JAZL/ChemGist-CHON huggingface dataset:
Compound: 25680-68-6
SMILES: O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=C[C@H](O)CC4)CC3)C)CC2)CC1)C)C
InChIKey: QWVWXRKHAXWWSV-QYYVTAPASA-N
Synonyms: 25680-68-6, 3alpha-Hydroxy-4-pregnen-20-one, 6U8M6JFV3W, DTXSID50948564, 3-hydroxypregn-4-en-20-one, 3alphaHP, 3-dihydroprogesterone, RefChem:94386, DTXCID901376794, (3ALPHA)-3-HYDROXYPREGN-4-EN-20-ONE, 3alpha-dihydroprogesterone, 4-Pregnene-3alpha-ol-20-one, 3alpha-Hydroxy Progesterone, 3?-Hydroxy Progesterone, 3alpha-Hydroxypregn-4-en-20-one, Pregn-4-en-20-one, 3-hydroxy-, (3alpha)-, UNII-6U8M6JFV3W, 3a-hydroxy-4-pregnen-20-one, CHEMBL288508, SCHEMBL3237195, DTXSID201032983, 1-[(1S,3aS,3bS,7R,9aR,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethan-1-one, 3.ALPHA.-HYDROXY-4-PREGNEN-20-ONE, PREGN-4-EN-20-ONE, 3.ALPHA.-HYDROXY-, (3.ALPHA.)-3-HYDROXYPREGN-4-EN-20-ONE, Q21099649
Theoretical properties:
molecular_formula: C21H32O2
molecular_weight: 316.5 g/mol
exact_mass: 316.240230259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A 3β-hydroxy steroid that is 4-pregnen-3β-ol substituted by an oxo group at position 20.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3α-Dihydroprogesterone (3α-DHP), also known as 3α-hydroxyprogesterone, as well as pregn-4-en-3α-ol-20-one, is an endogenous neurosteroid. It is biosynthesized by 3α-hydroxysteroid dehydrogenase from progesterone. 3α-DHP has been found to act as a positive allosteric modulator of the GABAA receptor and is described as being as active as allopregnanolone in regard to this action. In accordance, it has anxiolytic effects in animals. 3α-DHP has also been found to inhibit the secretion of follicle-stimulating hormone (FSH) from the rat pituitary gland, demonstrating possible antigonadotropic properties. Unlike the case of most other inhibitory neurosteroids, 3α-DHP production is not blocked by 5α-reductase inhibitors like finasteride. No data were available on the progestogenic activity of 3α-DHP as of 1977. Levels of 5α-DHP have been quantified.
Compound: 566-66-5
SMILES: O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=C[C@@H](O)CC4)CC3)C)CC2)CC1)C)C
InChIKey: QWVWXRKHAXWWSV-QGVNFLHTSA-N
Synonyms: 566-66-5, (3beta)-3-hydroxypregn-4-en-20-one, 3beta-dihydroprogesterone, 3beta-Hydroxypregn-4-en-20-one, AW2D4ZZ5YQ, 4-pregnen-3beta-ol-20-one, 3-Hydroxy-4-pregnen-20-one, UNII-AW2D4ZZ5YQ, 3beta-Hydroxy Progesterone, Pregn-4-en-20-one, 3beta-hydroxy-, 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone, 1-((3S,8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethanone, 3?-Hydroxy Progesterone, SCHEMBL5859462, CHEBI:85899, 3beta-hydroxypregn-4-ene-20-one, DTXSID001047940, 3.BETA.-DIHYDROPROGESTERONE, MFCD00272003, 4-PREGNEN-3.BETA.-OL-20-ONE, 1-[(3S,8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-dimethyl-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone, SY368375, 3.BETA.-HYDROXYPREGN-4-EN-20-ONE, PREGN-4-EN-20-ONE, 3.BETA.-HYDROXY-, (3.BETA.)-3-HYDROXYPREGN-4-EN-20-ONE, Q25099501
Theoretical properties:
molecular_formula: C21H32O2
molecular_weight: 316.5 g/mol
exact_mass: 316.240230259 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-pregnen-3beta-ol-20-one is a 3beta-hydroxy steroid that is 4-pregnen-3beta-ol substituted by an oxo group at position 20. It is a 3beta-hydroxy steroid, a 20-oxo steroid and a C21-steroid. It is functionally related to a progesterone.
chebi: A 3β-hydroxy steroid that is 4-pregnen-3β-ol substituted by an oxo group at position 20.
wikipedia: Pennsylvania Route 66 (PA 66) is a 139.7-mile-long (224.8 km) state highway in Western Pennsylvania. Its southern terminus is at U.S. Route 119 (US 119) near Interstate 70 (I-70) near New Stanton. Its northern terminus is at US 6 in Kane.
The southernmost 13.7 miles (22.0 km) of the route is a controlled-access toll road named the Amos K. Hutchinson Bypass and is signed as PA Turnpike 66, a part of the Pennsylvania Turnpike System serving as a bypass of Greensburg. The Bypass runs between US 119 and US 22.  This portion is also part of Corridor M of the Appalachian Development Highway System.
Compound: NCIOpen2_003549
SMILES: O=C1CC2=C(C3C(C4C(C(O)(C=C)CC4)(C)CC3)CC2)CC1
InChIKey: YPVUHOBTCWJYNQ-UHFFFAOYSA-N
Synonyms: NCIOpen2_003549, DTXSID60864423, 17-hydroxy-17-vinylestr-5(10)-en-3-one, 17-Hydroxy-19-norpregna-5(10),20-dien-3-one
Theoretical properties:
molecular_formula: C20H28O2
molecular_weight: 300.4 g/mol
exact_mass: 300.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: DTXSID80865179
SMILES: O=C1C=C2C(C3C(C4C(C(OC(=O)C)(C(=O)C)CC4)(C)CC3C)CC2)CC1
InChIKey: IWSXBCZCPVUWHT-UHFFFAOYSA-N
Synonyms: DTXSID80865179, NS00040633, 11-Methyl-3,20-dioxo-19-norpregn-4-en-17-yl acetate
Theoretical properties:
molecular_formula: C23H32O4
molecular_weight: 372.5 g/mol
exact_mass: 372.23005950 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 27
topological_polar_surface_area: 60.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1C=C2C(C3C(C4C(C(OC(=O)CCCCCC)(C(=O)C)CC4)(C)CC3)CC2)(C)CC1
InChIKey: NKJYZYWCGKSMSV-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C28H42O4
molecular_weight: 442.6 g/mol
exact_mass: 442.30830982 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 32
topological_polar_surface_area: 60.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
SMILES: O=C1C=C2C(C3C(C4C(C(C(=O)C)CC4)(C)CC3)CC2)(C)CC1
InChIKey: RJKFOVLPORLFTN-UHFFFAOYSA-N
Synonyms: 1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one, 1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta(a)phenanthren-7-one, RefChem:429015, 112-169-9, 17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, NCIOpen2_008018, CHEMBL125608, SCHEMBL5021330, CHEBI:181131, RJKFOVLPORLFTN-UHFFFAOYSA-N, HMS5079N14, ALBB-025008, CAA75510, BBL005654, STK374710, AKOS005447502, NCGC00015785-03, NCGC00015785-05, NCGC00015785-06, NCGC00015785-07, NCGC00015785-09, VS-01588, AB01321445-02, 9-BETA,10-ALPHA-PREGN-4-ENE-3,20-DIONE
Theoretical properties:
molecular_formula: C21H30O2
molecular_weight: 314.5 g/mol
exact_mass: 314.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 17-Acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is a corticosteroid hormone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 7α-Thioprogesterone (7α-TP4; developmental code name SC-8365; also known as 7α-mercaptopregn-4-ene-3,20-dione) is a synthetic, steroidal, and potent antimineralocorticoid (putative) and antiandrogen which was developed by G. D. Searle & Co and was described in the late 1970s and early 1980s but was never developed or introduced for medical use. It is a derivative of progesterone (pregn-4-ene-3,20-dione) with a thio (sulfur) substitution at the C7α position, and is related to the spirolactone group of drugs but lacks a γ-lactone ring.
As an antiandrogen, 7α-TP4 has approximately 8.5% of the affinity of dihydrotestosterone (DHT) for the rat ventral prostate androgen receptor (AR), which is similar to that of spironolactone and its active metabolite 7α-thiomethylspironolactone. The drug has also been assessed at steroid hormone-associated carrier proteins, and shows very low binding to sex hormone-binding globulin (SHBG) but high affinity for corticosteroid-binding globulin (CBG) approximately equal to that of progesterone.
7α-Acetylthio-17α-hydroxyprogesterone, a related derivative of progesterone and also of 17α-hydroxyprogesterone, has been found to possess potent antimineralocorticoid activity similarly. Spironolactone is the derivative of this compound in which the acetyl group at the C17β position has been cyclized with the C17α hydroxyl group to form a spiro 21-carboxylic acid γ-lactone ring.
Compound: 1-HYDROXYPYRENE
SMILES: Oc1c2c3c4c(cccc4ccc3cc1)cc2
InChIKey: BIJNHUAPTJVVNQ-UHFFFAOYSA-N
Synonyms: 1-HYDROXYPYRENE, Pyren-1-ol, 5315-79-7, 1-Pyrenol, 3-Hydroxypyrene, DTXSID1038298, N2H6O5V707, NSC-30968, DTXCID9018298, RefChem:433191, 624-224-9, 1,5-dihydropyren-1-ol, pyrenol, MFCD00044543, 1-Hydroxy pyrene, 63021-84-1, hydroxypyrene, NSC 30968, UNII-N2H6O5V707, 1-Pyrenol; 1-Hydroxypyrene; 3-Hydroxypyrene; 3-Pyrenol; NSC 30968, 3-Oxypyren, 1-Hydroxypyrene, 98%, BIDD:ER0523, BIDD:GT0133, SCHEMBL218996, SCHEMBL282783, orb1307142, CHEMBL3184813, SCHEMBL29362339, SCHEMBL29571791, CHEBI:34093, MSK4377, NSC30968, Tox21_300617, AKOS015905692, CS-W014791, EBC-616040, HY-W014075, SB67012, NCGC00248108-01, NCGC00254432-01, DS-14633, PD158310, SY045995, CAS-5315-79-7, H1435, NS00014602, ST50825689, I10264, F214895, Q21099650, 1-Hydroxypyrene, certified reference material, TraceCERT(R)
Theoretical properties:
molecular_formula: C16H10O
molecular_weight: 218.25 g/mol
exact_mass: 218.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 180 °C
Descriptions:
pubchem: 1-Hydroxypyrene is a member of pyrenes.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Hydroxypyrene is a human metabolite. It can be found in urine of outdoor workers exposed to air pollution.
SMILES: O=C(O)CCCCCCC[C@H](O)/C=C/C=C\CCCCC
InChIKey: NPDSHTNEKLQQIJ-UINYOVNOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 9-HODE in which the 9-hydroxy group has <i>S</i>-stereochemistry.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione
SMILES: O=C1c2c3c(c(ccc3)C)ccc2C=4OCC(C4C1=O)C
InChIKey: HARGZZNYNSYSGJ-UHFFFAOYSA-N
Synonyms: 1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione, 1,6-Dimethyl-1,2-Dihydronaphtho(1,2-G)(1)Benzofuran-10,11-Dione, RefChem:1053510, DIHYDROTANSHINONE, 125623-97-4, CHEMBL1358724, BSPBio_002470, SPECTRUM1505825, orb1304266, orb3139798, SCHEMBL5940466, HARGZZNYNSYSGJ-UHFFFAOYSA-N, 1,6-dimethyl-1,2-dihydronaphtho[1,2-g]benzofuran-10,11-dione, 1,6-dimethyl-1H,2H,10H,11H-phenanthro[1,2-b]furan-10,11-dione, BDBM50391428, AKOS015903073, dihydrotanshinone capital I, Ukrainian, CCG-214427, EBC-474047, NCGC00095712-01, NCGC00095712-02, NCGC00095712-03, AC-22922, BS-43783, Dihydrotanshinone I; 15,16-Dihydrotanshinone I, AO-088/21192004
Theoretical properties:
molecular_formula: C18H14O3
molecular_weight: 278.3 g/mol
exact_mass: 278.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 43.4 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: O1[C@@H](O[C@H](/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(\C=C\C2=C(C[C@@H](O)CC2(C)C)C)/C)\C)/C)/C)/C)C(O)(C)C)[C@@H](O)[C@H](O)[C@@H]([C@@H]1C)O
InChIKey: MUCOHWBULSBLLZ-BKTOZJOHSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Cyclopentyl methyl ether
SMILES: O(C1CCCC1)C
InChIKey: SKTCDJAMAYNROS-UHFFFAOYSA-N
Synonyms: Cyclopentyl methyl ether, Methoxycyclopentane, 5614-37-9, Cyclopentane, methoxy-, Cyclopentane,methoxy-, methyl cyclopentyl ether, 4067E5GBKB, DTXSID2074958, CYCLOPENTYL METHYL ETHER [MI], RefChem:581084, DTXCID1042023, 445-090-6, 611-360-9, CPME, MFCD08276401, cyclopentylmethylether, Methoxycyclopentane; CPME; Methyl Cyclopentyl Ether;, UNII-4067E5GBKB, methoxy-cyclopentane, cylopentylmethylether, cylopentyl-methylether, cyclopentylmethyl ether, SCHEMBL20532, SCHEMBL196758, SCHEMBL386987, SCHEMBL498502, SCHEMBL1040587, SCHEMBL3825760, SCHEMBL3934764, SCHEMBL10330916, AKOS015912879, 99.9% +(contains BHT as inhibitor), AT32601, FC58722, DA-34934, FC146205, M1698, NS00021215, Cyclopentyl methyl ether - stabilized with BHT, EN300-1168525, F094844, Q3333694, Cyclopentyl methyl ether, inhibitor-free, anhydrous, >=99.9%, CYCLOPENTYL METHYL ETHER (CONTAINS 50 PPM BHT AS INHIBITOR), Cyclopentyl methyl ether contains 50 ppm BHT as inhibitor, =99.90%, Cyclopentyl methyl ether, contains 50 ppm BHT as inhibitor, anhydrous, >=99.9%, Cyclopentyl methyl ether, contains 50 ppm BHT as inhibitor, ReagentPlus(R), >=99.90%
Theoretical properties:
molecular_formula: C6H12O
molecular_weight: 100.16 g/mol
exact_mass: 100.088815002 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 7
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclopentyl methyl ether (CPME), also known as methoxycyclopentane, is a hydrophobic ether solvent. A high boiling point of 106 °C (223 °F) and preferable characteristics such as low formation of peroxides, relative stability under acidic and basic conditions, formation of azeotropes with water coupled with a narrow explosion range render CPME an attractive alternative to other ethereal solvents such as tetrahydrofuran (THF), 2-methyltetrahydrofuran (2-MeTHF), dioxane, and 1,2-dimethoxyethane (DME).
Compound: 14-O-methyloxymorphone
SMILES: O=C1[C@@H]2Oc3c(O)ccc4c3[C@]25[C@](OC)([C@H](N(C)CC5)C4)CC1
InChIKey: FCIDDJPMOSRHJG-XFKAJCMBSA-N
Synonyms: 14-O-methyloxymorphone, CHEMBL607405, 14-Methoxydihydromorphinone, SCHEMBL525882, FCIDDJPMOSRHJG-XFKAJCMBSA-N, DTXSID301032748, BDBM50326662, (4R,4aS,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-2,3,4,4a,5,6-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7(7aH)-one, (4R,4aS,7aR,12bS)-9-hydroxy-4a-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one, 10-hydroxy-17-methoxy-4-methyl-(13R,17S)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-one
Theoretical properties:
molecular_formula: C18H21NO4
molecular_weight: 315.4 g/mol
exact_mass: 315.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 59 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 14-Methoxydihydromorphinone is a semi-synthetic opioid related to 14-methoxymetopon (14-MM), an opioid with a Ki of 0.15 nM, and 14-O-methyloxymorphone (14-OMO) with a Ki of 0.10 nM. By contrast, oxymorphone has a Ki of 0.97 nM and morphine one of 6.55 nM (all at mu receptors). This suggests that both 14-OMO and 14-MM have a higher mu/kappa selectivity than oxymorphone.
Compound: 1,3-Phenylene diisocyanate
SMILES: O=C=Nc1cc(N=C=O)ccc1
InChIKey: VGHSXKTVMPXHNG-UHFFFAOYSA-N
Synonyms: 1,3-Phenylene diisocyanate, 123-61-5, 1,3-Diisocyanatobenzene, Benzene, 1,3-diisocyanato-, m-Phenylene diisocyanate, Benzene 1,3-diisocyanate, Nacconate 400, m-Phenylene isocyanate, Benzene, m-diisocyanato-, Benzene-1,3-diisocyanate, ISOCYANIC ACID, m-PHENYLENE ESTER, NSC 511721, EINECS 204-637-7, B44H9MFH1S, BRN 0776957, AI3-28286, NSC-511721, DTXSID9044792, mPhenylene isocyanate, Benzene, mdiisocyanato, mPhenylene diisocyanate, 1,3diisocyanatobenzene, Benzene1,3diisocyanate, Benzene 1,3diisocyanate, RefChem:414493, Benzene, 1,3diisocyanato, DTXCID7024792, Isocyanic acid, mphenylene ester, 204-637-7, 1,3-Phenylenediisocyanate, MFCD00002018, UNII-B44H9MFH1S, Benzene,3-diisocyanato-, 1,3-Phenylene diisocyanate [Diisocyanates], SCHEMBL27873, SCHEMBL27893349, SCHEMBL28994982, 1,3-Phenylene diisocyanate, 95%, NSC511721, SBB060414, AKOS015889119, AS-33227, SY049725, DB-238157, NS00021577, P1092, ST50824766, Q5649574
Theoretical properties:
molecular_formula: C8H4N2O2
molecular_weight: 160.13 g/mol
exact_mass: 160.027277375 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 58.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Toluene diisocyanate (TDI) is an organic compound with the formula CH3C6H3(NCO)2. Two of the six possible isomers are commercially important: 2,4-TDI (CAS: 584-84-9) and 2,6-TDI (CAS: 91-08-7). 2,4-TDI is produced in the pure state, but TDI is often marketed as 80/20 and 65/35 mixtures of the 2,4 and 2,6 isomers respectively. It is produced on a large scale, accounting for 34.1% of the global isocyanate market in 2000, second only to MDI. Approximately 1.4 billion kilograms were produced in 2000.  All isomers of TDI are colorless, although commercial samples can appear yellow.
Compound: 2-Butoxyethyl acetate
SMILES: O=C(OCCOCCCC)C
InChIKey: NQBXSWAWVZHKBZ-UHFFFAOYSA-N
Synonyms: 2-Butoxyethyl acetate, 112-07-2, ETHYLENE GLYCOL MONOBUTYL ETHER ACETATE, Butyl cellosolve acetate, Butyl glycol acetate, Ektasolve EB acetate, Ethylene glycol butyl ether acetate, Butylcelosolvacetat, Ethanol, 2-butoxy-, acetate, EGBEA, Glycol monobutyl ether acetate, Acetic acid, 2-butoxyethyl ester, 2-Butoxyethylester kyseliny octove, DTXSID1026904, WK5367RE39, DTXCID006904, RefChem:596629, 203-933-3, Butoxyethyl acetate, Butylglycol acetate, 2-Butoxyethanol acetate, 1-Acetoxy-2-butoxyethane, Ethanol, 2-butoxy-, 1-acetate, MFCD00009457, 2-Butoxyethyl acetate, 99%, Butylcellosolve acetate, n-Butoxyethanol acetate, Butylcelosolvacetat [Czech], CAS-112-07-2, 2-Butoxyethylacetate, Butoxyethanol acetate, HSDB 435, Acetic Acid 2-Butoxyethyl Ester, 2-n-butoxyethyl acetate, EINECS 203-933-3, BRN 1756960, UNII-WK5367RE39, 2-Butoxyethylester kyseliny octove [Czech], Ethylene glycol mono-n-butyl ether acetate, n-Butyl cellosolve acetate, EC 203-933-3, SCHEMBL22372, orb3139175, SCHEMBL8894869, CHEMBL2141776, CHEBI:229414, Tox21_201583, Tox21_303230, MSK156860, SBB061001, AKOS015901539, MSK156860-100M, MSK156860-1000M, NCGC00163968-01, NCGC00163968-02, NCGC00257034-01, NCGC00259132-01, AS-75503, B0700, NS00008743, ST50824781, Ethylene glycol monobutyl ether acetate (BAC), F046728, Q122791, 2-Butoxyethyl acetate Solution in Methanol, 100ug/mL, ETHYLENE GLYCOL MONOBUTYL ETHER ACETATE [HSDB], 2-Butoxyethyl acetate Solution in Methanol, 1000ug/mL
Theoretical properties:
molecular_formula: C8H16O3
molecular_weight: 160.21 g/mol
exact_mass: 160.109944368 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 11
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Fruity
boiling_point: 378 °F at 760 mmHg (USCG, 1999)
melting_point: -82.3 °F (USCG, 1999)
density: 0.942 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: 1.5 % (NIOSH, 2024)
flash_point: 160 °F (USCG, 1999)
vapor_pressure: 0.3 mmHg (NIOSH, 2024)
Descriptions:
pubchem: 2-Butoxyethyl acetate is a carboxylic ester.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Glycol ethers are a class of chemical compounds consisting of alkyl ethers that are based on glycols such as ethylene glycol or propylene glycol. They are commonly used as solvents in paints and cleaners. They have good solvent properties while having higher boiling points than the lower-molecular-weight ethers and alcohols.
SMILES: O=C(/C=C/C=O)CCCCC
InChIKey: SEPPVOUBHWNCAW-FNORWQNLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The enal that is (<i>E</i>)-non-2-enal substituted with an oxo group at C-4.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO
InChIKey: NNDIXBJHNLFJJP-DTLRTWKJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A HETE that consists of arachidonic acid bearing a hydroxy substituent at position 20.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Methamnetamine
SMILES: N(C(Cc1cc2c(cccc2)cc1)C)C
InChIKey: BWWWOLYZMKACSB-UHFFFAOYSA-N
Synonyms: Methamnetamine, Methylnaphetamine, N-Methyl-PAL-287, CAS64BB01B, UNII-CAS64BB01B, PAL-1046, 1178720-66-5, 2-Naphthaleneethanamine, N,alpha-dimethyl-, 2-NAPHTHALENEETHANAMINE, N,.ALPHA.-DIMETHYL-, RefChem:156855, SCHEMBL8694702, SCHEMBL10023024, SCHEMBL29602616, DTXSID801032850, Q21098978
Theoretical properties:
molecular_formula: C14H17N
molecular_weight: 199.29 g/mol
exact_mass: 199.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methamnetamine (also known as methylnaphetamine, MNA, MNT, MNAP, PAL-1046, and MY-10) is a triple monoamine releasing agent of the amphetamine and naphthylaminopropane families. It is the N-methyl analog of the non-neurotoxic experimental drug naphthylaminopropane and the naphthalene analog of methamphetamine. It has been sold online as a designer drug between 2015 and 2016.