,17-hexahydro-11H-cyclopenta[a]phenanthrene-3,17-diol, 17ALPHA-DIHYDROEQUILIN (50 MG), .alpha.-Dihydroequilenina, D9ZR4ZMP2S, Dihydroequilenin, 17alpha-, SCHEMBL124409, (17alpha)-Estra-1,3,5,7,9-pentaene-3,17-diol, SCHEMBL29442901, CHEBI:34178, RYWZPRVUQHMJFF-KSZLIROESA-N, GAA63999, NSC12171, BDBM50136243, NS00003851, .alpha.-Estra-1,5,7,9-pentaen-3,17-diol, Estra-1,5,7,9-pentaene-3,17.alpha.-diol, WLN: L E5 B666 FV OV NHTT&&J E1 &A, Estra-1,5(10),6,8-pentaene-3,17.alpha.-diol, Q27115875, Estra-1,3,5,7,9-pentaene-3,17-diol, (17alpha)-, Estra-1,5(10),6,8-pentaene-3,17-diol, (17.alpha.)-, (13S,14S,17R)-13-Methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
Theoretical properties:
molecular_formula: C18H20O2
molecular_weight: 268.3 g/mol
exact_mass: 268.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 17alpha-Dihydroequilenin is a 3-hydroxy steroid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 17α-Dihydroequilenin, or α-dihydroequilenin, also known as 6,8-didehydro-17α-estradiol, as well as estra-1,3,5(10),6,8-pentaen-3,17α-diol, is a naturally occurring steroidal estrogen found in horses which is closely related to equilin, equilenin, and 17α-estradiol, and, as the 3-sulfate ester sodium salt, is a minor constituent (1.2%) of conjugated estrogens (Premarin).