JAZL/ChemGist-CHON huggingface dataset:
Compound: EINECS 225-400-4
SMILES: O=C(Oc1ccc(C(C(c2ccc(OC(=O)CC)cc2)CC)CC)cc1)CC
InChIKey: HZLYMVNJKHJFRO-UHFFFAOYSA-N
Synonyms: EINECS 225-400-4, 4,4'-(1,2-Diethylethylene)diphenyl dipropionate, RefChem:506412, 4825-53-0, [4-[4-(4-propanoyloxyphenyl)hexan-3-yl]phenyl] propanoate, MLS000028406, SMR000058378, Oprea1_638290, cid_107342, SCHEMBL4312531, CHEMBL1577591, BDBM40493, DTXSID40964036, HZLYMVNJKHJFRO-UHFFFAOYSA-N, HMS2235M04, STK366321, 3,4-Di-(p-propionoxyphenyl)-n-hexan, AKOS005443007, NCGC00018161-02, ST076726, NS00046717, Hexane-3,4-diylbis(4,1-phenylene) dipropionate, hexane-3,4-diyldibenzene-4,1-diyl dipropanoate, (Hexane-3,4-diyl)di(4,1-phenylene) dipropanoate, hexestrol dipropionate (undefined stereochemistry), Q24883658, 4-[1-ethyl-2-(4-propanoyloxyphenyl)butyl]phenyl propanoate, Hexestrol dipropionate, analytical standard, for drug analysis, propanoic acid [4-[4-[4-(1-oxopropoxy)phenyl]hexan-3-yl]phenyl] ester, propionic acid [4-[1-ethyl-2-(4-propionyloxyphenyl)butyl]phenyl] ester
Theoretical properties:
molecular_formula: C24H30O4
molecular_weight: 382.5 g/mol
exact_mass: 382.21440943 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 11
heavy_atom_count: 28
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: NS00126544
SMILES: O=C(C1C2(C(C3C(C4(C(C=C(OC5CCCC5)CC4)=CC3)C)CC2)CC1)C)C
InChIKey: XAVRSHOUEXATJE-UHFFFAOYSA-N
Synonyms: NS00126544, Quingestronum, Quingestrona, QUINGESTRONE, Quingestronum [INN-Latin], Quingestrona [INN-Spanish], CID6220, 3-Cyclopentyloxy-3,5-pregnadien-20-on, 3-(Cyclopentyloxy)pregna-3,5-dien-20-one, 67-95-8
Theoretical properties:
molecular_formula: C26H38O2
molecular_weight: 382.6 g/mol
exact_mass: 382.287180451 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 28
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: ETHYL CYANOACETATE
SMILES: O=C(OCC)CC#N
InChIKey: ZIUSEGSNTOUIPT-UHFFFAOYSA-N
Synonyms: ETHYL CYANOACETATE, 105-56-6, Ethyl 2-cyanoacetate, Ethyl cyanacetate, Cyanoacetic acid ethyl ester, Cyanoacetic ester, Ethyl cyanoethanoate, Acetic acid, cyano-, ethyl ester, Cyanacetate ethyle, USAF KF-25, Estere cianoacetico, Malonic acid ethyl ester nitrile, Ethylester kyseliny kyanoctove, DTXSID9026718, X9N006U0F8, NSC-8844, DTXCID506718, RefChem:138898, 203-309-0, ethyl cyano acetate, ETHYLCYANOACETATE, NSC 8844, Cyanoacetic acid, ethyl ester, 2-cyanoacetic acid ethyl ester, ethyl-2-cyanoacetate, MFCD00001940, Malonic acid, ethyl ester nitrile, Acetic acid, 2-cyano-, ethyl ester, Ethyl2-Cyanoacetate-13C15N, Cyanacetate ethyle [German], Estere cianoacetico [Italian], HSDB 2769, EINECS 203-309-0, UN2666, Ethylester kyseliny kyanoctove [Czech], BRN 0605871, UNII-X9N006U0F8, AI3-19027, ethyl-cyanoacetate, ethyl 2 cyanoacetate, ethyl 2-cyanoethanoate, ethyl alpha-cyanoacetate, NCCH2COOC2H5, cyanoacetic acid ethylester, EC 203-309-0, cyano acetic acid ethylester, WLN: NC1VO2, SCHEMBL70685, cyano acetic acid ethyl ester, cyano-acetic acid ethyl ester, Ethyl cyanoacetate, >=98%, Ethyl ester of cyanoacetic acid, SCHEMBL1417149, SCHEMBL1417151, SCHEMBL2969891, SCHEMBL6007182, ACID ETHYL ESTER NITRILE, ETHYL CYANOACETATE [MI], CHEMBL3186698, ETHYL CYANOACETATE [HSDB], NSC8844, STR00038, Tox21_200434, ACETIC ACID,CYANO,ETHYL ESTER, BBL012203, SBB040821, STL163545, AKOS000118956, EBC-819632, UN 2666, NCGC00248613-01, NCGC00257988-01, CAS-105-56-6, DB-012763, NS00008396, ST50214399, EN300-19206, C90336, F022111, Q1146961, Ethyl cyanoacetate [UN2666]  [Keep away from food], F0001-0108, InChI=1/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H
Theoretical properties:
molecular_formula: C5H7NO2
molecular_weight: 113.11 g/mol
exact_mass: 113.047678466 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 8
topological_polar_surface_area: 50.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Slight, pleasant odor
boiling_point: 205 °C
melting_point: -22.5 °C
density: 1.0654 g/cu cm at 20 °C
solubility: Very soluble in ethyl ether, ethanol
flash_point: 230 °F (NFPA, 2010)
vapor_pressure: 0.03 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl cyanoacetate is an organic compound that contains a carboxylate ester and a nitrile. It is a colourless liquid with a pleasant odor. This material is useful as a starting material for synthesis due to its variety of functional groups and chemical reactivity.
Compound: JYH5V2N2LA
SMILES: O=C(c1ccc(C)cc1)[C@H]2[C@](O)(c3ccc(C)cc3)CCN(C2)C
InChIKey: SWFNNRQTSSTAGB-PZJWPPBQSA-N
Synonyms: JYH5V2N2LA, 4-hydroxy-1-methyl-4-(4-methylphenyl)-3-piperidyl 4-methylphenyl ketone, 224948-87-2, DTXSID001336012, HOMeP MePh ketone, RefChem:912533, DTXCID801766091, UNII-JYH5V2N2LA, Rel-((3R,4S)-4-hydroxy-1-methyl-4-(4-methylphenyl)-3-piperidinyl)(4-methylphenyl)methanone, Methanone, ((3R,4S)-4-hydroxy-1-methyl-4-(4-methylphenyl)-3-piperidinyl)(4-methylphenyl)-, rel-, Methanone, [(3R,4S)-4-hydroxy-1-methyl-4-(4-methylphenyl)-3-piperidinyl](4-methylphenyl)-, rel-
Theoretical properties:
molecular_formula: C21H25NO2
molecular_weight: 323.4 g/mol
exact_mass: 323.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-Hydroxy-1-methyl-4-(4-methylphenyl)-3-piperidyl 4-methylphenyl ketone is a dopamine transporter reuptake inhibitor used as a lead compound to find a DRI transporter site antagonist (i.e. a compound that fills the ligand binding site without inhibiting the flow of neurotransmitters to the degree that another ligand at its site would).
In the Journal of Medical Chemistry, researchers reported the discovery of a novel dopamine transporter (DAT) inhibitor with significant potential for treating cocaine abuse. Through 3D-database pharmacophore searching, they identified a compound with a unique pharmacological profile, distinct from cocaine, at dopamine, serotonin, and norepinephrine transporter sites. The study highlighted that "hydrophobicity and conformational preference are two additional important parameters that determine affinity at the DAT site." By chemically modifying the lead compound, the team developed a high-affinity analogue that partially mimics cocaine's effects on locomotor activity in mice but lacks its discriminative stimulus effects in rats. These findings suggest the compound could serve as a promising candidate for further evaluation as a therapy for cocaine abuse.
Compound: NE-CHMIMO
SMILES: O=C(c1c2c(ccc1)cccc2)c3c4c(cccc4)n(c3)CC5CCCCC5
InChIKey: HGJYPIZWMHHQKS-UHFFFAOYSA-N
Synonyms: NE-CHMIMO, 5FWB35TKQ2, (1-(Cyclohexylmethyl)-1H-indol-3-yl)-1-naphthalenyl-methanone, Methanone, (1-(cyclohexylmethyl)-1H-indol-3-yl)-1-naphthalenyl-, [1-(cyclohexylmethyl)-1H-indol-3-yl]-1-naphthalenyl-methanone, Methanone, [1-(cyclohexylmethyl)-1H-indol-3-yl]-1-naphthalenyl-, RefChem:164936, 1373876-11-9, UNII-5FWB35TKQ2, [1-(cyclohexylmethyl)indol-3-yl]-naphthalen-1-ylmethanone, DTXSID401046437, YEC87611, NS00117958, Q24891431, [1-(cyclohexylmethyl)indol-3-yl]-(1-naphthyl)methanone, [1-(Cyclohexylmethyl)-1H-indol-3-yl](1-naphthyl)methanone, Methanone, [1-(cyclohexylmethyl)-1H-indol-3-yl]-1-naphthalenyl-; NE-CHMIMO; JWH-018 N-(Cyclohexylmethyl)analogon; [1-(Cyclohexylmethyl)-1H-indol-3-yl](naphthalen-1-yl)methanone; CHM-018
Theoretical properties:
molecular_formula: C26H25NO
molecular_weight: 367.5 g/mol
exact_mass: 367.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 28
topological_polar_surface_area: 22 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: NE-CHMIMO (CHM-018) is an indole-based synthetic cannabinoid that is presumed to be a potent agonist of the CB1 receptor and has been sold online as a designer drug. NE-CHMIMO is the 1-cyclohexylmethyl (instead of 1-pentyl) analogue of the first-generation synthetic cannabinoid JWH-018. The corresponding cyclohexylmethyl derivative of JWH-081 had also been reported several months earlier.
Compound: CINGESTOL
SMILES: O[C@]1(C#C)[C@@]2([C@H]([C@H]3[C@@H]([C@@H]4C(CCCC4)=CC3)CC2)CC1)C
InChIKey: HSYWFJBHXIUUCZ-XGXHKTLJSA-N
Synonyms: CINGESTOL, 16915-71-2, Cingestolum, Cingestolo, VLJ9702J11, DTXSID70168666, 19-Norpregn-5-en-20-yn-17-ol, (17alpha)-, RefChem:918653, DTXCID9091157, 19-nor-17 alpha-pregn-5-en-20-yn-17 beta-ol, 240-964-1, (8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,4,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol, 19-Nor-17alpha-pregn-5-en-20-yn-17-ol, Lutisan, Cingestolo [DCIT], Cingestol [USAN:INN], Cingestolum [INN-Latin], EINECS 240-964-1, UNII-VLJ9702J11, 17alpha-Ethinyl-5-estren-17-ol, (1R,3aS,3bR,9aR,9bS,11aS)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol, (17a)-19-Norpregn-5-en-20-yn-17-ol, CINGESTOL [INN], Cingestol (USAN/INN), CINGESTOL [USAN], (17-alpha)-19-Norpregn-5-en-20-yn-17-ol, SCHEMBL282508, 19-Norpregn-5-en-20-yn-17-ol, (17.alpha.)-, orb1697786, CHEMBL2104104, HSYWFJBHXIUUCZ-XGXHKTLJSA-N, AKOS022181311, 17alpha-19-Norpregn-5-en-20-yn-17-ol, NS00025552, 19-Nor-17-alpha-pregn-5-en-20-yn-17-ol, 19-Nor-17alpha-pregn-5-en-20-yn-17beta-ol, D03509, Q24897556
Theoretical properties:
molecular_formula: C20H28O
molecular_weight: 284.4 g/mol
exact_mass: 284.214015512 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CINGESTOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cingestol (INN, USAN) (former tentative brand name Lutisan), also known as 17α-ethynylestr-5-en-17β-ol, is a steroidal progestin of the 19-nortestosterone group that was never marketed. It was synthesized in 1969 and was developed in the 1970s by Organon as a low-dose, progestogen-only contraceptive, but in 1984, was still described as "under investigation". The drug is an isomer of lynestrenol with the double bond between C5 and C6.
SMILES: OC1(C#C)C2(C(C3C(C4=C(CCCC4)CC3)CC2)CC1)C
InChIKey: DHOKBGHAEUVRMO-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C20H28O
molecular_weight: 284.4 g/mol
exact_mass: 284.214015512 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1C=C2C(C3C(C4C(C(O)(C(=O)C)C(C4)=C)(C)CC3)CC2)CC1
InChIKey: SFLXYFZGKSGFKA-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C21H28O3
molecular_weight: 328.4 g/mol
exact_mass: 328.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C(C1(O)C2(C(C3C(C4(C(C=C(OC5CCCC5)CC4)=CC3)C)CC2)CC1)C)C
InChIKey: RBFQPFFCDLXWQK-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C26H38O3
molecular_weight: 398.6 g/mol
exact_mass: 398.28209507 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 29
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 3-(cyclopentyloxy)-20-oxopregna-3,5-dien-17-yl acetate
SMILES: O=C(OC1(C(=O)C)C2(C(C3C(C4(C(C=C(OC5CCCC5)CC4)=CC3)C)CC2)CC1)C)C
InChIKey: NSRLWNNZHGRGJS-UHFFFAOYSA-N
Synonyms: 3-(cyclopentyloxy)-20-oxopregna-3,5-dien-17-yl acetate
Theoretical properties:
molecular_formula: C28H40O4
molecular_weight: 440.6 g/mol
exact_mass: 440.29265975 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 32
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: BUTYL GLYCIDYL ETHER
SMILES: O1C(COCCCC)C1
InChIKey: YSUQLAYJZDEMOT-UHFFFAOYSA-N
Synonyms: BUTYL GLYCIDYL ETHER, 2-(Butoxymethyl)oxirane, 2426-08-6, n-Butyl glycidyl ether, Oxirane, (butoxymethyl)-, 1-Butoxy-2,3-epoxypropane, (Butoxymethyl)oxirane, Glycidyl butyl ether, Ether, butyl glycidyl, 3-Butoxy-1,2-epoxypropane, Ageflex BGE, 2,3-Epoxypropyl butyl ether, Butyl 2,3-epoxypropyl ether, Propane, 1-butoxy-2,3-epoxy-, Glycidyl n-butyl ether, Sipomer BGE, 1,2-Epoxy-3-butoxypropane, ERL 0810, Oxirane, 2-(butoxymethyl)-, Ether, butyl 2,3-epoxypropyl, DTXSID9024691, Butyl 2,3-epoxy propyl ether, NSC-83413, M03777A62S, TK 10408, 1-BUTYL GLYCIDYL ETHER, DTXCID704691, 1-n-butoxy-2,3-epoxypropane, RefChem:917753, 219-376-4, MFCD00005145, NSC 83413, 25610-58-6, BGE, butoxyoxiran-2-ylmethane, CAS-2426-08-6, Butyl glycidyl ether, n-, CCRIS 828, HSDB 299, butyl-glycidyl-ether, EINECS 219-376-4, Epirez 501, O-BUTYLGLYCIDOL, BRN 0103668, Heloxy 61 (Salt/Mix), 2-(Butoxymethyl)oxirane #, Butyl glycidyl ether, 95%, Butyl glycidyl ether, 97%, NCIOpen2_000973, WLN: T3OTJ B1O4, SCHEMBL29089, Araldite RD-1 (Salt/Mix), SCHEMBL154151, SCHEMBL488961, SCHEMBL998785, SCHEMBL4325293, CHEMBL1530010, UNII-M03777A62S, NSC83413, Tox21_201746, Tox21_303211, (+/-)-BUTYL GLYCIDYL ETHER, BBL010943, SBB060096, STK802039, AKOS005622683, MSK159292-100H, NCGC00091562-01, NCGC00091562-02, NCGC00257227-01, NCGC00259295-01, SY015045, VS-02762, B0697, CS-0238021, NS00005268, ST51046336, EN300-189104, F242580, Butyl glycidyl ether Solution in Hexane, 100ug/mL, Q2404890, Z409191626
Theoretical properties:
molecular_formula: C7H14O2
molecular_weight: 130.18 g/mol
exact_mass: 130.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 9
topological_polar_surface_area: 21.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Clear, colorless liquid
color: Clear, colorless liquid
odor: Irritating odor
boiling_point: 327 °F at 760 mmHg (NTP, 1992)
density: 0.91 (USCG, 1999) - Less dense than water; will float
solubility: 10 to 50 mg/mL at 72 °F (NTP, 1992)
flash_point: 130 °F (NTP, 1992)
vapor_pressure: 3.2 mmHg at 77 °F (NTP, 1992)
Descriptions:
pubchem: n-Butyl glycidyl ether can cause cancer and male reproductive toxicity according to California Labor Code.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: n-Butyl glycidyl ether is an industrial chemical used in adhesives, sealants, and as a paint or coating additive. It is principally used to reduce the viscosity of epoxy resin systems.
Compound: BUTYL LACTATE
SMILES: O=C(OCCCC)C(O)C
InChIKey: MRABAEUHTLLEML-UHFFFAOYSA-N
Synonyms: BUTYL LACTATE, Butyl 2-hydroxypropanoate, 138-22-7, n-Butyl lactate, Propanoic acid, 2-hydroxy-, butyl ester, Lactic acid, butyl ester, 2-Hydroxypropanoic acid butyl ester, Butylester kyseliny mlecne, Butyl alpha-hydroxypropionate, FEMA No. 2205, DTXSID7042196, 0UI63W814U, NSC-6533, DTXCID5022196, RefChem:122266, 205-316-4, Butyllactate, (+/-)-Butyl lactate, NSC 6533, Lactic acid-butyl ester, Lactic Acid Butyl Ester, Butyl 2-Hydroxypropionate, Lactic acid n-butyl ester, Butyl .alpha.-hydroxypropionate, Butyl lactate (natural), 475096-62-9, Butylester kyseliny mlecne [Czech], EINECS 205-316-4, BRN 1721597, UNII-0UI63W814U, AI3-00397, 1-butyl lactate, HSDB 7905, DL-butyl lactate, MFCD00004519, Butyl lactate, 98%, Butyl2-hydroxypropanoate, SCHEMBL26742, BUTYL LACTATE [FHFI], 4-03-00-00649 (Beilstein Handbook Reference), Butyl alpha -hydroxypropionate, SCHEMBL2958899, SCHEMBL9442346, WLN: QY1 & VO4, CHEMBL3183988, FEMA 2205, MRABAEUHTLLEML-UHFFFAOYSA-, NSC6533, (+/-)-N-BUTYL LACTATE, CHEBI:169137, Tox21_301349, SBB061171, AKOS015903784, CS-W018230, NCGC00255732-01, BS-15000, CAS-138-22-7, 2-Hydroxy-butyl ester(2S)-Propanoic acid, DB-003609, DB-069012, L0002, NS00001619, ST50824018, D70202, .ALPHA.-HYDROXYPROPIONIC ACID BUTYL ESTER, Q11370588, butyl (2S)-2-hydroxypropanoate; n-Butyl L-lactate; Butyl (S)-(?)-lactate;, InChI=1/C7H14O3/c1-3-4-5-10-7(9)6(2)8/h6,8H,3-5H2,1-2H3
Theoretical properties:
molecular_formula: C7H14O3
molecular_weight: 146.18 g/mol
exact_mass: 146.094294304 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 10
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Water-white, stable liquid
color: Water-white, stable liquid
odor: Mild, transient odor
boiling_point: 370 °F at 760 mmHg (USCG, 1999)
melting_point: -45 °F (NIOSH, 2024)
density: 0.98 (USCG, 1999) - Less dense than water; will float
solubility: Slight (NIOSH, 2024)
flash_point: 160 °F (USCG, 1999)
vapor_pressure: 0.4 mmHg (NIOSH, 2024)
Descriptions:
pubchem: Butyl lactate 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: n-Butyl lactate is an industrial chemical and food additive.
SMILES: O=C(Oc1cc2c(C3C(C4C(C(O)(c5cocc5)CC4)(C)CC3)=CC2)cc1)C
InChIKey: AEVUURWLDCELOV-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C24H26O4
molecular_weight: 378.5 g/mol
exact_mass: 378.18310931 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 28
topological_polar_surface_area: 59.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O(c1cc2c(C3N(C4C(C(O)(C#C)CC4)(C)CC3)CC2)cc1)C
InChIKey: NTHOJXSFNBUDMY-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C20H25NO2
molecular_weight: 311.4 g/mol
exact_mass: 311.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 32.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Eptamestrol, Etamestrol [INN], UNII-VM88TV4OS5, CID208935, 73764-72-4
SMILES: O=C(Oc1c2c(cc(c1)OC(=O)c3ccccc3)CC(C)C4C2CCC5(C4CCC5(O)C#C)C)c6ccccc6
InChIKey: FMEKKTLRKMEQKJ-UHFFFAOYSA-N
Synonyms: Eptamestrol, Etamestrol [INN], UNII-VM88TV4OS5, CID208935, 73764-72-4
Theoretical properties:
molecular_formula: C35H34O5
molecular_weight: 534.6 g/mol
exact_mass: 534.24062418 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 40
topological_polar_surface_area: 72.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C(OC1(C(=O)C)C2(C(C3C(C4(C(CC5(OCCO5)CC4)=C(C3)C)C)CC2)CC1)C)C
InChIKey: UOYMGHSCINLOBK-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C26H38O5
molecular_weight: 430.6 g/mol
exact_mass: 430.27192431 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 31
topological_polar_surface_area: 61.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 11-AMINOUNDECANOIC ACID
SMILES: O=C(O)CCCCCCCCCCN
InChIKey: GUOSQNAUYHMCRU-UHFFFAOYSA-N
Synonyms: 11-AMINOUNDECANOIC ACID, 2432-99-7, Undecanoic acid, 11-amino-, 11-Aminoundecylic acid, NCI-C50613, SFU34976HB, NSC-240503, NSC-662428, DTXSID5020077, RefChem:907971, DTXCID1077, 219-417-6, 11-Aminoundecanoicacid, 25035-04-5, 11-amino-undecanoic acid, MFCD00008150, NSC662428, CCRIS 39, HSDB 4349, EINECS 219-417-6, NSC 240503, NSC 662428, BRN 1767291, UNII-SFU34976HB, Aminoundecanoic acid; NSC 240503; NSC 662428; Undecanoic acid, 11-amino-;, EC 219-417-6, .omega.-Aminoundecanoic acid, SCHEMBL35890, 4-04-00-02823 (Beilstein Handbook Reference), orb1307583, SCHEMBL9479434, 11-Aminoundecanoic acid, 97%, CHEMBL1903820, CHEBI:82387, AMINOUNDECANOIC ACID, 11-, LMFA01100004, NSC240503, SBB058716, AKOS015855192, CS-W015547, HY-W014831, 11-AMINOUNDECANOIC ACID [HSDB], 11-AMINOUNDECANOIC ACID [IARC], NCGC00163971-01, AS-16035, BP-28235, PD124920, SY012650, DB-046402, NS00008339, ST50825468, C19325, EN300-116808, F14580, 11-Aminoundecanoic acid, purum, >=97.0% (NT), F239061, Q15632699, F0001-0827, 11-Aminoundecanoic acid 100 microg/mL in Acetonitrile:Methanol
Theoretical properties:
molecular_formula: C11H23NO2
molecular_weight: 201.31 g/mol
exact_mass: 201.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 10
heavy_atom_count: 14
topological_polar_surface_area: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 374 to 378 °F (NTP, 1992)
solubility: less than 0.1 mg/mL at 70 °F (NTP, 1992)
Descriptions:
pubchem: 11-Aminoundecanoic acid is a medium-chain fatty acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 11-Aminoundecanoic acid is an organic compound with the formula H2N(CH2)10CO2H.  This white solid is classified as an amine and a fatty acid.  11-Aminoundecanoic acid is a precursor to Nylon-11.
SMILES: O=C(Oc1ccc(/C(=C(/c2ccc(OC(=O)c3occc3)cc2)\CC)/CC)cc1)c4occc4
InChIKey: VUDMUAVGKIZQRY-WCWDXBQESA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: FUROSTILBESTROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O=C1C=C2C(C3C(=C)CC4(C(O)(C#C)C=CC4C3CC2)C)CC1
InChIKey: YJSTYQGZKJHXLN-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C21H24O2
molecular_weight: 308.4 g/mol
exact_mass: 308.177630004 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:
SMILES: OC1(C#C)C2(C(C3C(C4C(=CC(O)CC4)CC3)C(C2)C)CC1)C
InChIKey: DLTWUXUDIFVVOM-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C21H30O2
molecular_weight: 314.5 g/mol
exact_mass: 314.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C(OC1(C#C)C2(C(C3C(C4C(=CC(OC(=O)C)CC4)CC3)C(C2)C)CC1)C)C
InChIKey: GFIDKNMXIYHURY-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C25H34O4
molecular_weight: 398.5 g/mol
exact_mass: 398.24570956 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 29
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: